Unnamed: 0.1
int64 0
27.1k
| Unnamed: 0
int64 0
45.2k
| material_id
stringlengths 4
10
| formation_energy_per_atom
float64 -5.15
0.08
| band_gap
float64 0
17.9
| pretty_formula
stringlengths 1
18
| e_above_hull
float64 0
0.08
| elements
stringlengths 5
40
| cif
stringlengths 689
1.73k
| spacegroup.number
int64 1
229
| spacegroup.number.conv
int64 1
229
| cif.conv
stringlengths 696
5.07k
|
|---|---|---|---|---|---|---|---|---|---|---|---|
8,917 | 15,501 | mp-1001787 | -0.139868 | 0 | LiRh3 | 0 | ['Li', 'Rh'] | # generated using pymatgen
data_LiRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11760415
_cell_length_b 5.11760415
_cell_length_c 5.11760415
_cell_angle_alpha 149.43402666
_cell_angle_beta 125.52486939
_cell_angle_gamma 63.76202469
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiRh3
_chemical_formula_sum 'Li1 Rh3'
_cell_volume 54.91981130
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98473500 0.00000000 0.98473500 1
Rh Rh1 1 0.49454800 0.50000000 0.99454800 1
Rh Rh2 1 0.55322300 0.24436400 0.30885900 1
Rh Rh3 1 0.06449500 0.75563600 0.30885900 1
| 44 | 44 | # generated using pymatgen
data_LiRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.69786400
_cell_length_b 4.68446000
_cell_length_c 8.69119401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiRh3
_chemical_formula_sum 'Li2 Rh6'
_cell_volume 109.83962282
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01526500 0.00000000 1.0
Li Li1 1 0.50000000 0.51526500 0.50000000 1.0
Rh Rh2 1 0.50000000 0.50545200 0.00000000 1.0
Rh Rh3 1 0.50000000 0.19114100 0.25563600 1.0
Rh Rh4 1 0.00000000 0.69114100 0.24436400 1.0
Rh Rh5 1 0.00000000 0.00545200 0.50000000 1.0
Rh Rh6 1 0.00000000 0.69114100 0.75563600 1.0
Rh Rh7 1 0.50000000 0.19114100 0.74436400 1.0
|
8,918 | 9,190 | mp-1227442 | -2.330736 | 5.6261 | Be2BH3O5 | 0 | ['B', 'Be', 'H', 'O'] | # generated using pymatgen
data_Be2BH3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43098300
_cell_length_b 4.46280250
_cell_length_c 5.40791255
_cell_angle_alpha 92.39717945
_cell_angle_beta 89.47273149
_cell_angle_gamma 119.74740847
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2BH3O5
_chemical_formula_sum 'Be2 B1 H3 O5'
_cell_volume 92.75751382
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32687900 0.65755200 0.39390700 1
Be Be1 1 0.66864800 0.34005000 0.59935400 1
B B2 1 0.99980600 0.99984300 0.50176200 1
H H3 1 0.54047400 0.46216600 0.98596900 1
H H4 1 0.92284300 0.46688500 0.98532400 1
H H5 1 0.42809700 0.85977200 0.02697400 1
O O6 1 0.67618500 0.35256300 0.90742000 1
O O7 1 0.31129200 0.00134700 0.50093200 1
O O8 1 0.69134500 0.69132200 0.50043800 1
O O9 1 0.99941500 0.30830300 0.50334800 1
O O10 1 0.30661800 0.62879800 0.09375200 1
| 1 | 1 | # generated using pymatgen
data_Be2BH3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43098300
_cell_length_b 4.46280250
_cell_length_c 5.40791255
_cell_angle_alpha 92.39717945
_cell_angle_beta 89.47273149
_cell_angle_gamma 119.74740847
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2BH3O5
_chemical_formula_sum 'Be2 B1 H3 O5'
_cell_volume 92.75751374
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32687900 0.65755200 0.39390700 1.0
Be Be1 1 0.66864800 0.34005000 0.59935400 1.0
B B2 1 0.99980600 0.99984300 0.50176200 1.0
H H3 1 0.54047400 0.46216600 0.98596900 1.0
H H4 1 0.92284300 0.46688500 0.98532400 1.0
H H5 1 0.42809700 0.85977200 0.02697400 1.0
O O6 1 0.67618500 0.35256300 0.90742000 1.0
O O7 1 0.31129200 0.00134700 0.50093200 1.0
O O8 1 0.69134500 0.69132200 0.50043800 1.0
O O9 1 0.99941500 0.30830300 0.50334800 1.0
O O10 1 0.30661800 0.62879800 0.09375200 1.0
|
8,919 | 11,911 | mp-6766 | -3.346884 | 4.9495 | CaMg(SiO3)2 | 0 | ['Ca', 'Mg', 'Si', 'O'] | # generated using pymatgen
data_CaMg(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69673300
_cell_length_b 6.69673300
_cell_length_c 5.32982658
_cell_angle_alpha 77.96411420
_cell_angle_beta 77.96411420
_cell_angle_gamma 84.78447454
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg(SiO3)2
_chemical_formula_sum 'Ca2 Mg2 Si4 O12'
_cell_volume 228.34824046
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70109000 0.29891000 0.75000000 1
Ca Ca1 1 0.29891000 0.70109000 0.25000000 1
Mg Mg2 1 0.09242500 0.90757500 0.75000000 1
Mg Mg3 1 0.90757500 0.09242500 0.25000000 1
Si Si4 1 0.80691500 0.62061100 0.23270400 1
Si Si5 1 0.19308500 0.37938900 0.76729600 1
Si Si6 1 0.37938900 0.19308500 0.26729600 1
Si Si7 1 0.62061100 0.80691500 0.73270400 1
O O8 1 0.36494700 0.33480000 0.49789800 1
O O9 1 0.66520000 0.63505300 0.00210200 1
O O10 1 0.63505300 0.66520000 0.50210200 1
O O11 1 0.33480000 0.36494700 0.99789800 1
O O12 1 0.61189600 0.11331300 0.18013400 1
O O13 1 0.88668700 0.38810400 0.31986600 1
O O14 1 0.38810400 0.88668700 0.81986600 1
O O15 1 0.11331300 0.61189600 0.68013400 1
O O16 1 0.02771000 0.20331500 0.85716200 1
O O17 1 0.79668500 0.97229000 0.64283800 1
O O18 1 0.97229000 0.79668500 0.14283800 1
O O19 1 0.20331500 0.02771000 0.35716200 1
| 15 | 15 | # generated using pymatgen
data_CaMg(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.89170001
_cell_length_b 9.02990601
_cell_length_c 5.32982658
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.40015686
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg(SiO3)2
_chemical_formula_sum 'Ca4 Mg4 Si8 O24'
_cell_volume 456.69648153
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.29891000 0.25000000 1.0
Ca Ca1 1 0.00000000 0.70109000 0.75000000 1.0
Ca Ca2 1 0.50000000 0.79891000 0.25000000 1.0
Ca Ca3 1 0.50000000 0.20109000 0.75000000 1.0
Mg Mg4 1 0.00000000 0.90757500 0.25000000 1.0
Mg Mg5 1 0.00000000 0.09242500 0.75000000 1.0
Mg Mg6 1 0.50000000 0.40757500 0.25000000 1.0
Mg Mg7 1 0.50000000 0.59242500 0.75000000 1.0
Si Si8 1 0.21376300 0.40684800 0.76729600 1.0
Si Si9 1 0.78623700 0.59315200 0.23270400 1.0
Si Si10 1 0.78623700 0.40684800 0.73270400 1.0
Si Si11 1 0.21376300 0.59315200 0.26729600 1.0
Si Si12 1 0.71376300 0.90684800 0.76729600 1.0
Si Si13 1 0.28623700 0.09315200 0.23270400 1.0
Si Si14 1 0.28623700 0.90684800 0.73270400 1.0
Si Si15 1 0.71376300 0.09315200 0.26729600 1.0
O O16 1 0.84987350 0.48492650 0.50210200 1.0
O O17 1 0.15012650 0.48492650 0.99789800 1.0
O O18 1 0.15012650 0.51507350 0.49789800 1.0
O O19 1 0.84987350 0.51507350 0.00210200 1.0
O O20 1 0.86260450 0.25070850 0.81986600 1.0
O O21 1 0.13739550 0.25070850 0.68013400 1.0
O O22 1 0.13739550 0.74929150 0.18013400 1.0
O O23 1 0.86260450 0.74929150 0.31986600 1.0
O O24 1 0.61551250 0.58780250 0.14283800 1.0
O O25 1 0.38448750 0.58780250 0.35716200 1.0
O O26 1 0.38448750 0.41219750 0.85716200 1.0
O O27 1 0.61551250 0.41219750 0.64283800 1.0
O O28 1 0.34987350 0.98492650 0.50210200 1.0
O O29 1 0.65012650 0.98492650 0.99789800 1.0
O O30 1 0.65012650 0.01507350 0.49789800 1.0
O O31 1 0.34987350 0.01507350 0.00210200 1.0
O O32 1 0.36260450 0.75070850 0.81986600 1.0
O O33 1 0.63739550 0.75070850 0.68013400 1.0
O O34 1 0.63739550 0.24929150 0.18013400 1.0
O O35 1 0.36260450 0.24929150 0.31986600 1.0
O O36 1 0.11551250 0.08780250 0.14283800 1.0
O O37 1 0.88448750 0.08780250 0.35716200 1.0
O O38 1 0.88448750 0.91219750 0.85716200 1.0
O O39 1 0.11551250 0.91219750 0.64283800 1.0
|
8,920 | 32,556 | mp-1104560 | -1.35192 | 0.1728 | Dy2CdTe4 | 0.026172 | ['Cd', 'Dy', 'Te'] | # generated using pymatgen
data_Dy2CdTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93875885
_cell_length_b 8.93875885
_cell_length_c 8.93875885
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CdTe4
_chemical_formula_sum 'Dy4 Cd2 Te8'
_cell_volume 505.02940531
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12500000 0.62500000 0.62500000 1
Dy Dy1 1 0.62500000 0.12500000 0.62500000 1
Dy Dy2 1 0.62500000 0.62500000 0.12500000 1
Dy Dy3 1 0.62500000 0.62500000 0.62500000 1
Cd Cd4 1 0.25000000 0.25000000 0.25000000 1
Cd Cd5 1 0.00000000 0.00000000 0.00000000 1
Te Te6 1 0.85733400 0.38088900 0.38088900 1
Te Te7 1 0.38088900 0.85733400 0.38088900 1
Te Te8 1 0.38088900 0.38088900 0.85733400 1
Te Te9 1 0.38088900 0.38088900 0.38088900 1
Te Te10 1 0.39266600 0.86911100 0.86911100 1
Te Te11 1 0.86911100 0.39266600 0.86911100 1
Te Te12 1 0.86911100 0.86911100 0.39266600 1
Te Te13 1 0.86911100 0.86911100 0.86911100 1
| 227 | 227 | # generated using pymatgen
data_Dy2CdTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.64131400
_cell_length_b 12.64131400
_cell_length_c 12.64131400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CdTe4
_chemical_formula_sum 'Dy16 Cd8 Te32'
_cell_volume 2020.11761954
_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
Dy Dy0 1 0.37500000 0.62500000 0.87500000 1.0
Dy Dy1 1 0.37500000 0.37500000 0.12500000 1.0
Dy Dy2 1 0.12500000 0.87500000 0.87500000 1.0
Dy Dy3 1 0.12500000 0.12500000 0.12500000 1.0
Dy Dy4 1 0.37500000 0.12500000 0.37500000 1.0
Dy Dy5 1 0.37500000 0.87500000 0.62500000 1.0
Dy Dy6 1 0.12500000 0.37500000 0.37500000 1.0
Dy Dy7 1 0.12500000 0.62500000 0.62500000 1.0
Dy Dy8 1 0.87500000 0.62500000 0.37500000 1.0
Dy Dy9 1 0.87500000 0.37500000 0.62500000 1.0
Dy Dy10 1 0.62500000 0.87500000 0.37500000 1.0
Dy Dy11 1 0.62500000 0.12500000 0.62500000 1.0
Dy Dy12 1 0.87500000 0.12500000 0.87500000 1.0
Dy Dy13 1 0.87500000 0.87500000 0.12500000 1.0
Dy Dy14 1 0.62500000 0.37500000 0.87500000 1.0
Dy Dy15 1 0.62500000 0.62500000 0.12500000 1.0
Cd Cd16 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd17 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd18 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd19 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd20 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd21 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd22 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd23 1 0.00000000 0.50000000 0.00000000 1.0
Te Te24 1 0.11911133 0.88088867 0.11911133 1.0
Te Te25 1 0.11911133 0.11911133 0.88088867 1.0
Te Te26 1 0.38088867 0.61911133 0.11911133 1.0
Te Te27 1 0.38088867 0.38088867 0.88088867 1.0
Te Te28 1 0.13088867 0.36911133 0.13088867 1.0
Te Te29 1 0.13088867 0.13088867 0.36911133 1.0
Te Te30 1 0.36911133 0.13088867 0.13088867 1.0
Te Te31 1 0.36911133 0.36911133 0.36911133 1.0
Te Te32 1 0.11911133 0.38088867 0.61911133 1.0
Te Te33 1 0.11911133 0.61911133 0.38088867 1.0
Te Te34 1 0.38088867 0.11911133 0.61911133 1.0
Te Te35 1 0.38088867 0.88088867 0.38088867 1.0
Te Te36 1 0.13088867 0.86911133 0.63088867 1.0
Te Te37 1 0.13088867 0.63088867 0.86911133 1.0
Te Te38 1 0.36911133 0.63088867 0.63088867 1.0
Te Te39 1 0.36911133 0.86911133 0.86911133 1.0
Te Te40 1 0.61911133 0.88088867 0.61911133 1.0
Te Te41 1 0.61911133 0.11911133 0.38088867 1.0
Te Te42 1 0.88088867 0.61911133 0.61911133 1.0
Te Te43 1 0.88088867 0.38088867 0.38088867 1.0
Te Te44 1 0.63088867 0.36911133 0.63088867 1.0
Te Te45 1 0.63088867 0.13088867 0.86911133 1.0
Te Te46 1 0.86911133 0.13088867 0.63088867 1.0
Te Te47 1 0.86911133 0.36911133 0.86911133 1.0
Te Te48 1 0.61911133 0.38088867 0.11911133 1.0
Te Te49 1 0.61911133 0.61911133 0.88088867 1.0
Te Te50 1 0.88088867 0.11911133 0.11911133 1.0
Te Te51 1 0.88088867 0.88088867 0.88088867 1.0
Te Te52 1 0.63088867 0.86911133 0.13088867 1.0
Te Te53 1 0.63088867 0.63088867 0.36911133 1.0
Te Te54 1 0.86911133 0.63088867 0.13088867 1.0
Te Te55 1 0.86911133 0.86911133 0.36911133 1.0
|
8,921 | 8,515 | mp-1025524 | -0.62756 | 0 | Zr2TlC | 0 | ['Zr', 'Tl', 'C'] | # generated using pymatgen
data_Zr2TlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38975170
_cell_length_b 3.38975170
_cell_length_c 15.15401200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999418
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2TlC
_chemical_formula_sum 'Zr4 Tl2 C2'
_cell_volume 150.79747125
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.33333300 0.66666700 0.58123700 1
Zr Zr1 1 0.66666700 0.33333300 0.41876300 1
Zr Zr2 1 0.66666700 0.33333300 0.08123700 1
Zr Zr3 1 0.33333300 0.66666700 0.91876300 1
Tl Tl4 1 0.33333300 0.66666700 0.25000000 1
Tl Tl5 1 0.66666700 0.33333300 0.75000000 1
C C6 1 0.00000000 0.00000000 0.00000000 1
C C7 1 0.00000000 0.00000000 0.50000000 1
| 194 | 194 | # generated using pymatgen
data_Zr2TlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38975170
_cell_length_b 3.38975170
_cell_length_c 15.15401200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2TlC
_chemical_formula_sum 'Zr4 Tl2 C2'
_cell_volume 150.79746226
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.33333333 0.66666667 0.58123700 1.0
Zr Zr1 1 0.66666667 0.33333333 0.41876300 1.0
Zr Zr2 1 0.66666667 0.33333333 0.08123700 1.0
Zr Zr3 1 0.33333333 0.66666667 0.91876300 1.0
Tl Tl4 1 0.33333333 0.66666667 0.25000000 1.0
Tl Tl5 1 0.66666667 0.33333333 0.75000000 1.0
C C6 1 0.00000000 0.00000000 0.00000000 1.0
C C7 1 0.00000000 0.00000000 0.50000000 1.0
|
8,922 | 18,380 | mp-559633 | -1.037422 | 0 | Cu6PbO8 | 0 | ['Cu', 'O', 'Pb'] | # generated using pymatgen
data_Cu6PbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60563033
_cell_length_b 6.60563033
_cell_length_c 6.60563033
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu6PbO8
_chemical_formula_sum 'Cu6 Pb1 O8'
_cell_volume 203.81108411
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Cu Cu1 1 0.50000000 0.00000000 0.00000000 1
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1
Cu Cu3 1 0.00000000 0.50000000 0.00000000 1
Cu Cu4 1 0.00000000 0.50000000 0.50000000 1
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1
Pb Pb6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.85576100 0.43271700 0.85576100 1
O O8 1 0.14423900 0.14423900 0.14423900 1
O O9 1 0.85576100 0.85576100 0.85576100 1
O O10 1 0.56728300 0.14423900 0.14423900 1
O O11 1 0.85576100 0.85576100 0.43271700 1
O O12 1 0.43271700 0.85576100 0.85576100 1
O O13 1 0.14423900 0.14423900 0.56728300 1
O O14 1 0.14423900 0.56728300 0.14423900 1
| 225 | 225 | # generated using pymatgen
data_Cu6PbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34177200
_cell_length_b 9.34177200
_cell_length_c 9.34177200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu6PbO8
_chemical_formula_sum 'Cu24 Pb4 O32'
_cell_volume 815.24433662
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.75000000 0.25000000 0.00000000 1.0
Cu Cu1 1 0.75000000 0.00000000 0.75000000 1.0
Cu Cu2 1 0.00000000 0.25000000 0.25000000 1.0
Cu Cu3 1 0.75000000 0.75000000 0.00000000 1.0
Cu Cu4 1 0.75000000 0.00000000 0.25000000 1.0
Cu Cu5 1 0.00000000 0.25000000 0.75000000 1.0
Cu Cu6 1 0.75000000 0.75000000 0.50000000 1.0
Cu Cu7 1 0.75000000 0.50000000 0.25000000 1.0
Cu Cu8 1 0.00000000 0.75000000 0.75000000 1.0
Cu Cu9 1 0.75000000 0.25000000 0.50000000 1.0
Cu Cu10 1 0.75000000 0.50000000 0.75000000 1.0
Cu Cu11 1 0.00000000 0.75000000 0.25000000 1.0
Cu Cu12 1 0.25000000 0.25000000 0.50000000 1.0
Cu Cu13 1 0.25000000 0.00000000 0.25000000 1.0
Cu Cu14 1 0.50000000 0.25000000 0.75000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.50000000 1.0
Cu Cu16 1 0.25000000 0.00000000 0.75000000 1.0
Cu Cu17 1 0.50000000 0.25000000 0.25000000 1.0
Cu Cu18 1 0.25000000 0.75000000 0.00000000 1.0
Cu Cu19 1 0.25000000 0.50000000 0.75000000 1.0
Cu Cu20 1 0.50000000 0.75000000 0.25000000 1.0
Cu Cu21 1 0.25000000 0.25000000 0.00000000 1.0
Cu Cu22 1 0.25000000 0.50000000 0.25000000 1.0
Cu Cu23 1 0.50000000 0.75000000 0.75000000 1.0
Pb Pb24 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb25 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb26 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb27 1 0.50000000 0.50000000 0.00000000 1.0
O O28 1 0.64423900 0.14423900 0.35576100 1.0
O O29 1 0.64423900 0.14423900 0.64423900 1.0
O O30 1 0.85576100 0.35576100 0.35576100 1.0
O O31 1 0.85576100 0.14423900 0.85576100 1.0
O O32 1 0.85576100 0.14423900 0.14423900 1.0
O O33 1 0.64423900 0.35576100 0.14423900 1.0
O O34 1 0.64423900 0.35576100 0.85576100 1.0
O O35 1 0.85576100 0.35576100 0.64423900 1.0
O O36 1 0.64423900 0.64423900 0.85576100 1.0
O O37 1 0.64423900 0.64423900 0.14423900 1.0
O O38 1 0.85576100 0.85576100 0.85576100 1.0
O O39 1 0.85576100 0.64423900 0.35576100 1.0
O O40 1 0.85576100 0.64423900 0.64423900 1.0
O O41 1 0.64423900 0.85576100 0.64423900 1.0
O O42 1 0.64423900 0.85576100 0.35576100 1.0
O O43 1 0.85576100 0.85576100 0.14423900 1.0
O O44 1 0.14423900 0.14423900 0.85576100 1.0
O O45 1 0.14423900 0.14423900 0.14423900 1.0
O O46 1 0.35576100 0.35576100 0.85576100 1.0
O O47 1 0.35576100 0.14423900 0.35576100 1.0
O O48 1 0.35576100 0.14423900 0.64423900 1.0
O O49 1 0.14423900 0.35576100 0.64423900 1.0
O O50 1 0.14423900 0.35576100 0.35576100 1.0
O O51 1 0.35576100 0.35576100 0.14423900 1.0
O O52 1 0.14423900 0.64423900 0.35576100 1.0
O O53 1 0.14423900 0.64423900 0.64423900 1.0
O O54 1 0.35576100 0.85576100 0.35576100 1.0
O O55 1 0.35576100 0.64423900 0.85576100 1.0
O O56 1 0.35576100 0.64423900 0.14423900 1.0
O O57 1 0.14423900 0.85576100 0.14423900 1.0
O O58 1 0.14423900 0.85576100 0.85576100 1.0
O O59 1 0.35576100 0.85576100 0.64423900 1.0
|
8,923 | 37,630 | mp-1186017 | 0.007621 | 0 | Na3Ag | 0.045182 | ['Ag', 'Na'] | # generated using pymatgen
data_Na3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37507785
_cell_length_b 5.37507785
_cell_length_c 5.37507785
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Ag
_chemical_formula_sum 'Na3 Ag1'
_cell_volume 109.80933952
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Na Na1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 | # generated using pymatgen
data_Na3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60150799
_cell_length_b 7.60150799
_cell_length_c 7.60150799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Ag
_chemical_formula_sum 'Na12 Ag4'
_cell_volume 439.23735710
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.75000000 0.25000000 0.75000000 1.0
Na Na1 1 0.75000000 0.25000000 0.25000000 1.0
Na Na2 1 0.00000000 0.50000000 0.00000000 1.0
Na Na3 1 0.75000000 0.75000000 0.25000000 1.0
Na Na4 1 0.75000000 0.75000000 0.75000000 1.0
Na Na5 1 0.00000000 0.00000000 0.50000000 1.0
Na Na6 1 0.25000000 0.25000000 0.25000000 1.0
Na Na7 1 0.25000000 0.25000000 0.75000000 1.0
Na Na8 1 0.50000000 0.50000000 0.50000000 1.0
Na Na9 1 0.25000000 0.75000000 0.75000000 1.0
Na Na10 1 0.25000000 0.75000000 0.25000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.50000000 0.00000000 1.0
|
8,924 | 321 | mp-31237 | -2.20251 | 0.0194 | CuAsF7 | 0 | ['As', 'Cu', 'F'] | # generated using pymatgen
data_CuAsF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38378053
_cell_length_b 7.38378053
_cell_length_c 7.38378053
_cell_angle_alpha 123.59035216
_cell_angle_beta 123.57739055
_cell_angle_gamma 83.89711630
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAsF7
_chemical_formula_sum 'Cu2 As2 F14'
_cell_volume 267.57495200
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Cu Cu1 1 0.00000000 0.00000000 0.50000000 1
As As2 1 0.50000000 0.00000000 0.50000000 1
As As3 1 0.00000000 0.50000000 0.50000000 1
F F4 1 0.25000000 0.09676700 0.84676700 1
F F5 1 0.75000000 0.90323300 0.15323300 1
F F6 1 0.52980800 0.27445200 0.74464400 1
F F7 1 0.97019200 0.71483500 0.74464400 1
F F8 1 0.06808800 0.35278900 0.64909200 1
F F9 1 0.43191200 0.08100500 0.28470100 1
F F10 1 0.29630400 0.64721100 0.71529900 1
F F11 1 0.20369600 0.91899500 0.35090800 1
F F12 1 0.93191200 0.64721100 0.35090800 1
F F13 1 0.56808800 0.91899500 0.71529900 1
F F14 1 0.70369600 0.35278900 0.28470100 1
F F15 1 0.79630400 0.08100500 0.64909200 1
F F16 1 0.02980800 0.28516500 0.25535600 1
F F17 1 0.47019200 0.72554800 0.25535600 1
| 74 | 74 | # generated using pymatgen
data_CuAsF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97951800
_cell_length_b 6.98099000
_cell_length_c 10.98330400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAsF7
_chemical_formula_sum 'Cu4 As4 F28'
_cell_volume 535.14990402
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu1 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu2 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu3 1 0.75000000 0.75000000 0.75000000 1.0
As As4 1 0.00000000 0.50000000 0.50000000 1.0
As As5 1 0.50000000 0.00000000 0.50000000 1.0
As As6 1 0.50000000 0.00000000 0.00000000 1.0
As As7 1 0.00000000 0.50000000 0.00000000 1.0
F F8 1 0.34676700 0.50000000 0.25000000 1.0
F F9 1 0.15323300 0.00000000 0.25000000 1.0
F F10 1 0.74464400 0.00000000 0.02980800 1.0
F F11 1 0.74464400 0.00000000 0.47019200 1.0
F F12 1 0.46689650 0.18219550 0.38589250 1.0
F F13 1 0.46689650 0.81780450 0.11410750 1.0
F F14 1 0.03310350 0.68219550 0.11410750 1.0
F F15 1 0.03310350 0.31780450 0.38589250 1.0
F F16 1 0.03310350 0.31780450 0.11410750 1.0
F F17 1 0.03310350 0.68219550 0.38589250 1.0
F F18 1 0.46689650 0.81780450 0.38589250 1.0
F F19 1 0.46689650 0.18219550 0.11410750 1.0
F F20 1 0.75535600 0.50000000 0.02980800 1.0
F F21 1 0.75535600 0.50000000 0.47019200 1.0
F F22 1 0.84676700 0.00000000 0.75000000 1.0
F F23 1 0.65323300 0.50000000 0.75000000 1.0
F F24 1 0.24464400 0.50000000 0.52980800 1.0
F F25 1 0.24464400 0.50000000 0.97019200 1.0
F F26 1 0.96689650 0.68219550 0.88589250 1.0
F F27 1 0.96689650 0.31780450 0.61410750 1.0
F F28 1 0.53310350 0.18219550 0.61410750 1.0
F F29 1 0.53310350 0.81780450 0.88589250 1.0
F F30 1 0.53310350 0.81780450 0.61410750 1.0
F F31 1 0.53310350 0.18219550 0.88589250 1.0
F F32 1 0.96689650 0.31780450 0.88589250 1.0
F F33 1 0.96689650 0.68219550 0.61410750 1.0
F F34 1 0.25535600 0.00000000 0.52980800 1.0
F F35 1 0.25535600 0.00000000 0.97019200 1.0
|
8,925 | 26,684 | mp-1215900 | 0.011471 | 0 | YHo | 0.011471 | ['Ho', 'Y'] | # generated using pymatgen
data_YHo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60991913
_cell_length_b 3.60991913
_cell_length_c 5.73085000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00002074
_symmetry_Int_Tables_number 1
_chemical_formula_structural YHo
_chemical_formula_sum 'Y1 Ho1'
_cell_volume 64.67620492
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.33333300 0.66666700 0.50000000 1
| 187 | 187 | # generated using pymatgen
data_YHo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60991913
_cell_length_b 3.60991913
_cell_length_c 5.73085000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YHo
_chemical_formula_sum 'Y1 Ho1'
_cell_volume 64.67621838
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.33333333 0.66666667 0.50000000 1.0
|
8,926 | 44,893 | mp-754186 | -1.860621 | 0 | Mn2InO5 | 0.076163 | ['In', 'Mn', 'O'] | # generated using pymatgen
data_Mn2InO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37868114
_cell_length_b 5.37868114
_cell_length_c 10.27286900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.37261674
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2InO5
_chemical_formula_sum 'Mn4 In2 O10'
_cell_volume 201.26954167
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86208100 0.13791900 0.55757900 1
Mn Mn1 1 0.86208100 0.13791900 0.94242100 1
Mn Mn2 1 0.13791900 0.86208100 0.05757900 1
Mn Mn3 1 0.13791900 0.86208100 0.44242100 1
In In4 1 0.80425300 0.19574700 0.25000000 1
In In5 1 0.19574700 0.80425300 0.75000000 1
O O6 1 0.95289000 0.04711000 0.10808100 1
O O7 1 0.95289000 0.04711000 0.39191900 1
O O8 1 0.68945000 0.31055000 0.44644600 1
O O9 1 0.68945000 0.31055000 0.05355400 1
O O10 1 0.78882400 0.21117600 0.75000000 1
O O11 1 0.21117600 0.78882400 0.25000000 1
O O12 1 0.04711000 0.95289000 0.60808100 1
O O13 1 0.31055000 0.68945000 0.55355400 1
O O14 1 0.04711000 0.95289000 0.89191900 1
O O15 1 0.31055000 0.68945000 0.94644600 1
| 63 | 63 | # generated using pymatgen
data_Mn2InO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91002000
_cell_length_b 10.02160600
_cell_length_c 10.27286900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2InO5
_chemical_formula_sum 'Mn8 In4 O20'
_cell_volume 402.53908332
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.13791900 0.05757900 1.0
Mn Mn1 1 0.00000000 0.13791900 0.44242100 1.0
Mn Mn2 1 0.50000000 0.36208100 0.55757900 1.0
Mn Mn3 1 0.50000000 0.36208100 0.94242100 1.0
Mn Mn4 1 0.50000000 0.63791900 0.05757900 1.0
Mn Mn5 1 0.50000000 0.63791900 0.44242100 1.0
Mn Mn6 1 0.00000000 0.86208100 0.55757900 1.0
Mn Mn7 1 0.00000000 0.86208100 0.94242100 1.0
In In8 1 0.00000000 0.19574700 0.75000000 1.0
In In9 1 0.50000000 0.30425300 0.25000000 1.0
In In10 1 0.50000000 0.69574700 0.75000000 1.0
In In11 1 0.00000000 0.80425300 0.25000000 1.0
O O12 1 0.00000000 0.04711000 0.60808100 1.0
O O13 1 0.00000000 0.04711000 0.89191900 1.0
O O14 1 0.00000000 0.31055000 0.94644600 1.0
O O15 1 0.00000000 0.31055000 0.55355400 1.0
O O16 1 0.00000000 0.21117600 0.25000000 1.0
O O17 1 0.50000000 0.28882400 0.75000000 1.0
O O18 1 0.50000000 0.45289000 0.10808100 1.0
O O19 1 0.50000000 0.18945000 0.05355400 1.0
O O20 1 0.50000000 0.45289000 0.39191900 1.0
O O21 1 0.50000000 0.18945000 0.44644600 1.0
O O22 1 0.50000000 0.54711000 0.60808100 1.0
O O23 1 0.50000000 0.54711000 0.89191900 1.0
O O24 1 0.50000000 0.81055000 0.94644600 1.0
O O25 1 0.50000000 0.81055000 0.55355400 1.0
O O26 1 0.50000000 0.71117600 0.25000000 1.0
O O27 1 0.00000000 0.78882400 0.75000000 1.0
O O28 1 0.00000000 0.95289000 0.10808100 1.0
O O29 1 0.00000000 0.68945000 0.05355400 1.0
O O30 1 0.00000000 0.95289000 0.39191900 1.0
O O31 1 0.00000000 0.68945000 0.44644600 1.0
|
8,927 | 32,647 | mp-1208543 | -2.573899 | 0 | Tb2CoPtO6 | 0.026509 | ['Co', 'O', 'Pt', 'Tb'] | # generated using pymatgen
data_Tb2CoPtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78203300
_cell_length_b 5.34765200
_cell_length_c 9.37842784
_cell_angle_alpha 55.41644247
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2CoPtO6
_chemical_formula_sum 'Tb4 Co2 Pt2 O12'
_cell_volume 238.74346173
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07446300 0.72290200 0.75141200 1
Tb Tb1 1 0.92553700 0.27709800 0.24858800 1
Tb Tb2 1 0.57446300 0.27709800 0.74858800 1
Tb Tb3 1 0.42553700 0.72290200 0.25141200 1
Co Co4 1 0.50000000 0.50000000 0.00000000 1
Co Co5 1 0.00000000 0.50000000 0.50000000 1
Pt Pt6 1 0.50000000 0.00000000 0.50000000 1
Pt Pt7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.45137800 0.87474100 0.74929600 1
O O9 1 0.54862200 0.12525900 0.25070400 1
O O10 1 0.95137800 0.12525900 0.75070400 1
O O11 1 0.04862200 0.87474100 0.24929600 1
O O12 1 0.80094600 0.75030800 0.56486200 1
O O13 1 0.19905400 0.24969200 0.43513800 1
O O14 1 0.30094600 0.24969200 0.93513800 1
O O15 1 0.69905400 0.75030800 0.06486200 1
O O16 1 0.30946000 0.62867600 0.55723400 1
O O17 1 0.69054000 0.37132400 0.44276600 1
O O18 1 0.80946000 0.37132400 0.94276600 1
O O19 1 0.19054000 0.62867600 0.05723400 1
| 14 | 14 | # generated using pymatgen
data_Tb2CoPtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34765200
_cell_length_b 5.78203300
_cell_length_c 9.37842784
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.58355753
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2CoPtO6
_chemical_formula_sum 'Tb4 Co2 Pt2 O12'
_cell_volume 238.74346168
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27709800 0.92553700 0.75141200 1.0
Tb Tb1 1 0.72290200 0.07446300 0.24858800 1.0
Tb Tb2 1 0.72290200 0.42553700 0.74858800 1.0
Tb Tb3 1 0.27709800 0.57446300 0.25141200 1.0
Co Co4 1 0.50000000 0.50000000 0.00000000 1.0
Co Co5 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt6 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.12525900 0.54862200 0.74929600 1.0
O O9 1 0.87474100 0.45137800 0.25070400 1.0
O O10 1 0.87474100 0.04862200 0.75070400 1.0
O O11 1 0.12525900 0.95137800 0.24929600 1.0
O O12 1 0.24969200 0.19905400 0.56486200 1.0
O O13 1 0.75030800 0.80094600 0.43513800 1.0
O O14 1 0.75030800 0.69905400 0.93513800 1.0
O O15 1 0.24969200 0.30094600 0.06486200 1.0
O O16 1 0.37132400 0.69054000 0.55723400 1.0
O O17 1 0.62867600 0.30946000 0.44276600 1.0
O O18 1 0.62867600 0.19054000 0.94276600 1.0
O O19 1 0.37132400 0.80946000 0.05723400 1.0
|
8,928 | 31,646 | mp-1208633 | -3.080664 | 4.4543 | SrLiPO4 | 0.023669 | ['Li', 'O', 'P', 'Sr'] | # generated using pymatgen
data_SrLiPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08372525
_cell_length_b 5.08372525
_cell_length_c 8.44133000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999029
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLiPO4
_chemical_formula_sum 'Sr2 Li2 P2 O8'
_cell_volume 188.93207553
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.98310900 1
Sr Sr1 1 0.00000000 0.00000000 0.48310900 1
Li Li2 1 0.66666700 0.33333300 0.17480100 1
Li Li3 1 0.33333300 0.66666700 0.67480100 1
P P4 1 0.66666700 0.33333300 0.77122200 1
P P5 1 0.33333300 0.66666700 0.27122200 1
O O6 1 0.66666700 0.33333300 0.95469900 1
O O7 1 0.33333300 0.66666700 0.45469900 1
O O8 1 0.94099400 0.30321700 0.71493900 1
O O9 1 0.36222300 0.05900600 0.71493900 1
O O10 1 0.05900600 0.69678300 0.21493900 1
O O11 1 0.69678300 0.63777700 0.71493900 1
O O12 1 0.63777700 0.94099400 0.21493900 1
O O13 1 0.30321700 0.36222300 0.21493900 1
| 173 | 173 | # generated using pymatgen
data_SrLiPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08372525
_cell_length_b 5.08372525
_cell_length_c 8.44133000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLiPO4
_chemical_formula_sum 'Sr2 Li2 P2 O8'
_cell_volume 188.93205677
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.98310900 1.0
Sr Sr1 1 0.00000000 0.00000000 0.48310900 1.0
Li Li2 1 0.66666667 0.33333333 0.17480100 1.0
Li Li3 1 0.33333333 0.66666667 0.67480100 1.0
P P4 1 0.66666667 0.33333333 0.77122200 1.0
P P5 1 0.33333333 0.66666667 0.27122200 1.0
O O6 1 0.66666667 0.33333333 0.95469900 1.0
O O7 1 0.33333333 0.66666667 0.45469900 1.0
O O8 1 0.94099400 0.30321700 0.71493900 1.0
O O9 1 0.36222300 0.05900600 0.71493900 1.0
O O10 1 0.05900600 0.69678300 0.21493900 1.0
O O11 1 0.69678300 0.63777700 0.71493900 1.0
O O12 1 0.63777700 0.94099400 0.21493900 1.0
O O13 1 0.30321700 0.36222300 0.21493900 1.0
|
8,929 | 25,412 | mp-7238 | -3.45758 | 4.7415 | NdBO3 | 0.007969 | ['B', 'Nd', 'O'] | # generated using pymatgen
data_NdBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08363100
_cell_length_b 5.80358900
_cell_length_c 8.14229300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdBO3
_chemical_formula_sum 'Nd4 B4 O12'
_cell_volume 240.22455338
_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 0.25000000 0.25767000 0.41484400 1
Nd Nd1 1 0.75000000 0.74233000 0.58515600 1
Nd Nd2 1 0.25000000 0.75767000 0.08515600 1
Nd Nd3 1 0.75000000 0.24233000 0.91484400 1
B B4 1 0.25000000 0.41959700 0.76228900 1
B B5 1 0.75000000 0.58040300 0.23771100 1
B B6 1 0.25000000 0.91959700 0.73771100 1
B B7 1 0.75000000 0.08040300 0.26228900 1
O O8 1 0.48459500 0.91476200 0.82366000 1
O O9 1 0.98459500 0.08523800 0.17634000 1
O O10 1 0.01540500 0.41476200 0.67634000 1
O O11 1 0.51540500 0.58523800 0.32366000 1
O O12 1 0.75000000 0.09521000 0.43082500 1
O O13 1 0.25000000 0.90479000 0.56917500 1
O O14 1 0.75000000 0.59521000 0.06917500 1
O O15 1 0.25000000 0.40479000 0.93082500 1
O O16 1 0.51540500 0.08523800 0.17634000 1
O O17 1 0.01540500 0.91476200 0.82366000 1
O O18 1 0.98459500 0.58523800 0.32366000 1
O O19 1 0.48459500 0.41476200 0.67634000 1
| 62 | 62 | # generated using pymatgen
data_NdBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08363100
_cell_length_b 5.80358900
_cell_length_c 8.14229300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdBO3
_chemical_formula_sum 'Nd4 B4 O12'
_cell_volume 240.22455338
_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 0.25000000 0.75767000 0.91484400 1.0
Nd Nd1 1 0.75000000 0.24233000 0.08515600 1.0
Nd Nd2 1 0.25000000 0.25767000 0.58515600 1.0
Nd Nd3 1 0.75000000 0.74233000 0.41484400 1.0
B B4 1 0.25000000 0.91959700 0.26228900 1.0
B B5 1 0.75000000 0.08040300 0.73771100 1.0
B B6 1 0.25000000 0.41959700 0.23771100 1.0
B B7 1 0.75000000 0.58040300 0.76228900 1.0
O O8 1 0.01540500 0.41476200 0.32366000 1.0
O O9 1 0.51540500 0.58523800 0.67634000 1.0
O O10 1 0.48459500 0.91476200 0.17634000 1.0
O O11 1 0.98459500 0.08523800 0.82366000 1.0
O O12 1 0.75000000 0.59521000 0.93082500 1.0
O O13 1 0.25000000 0.40479000 0.06917500 1.0
O O14 1 0.75000000 0.09521000 0.56917500 1.0
O O15 1 0.25000000 0.90479000 0.43082500 1.0
O O16 1 0.98459500 0.58523800 0.67634000 1.0
O O17 1 0.48459500 0.41476200 0.32366000 1.0
O O18 1 0.51540500 0.08523800 0.82366000 1.0
O O19 1 0.01540500 0.91476200 0.17634000 1.0
|
8,930 | 17,363 | mp-5670 | -3.24621 | 0 | LiTi2O4 | 0 | ['Li', 'Ti', 'O'] | # generated using pymatgen
data_LiTi2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98603226
_cell_length_b 5.98603226
_cell_length_c 5.98603226
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTi2O4
_chemical_formula_sum 'Li2 Ti4 O8'
_cell_volume 151.67086379
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
Ti Ti2 1 0.12500000 0.12500000 0.12500000 1
Ti Ti3 1 0.12500000 0.12500000 0.62500000 1
Ti Ti4 1 0.12500000 0.62500000 0.12500000 1
Ti Ti5 1 0.62500000 0.12500000 0.12500000 1
O O6 1 0.33717100 0.88761000 0.88761000 1
O O7 1 0.36239000 0.36239000 0.36239000 1
O O8 1 0.91282900 0.36239000 0.36239000 1
O O9 1 0.88761000 0.88761000 0.33717100 1
O O10 1 0.88761000 0.88761000 0.88761000 1
O O11 1 0.36239000 0.91282900 0.36239000 1
O O12 1 0.36239000 0.36239000 0.91282900 1
O O13 1 0.88761000 0.33717100 0.88761000 1
| 227 | 227 | # generated using pymatgen
data_LiTi2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46552801
_cell_length_b 8.46552801
_cell_length_c 8.46552801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTi2O4
_chemical_formula_sum 'Li8 Ti16 O32'
_cell_volume 606.68345665
_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
Li Li0 1 0.25000000 0.25000000 0.25000000 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
Li Li2 1 0.25000000 0.75000000 0.75000000 1.0
Li Li3 1 0.50000000 0.00000000 0.50000000 1.0
Li Li4 1 0.75000000 0.25000000 0.75000000 1.0
Li Li5 1 0.00000000 0.50000000 0.50000000 1.0
Li Li6 1 0.75000000 0.75000000 0.25000000 1.0
Li Li7 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti8 1 0.12500000 0.12500000 0.62500000 1.0
Ti Ti9 1 0.12500000 0.37500000 0.87500000 1.0
Ti Ti10 1 0.37500000 0.37500000 0.62500000 1.0
Ti Ti11 1 0.37500000 0.12500000 0.87500000 1.0
Ti Ti12 1 0.12500000 0.62500000 0.12500000 1.0
Ti Ti13 1 0.12500000 0.87500000 0.37500000 1.0
Ti Ti14 1 0.37500000 0.87500000 0.12500000 1.0
Ti Ti15 1 0.37500000 0.62500000 0.37500000 1.0
Ti Ti16 1 0.62500000 0.12500000 0.12500000 1.0
Ti Ti17 1 0.62500000 0.37500000 0.37500000 1.0
Ti Ti18 1 0.87500000 0.37500000 0.12500000 1.0
Ti Ti19 1 0.87500000 0.12500000 0.37500000 1.0
Ti Ti20 1 0.62500000 0.62500000 0.62500000 1.0
Ti Ti21 1 0.62500000 0.87500000 0.87500000 1.0
Ti Ti22 1 0.87500000 0.87500000 0.62500000 1.0
Ti Ti23 1 0.87500000 0.62500000 0.87500000 1.0
O O24 1 0.11239033 0.38760967 0.11239033 1.0
O O25 1 0.36239033 0.36239033 0.86239033 1.0
O O26 1 0.13760967 0.86239033 0.13760967 1.0
O O27 1 0.38760967 0.11239033 0.11239033 1.0
O O28 1 0.38760967 0.38760967 0.38760967 1.0
O O29 1 0.13760967 0.13760967 0.86239033 1.0
O O30 1 0.36239033 0.63760967 0.13760967 1.0
O O31 1 0.11239033 0.11239033 0.38760967 1.0
O O32 1 0.11239033 0.88760967 0.61239033 1.0
O O33 1 0.36239033 0.86239033 0.36239033 1.0
O O34 1 0.13760967 0.36239033 0.63760967 1.0
O O35 1 0.38760967 0.61239033 0.61239033 1.0
O O36 1 0.38760967 0.88760967 0.88760967 1.0
O O37 1 0.13760967 0.63760967 0.36239033 1.0
O O38 1 0.36239033 0.13760967 0.63760967 1.0
O O39 1 0.11239033 0.61239033 0.88760967 1.0
O O40 1 0.61239033 0.38760967 0.61239033 1.0
O O41 1 0.86239033 0.36239033 0.36239033 1.0
O O42 1 0.63760967 0.86239033 0.63760967 1.0
O O43 1 0.88760967 0.11239033 0.61239033 1.0
O O44 1 0.88760967 0.38760967 0.88760967 1.0
O O45 1 0.63760967 0.13760967 0.36239033 1.0
O O46 1 0.86239033 0.63760967 0.63760967 1.0
O O47 1 0.61239033 0.11239033 0.88760967 1.0
O O48 1 0.61239033 0.88760967 0.11239033 1.0
O O49 1 0.86239033 0.86239033 0.86239033 1.0
O O50 1 0.63760967 0.36239033 0.13760967 1.0
O O51 1 0.88760967 0.61239033 0.11239033 1.0
O O52 1 0.88760967 0.88760967 0.38760967 1.0
O O53 1 0.63760967 0.63760967 0.86239033 1.0
O O54 1 0.86239033 0.13760967 0.13760967 1.0
O O55 1 0.61239033 0.61239033 0.38760967 1.0
|
8,931 | 32,129 | mp-1187723 | -0.546575 | 0 | Y2CuAu | 0.025545 | ['Au', 'Cu', 'Y'] | # generated using pymatgen
data_Y2CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01856169
_cell_length_b 5.01856169
_cell_length_c 5.01856169
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2CuAu
_chemical_formula_sum 'Y2 Cu1 Au1'
_cell_volume 89.37638858
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.75000000 0.75000000 0.75000000 1
Y Y1 1 0.25000000 0.25000000 0.25000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 | # generated using pymatgen
data_Y2CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09731801
_cell_length_b 7.09731801
_cell_length_c 7.09731801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2CuAu
_chemical_formula_sum 'Y8 Cu4 Au4'
_cell_volume 357.50555518
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.75000000 0.25000000 0.25000000 1.0
Y Y1 1 0.75000000 0.25000000 0.75000000 1.0
Y Y2 1 0.75000000 0.75000000 0.75000000 1.0
Y Y3 1 0.75000000 0.75000000 0.25000000 1.0
Y Y4 1 0.25000000 0.25000000 0.75000000 1.0
Y Y5 1 0.25000000 0.25000000 0.25000000 1.0
Y Y6 1 0.25000000 0.75000000 0.25000000 1.0
Y Y7 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu8 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
|
8,932 | 3,997 | mp-9977 | -0.309598 | 0 | Er2FeC4 | 0 | ['C', 'Er', 'Fe'] | # generated using pymatgen
data_Er2FeC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53495055
_cell_length_b 6.53495055
_cell_length_c 6.53495055
_cell_angle_alpha 135.06813546
_cell_angle_beta 110.39284491
_cell_angle_gamma 86.76667837
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2FeC4
_chemical_formula_sum 'Er4 Fe2 C8'
_cell_volume 176.95363103
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.51094700 0.85539000 0.65555800 1
Er Er1 1 0.48905300 0.14461000 0.34444200 1
Er Er2 1 0.80016800 0.64461000 0.15555800 1
Er Er3 1 0.19983200 0.35539000 0.84444200 1
Fe Fe4 1 0.00000000 0.25000000 0.25000000 1
Fe Fe5 1 0.00000000 0.75000000 0.75000000 1
C C6 1 0.24421100 0.57805000 0.66616000 1
C C7 1 0.75578900 0.42195000 0.33384000 1
C C8 1 0.08811000 0.92195000 0.16616000 1
C C9 1 0.91189000 0.07805000 0.83384000 1
C C10 1 0.46808600 0.62938400 0.83870100 1
C C11 1 0.53191400 0.37061600 0.16129900 1
C C12 1 0.79068300 0.12938400 0.66129900 1
C C13 1 0.20931700 0.87061600 0.33870100 1
| 72 | 72 | # generated using pymatgen
data_Er2FeC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99445400
_cell_length_b 7.45984000
_cell_length_c 9.49887000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2FeC4
_chemical_formula_sum 'Er8 Fe4 C16'
_cell_volume 353.90726174
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.15555750 0.35538950 1.0
Er Er1 1 0.50000000 0.84444250 0.64461050 1.0
Er Er2 1 0.00000000 0.15555750 0.64461050 1.0
Er Er3 1 0.00000000 0.84444250 0.35538950 1.0
Er Er4 1 0.00000000 0.65555750 0.85538950 1.0
Er Er5 1 0.00000000 0.34444250 0.14461050 1.0
Er Er6 1 0.50000000 0.65555750 0.14461050 1.0
Er Er7 1 0.50000000 0.34444250 0.85538950 1.0
Fe Fe8 1 0.25000000 0.00000000 0.00000000 1.0
Fe Fe9 1 0.75000000 0.00000000 0.00000000 1.0
Fe Fe10 1 0.75000000 0.50000000 0.50000000 1.0
Fe Fe11 1 0.25000000 0.50000000 0.50000000 1.0
C C12 1 0.00000000 0.66616050 0.57805050 1.0
C C13 1 0.00000000 0.33383950 0.42194950 1.0
C C14 1 0.50000000 0.66616050 0.42194950 1.0
C C15 1 0.50000000 0.33383950 0.57805050 1.0
C C16 1 0.00000000 0.83870150 0.62938450 1.0
C C17 1 0.00000000 0.16129850 0.37061550 1.0
C C18 1 0.50000000 0.16129850 0.62938450 1.0
C C19 1 0.50000000 0.83870150 0.37061550 1.0
C C20 1 0.50000000 0.16616050 0.07805050 1.0
C C21 1 0.50000000 0.83383950 0.92194950 1.0
C C22 1 0.00000000 0.16616050 0.92194950 1.0
C C23 1 0.00000000 0.83383950 0.07805050 1.0
C C24 1 0.50000000 0.33870150 0.12938450 1.0
C C25 1 0.50000000 0.66129850 0.87061550 1.0
C C26 1 0.00000000 0.66129850 0.12938450 1.0
C C27 1 0.00000000 0.33870150 0.87061550 1.0
|
8,933 | 42,403 | mp-755685 | -3.85261 | 4.2072 | SmYO3 | 0.063827 | ['O', 'Sm', 'Y'] | # generated using pymatgen
data_SmYO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87908400
_cell_length_b 6.00962800
_cell_length_c 8.50855700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmYO3
_chemical_formula_sum 'Sm4 Y4 O12'
_cell_volume 300.61674477
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.99520600 0.46606600 0.48088100 1
Sm Sm1 1 0.50479400 0.96606600 0.48088100 1
Sm Sm2 1 0.49520600 0.03393400 0.98088100 1
Sm Sm3 1 0.00479400 0.53393400 0.98088100 1
Y Y4 1 0.00118600 0.97873900 0.21309800 1
Y Y5 1 0.49881400 0.47873900 0.21309800 1
Y Y6 1 0.50118600 0.52126100 0.71309800 1
Y Y7 1 0.99881400 0.02126100 0.71309800 1
O O8 1 0.15102900 0.37687000 0.75175300 1
O O9 1 0.13280000 0.08552800 0.45369300 1
O O10 1 0.20698900 0.26213000 0.11219400 1
O O11 1 0.29301100 0.76213000 0.11219400 1
O O12 1 0.36720000 0.58552800 0.45369300 1
O O13 1 0.34897100 0.87687000 0.75175300 1
O O14 1 0.65102900 0.12313000 0.25175300 1
O O15 1 0.63280000 0.41447200 0.95369300 1
O O16 1 0.70698900 0.23787000 0.61219400 1
O O17 1 0.79301100 0.73787000 0.61219400 1
O O18 1 0.86720000 0.91447200 0.95369300 1
O O19 1 0.84897100 0.62313000 0.25175300 1
| 33 | 33 | # generated using pymatgen
data_SmYO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87908400
_cell_length_b 6.00962800
_cell_length_c 8.50855700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmYO3
_chemical_formula_sum 'Sm4 Y4 O12'
_cell_volume 300.61674477
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.99520600 0.46606600 0.51911900 1.0
Sm Sm1 1 0.50479400 0.96606600 0.51911900 1.0
Sm Sm2 1 0.49520600 0.03393400 0.01911900 1.0
Sm Sm3 1 0.00479400 0.53393400 0.01911900 1.0
Y Y4 1 0.00118600 0.97873900 0.78690200 1.0
Y Y5 1 0.49881400 0.47873900 0.78690200 1.0
Y Y6 1 0.50118600 0.52126100 0.28690200 1.0
Y Y7 1 0.99881400 0.02126100 0.28690200 1.0
O O8 1 0.15102900 0.37687000 0.24824700 1.0
O O9 1 0.13280000 0.08552800 0.54630700 1.0
O O10 1 0.20698900 0.26213000 0.88780600 1.0
O O11 1 0.29301100 0.76213000 0.88780600 1.0
O O12 1 0.36720000 0.58552800 0.54630700 1.0
O O13 1 0.34897100 0.87687000 0.24824700 1.0
O O14 1 0.65102900 0.12313000 0.74824700 1.0
O O15 1 0.63280000 0.41447200 0.04630700 1.0
O O16 1 0.70698900 0.23787000 0.38780600 1.0
O O17 1 0.79301100 0.73787000 0.38780600 1.0
O O18 1 0.86720000 0.91447200 0.04630700 1.0
O O19 1 0.84897100 0.62313000 0.74824700 1.0
|
8,934 | 44,333 | mp-510056 | -2.077787 | 0 | CaV4(CuO4)3 | 0.074954 | ['Ca', 'Cu', 'O', 'V'] | # generated using pymatgen
data_CaV4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41600809
_cell_length_b 6.41600809
_cell_length_c 6.41600809
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaV4(CuO4)3
_chemical_formula_sum 'Ca1 V4 Cu3 O12'
_cell_volume 203.31659069
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
V V1 1 0.50000000 0.50000000 0.50000000 1
V V2 1 0.00000000 0.50000000 0.00000000 1
V V3 1 0.00000000 0.00000000 0.50000000 1
V V4 1 0.50000000 0.00000000 0.00000000 1
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1
Cu Cu6 1 0.50000000 0.00000000 0.50000000 1
Cu Cu7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.17961200 0.87736400 0.69775200 1
O O9 1 0.17961200 0.48185900 0.30224800 1
O O10 1 0.82038800 0.51814100 0.69775200 1
O O11 1 0.30224800 0.17961200 0.48185900 1
O O12 1 0.87736400 0.69775200 0.17961200 1
O O13 1 0.12263600 0.30224800 0.82038800 1
O O14 1 0.30224800 0.82038800 0.12263600 1
O O15 1 0.48185900 0.30224800 0.17961200 1
O O16 1 0.82038800 0.12263600 0.30224800 1
O O17 1 0.69775200 0.17961200 0.87736400 1
O O18 1 0.69775200 0.82038800 0.51814100 1
O O19 1 0.51814100 0.69775200 0.82038800 1
| 204 | 204 | # generated using pymatgen
data_CaV4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40856800
_cell_length_b 7.40856800
_cell_length_c 7.40856800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaV4(CuO4)3
_chemical_formula_sum 'Ca2 V8 Cu6 O24'
_cell_volume 406.63318076
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1.0
V V2 1 0.25000000 0.25000000 0.25000000 1.0
V V3 1 0.75000000 0.25000000 0.25000000 1.0
V V4 1 0.25000000 0.75000000 0.25000000 1.0
V V5 1 0.25000000 0.25000000 0.75000000 1.0
V V6 1 0.75000000 0.75000000 0.75000000 1.0
V V7 1 0.25000000 0.75000000 0.75000000 1.0
V V8 1 0.75000000 0.25000000 0.75000000 1.0
V V9 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu10 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu13 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.17961200 0.69775200 1.0
O O17 1 0.00000000 0.17961200 0.30224800 1.0
O O18 1 0.50000000 0.32038800 0.19775200 1.0
O O19 1 0.30224800 0.00000000 0.17961200 1.0
O O20 1 0.17961200 0.69775200 0.00000000 1.0
O O21 1 0.32038800 0.80224800 0.50000000 1.0
O O22 1 0.80224800 0.50000000 0.32038800 1.0
O O23 1 0.17961200 0.30224800 0.00000000 1.0
O O24 1 0.50000000 0.32038800 0.80224800 1.0
O O25 1 0.69775200 0.00000000 0.17961200 1.0
O O26 1 0.19775200 0.50000000 0.32038800 1.0
O O27 1 0.32038800 0.19775200 0.50000000 1.0
O O28 1 0.50000000 0.67961200 0.19775200 1.0
O O29 1 0.50000000 0.67961200 0.80224800 1.0
O O30 1 0.00000000 0.82038800 0.69775200 1.0
O O31 1 0.80224800 0.50000000 0.67961200 1.0
O O32 1 0.67961200 0.19775200 0.50000000 1.0
O O33 1 0.82038800 0.30224800 0.00000000 1.0
O O34 1 0.30224800 0.00000000 0.82038800 1.0
O O35 1 0.67961200 0.80224800 0.50000000 1.0
O O36 1 0.00000000 0.82038800 0.30224800 1.0
O O37 1 0.19775200 0.50000000 0.67961200 1.0
O O38 1 0.69775200 0.00000000 0.82038800 1.0
O O39 1 0.82038800 0.69775200 0.00000000 1.0
|
8,935 | 28,057 | mp-1111045 | -3.357477 | 5.9981 | CsRb2AlF6 | 0.014812 | ['Al', 'Cs', 'F', 'Rb'] | # generated using pymatgen
data_CsRb2AlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57038388
_cell_length_b 6.57038388
_cell_length_c 6.57038388
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRb2AlF6
_chemical_formula_sum 'Cs1 Rb2 Al1 F6'
_cell_volume 200.56596437
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Rb Rb2 1 0.25000000 0.25000000 0.25000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.80186500 0.19813500 0.19813500 1
F F5 1 0.19813500 0.19813500 0.80186500 1
F F6 1 0.19813500 0.80186500 0.80186500 1
F F7 1 0.19813500 0.80186500 0.19813500 1
F F8 1 0.80186500 0.19813500 0.80186500 1
F F9 1 0.80186500 0.80186500 0.19813500 1
| 225 | 225 | # generated using pymatgen
data_CsRb2AlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.29192599
_cell_length_b 9.29192599
_cell_length_c 9.29192599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRb2AlF6
_chemical_formula_sum 'Cs4 Rb8 Al4 F24'
_cell_volume 802.26385569
_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 0.00000000 0.50000000 0.00000000 1.0
Cs Cs1 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs3 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb4 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb8 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb9 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb11 1 0.25000000 0.75000000 0.75000000 1.0
Al Al12 1 0.00000000 0.00000000 0.00000000 1.0
Al Al13 1 0.00000000 0.50000000 0.50000000 1.0
Al Al14 1 0.50000000 0.00000000 0.50000000 1.0
Al Al15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.19813500 0.00000000 1.0
F F17 1 0.69813500 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.80186500 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.69813500 1.0
F F20 1 0.00000000 0.50000000 0.30186500 1.0
F F21 1 0.80186500 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.69813500 0.50000000 1.0
F F23 1 0.69813500 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.30186500 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.19813500 1.0
F F26 1 0.00000000 0.00000000 0.80186500 1.0
F F27 1 0.80186500 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.19813500 0.50000000 1.0
F F29 1 0.19813500 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.80186500 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.19813500 1.0
F F32 1 0.50000000 0.50000000 0.80186500 1.0
F F33 1 0.30186500 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.69813500 0.00000000 1.0
F F35 1 0.19813500 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.30186500 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.69813500 1.0
F F38 1 0.50000000 0.00000000 0.30186500 1.0
F F39 1 0.30186500 0.50000000 0.00000000 1.0
|
8,936 | 14,632 | mp-1206803 | -1.136896 | 0.5639 | Y2CI2 | 0 | ['C', 'I', 'Y'] | # generated using pymatgen
data_Y2CI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87849731
_cell_length_b 3.87849731
_cell_length_c 11.13827800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998823
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2CI2
_chemical_formula_sum 'Y2 C1 I2'
_cell_volume 145.10277750
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.11823300 1
Y Y1 1 0.66666700 0.33333300 0.88176700 1
C C2 1 0.00000000 0.00000000 0.00000000 1
I I3 1 0.33333300 0.66666700 0.68700100 1
I I4 1 0.66666700 0.33333300 0.31299900 1
| 164 | 164 | # generated using pymatgen
data_Y2CI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87849731
_cell_length_b 3.87849731
_cell_length_c 11.13827800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2CI2
_chemical_formula_sum 'Y2 C1 I2'
_cell_volume 145.10276028
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.33333333 0.66666667 0.11823300 1.0
Y Y1 1 0.66666667 0.33333333 0.88176700 1.0
C C2 1 0.00000000 0.00000000 0.00000000 1.0
I I3 1 0.33333333 0.66666667 0.68700100 1.0
I I4 1 0.66666667 0.33333333 0.31299900 1.0
|
8,937 | 41,231 | mp-1222423 | -2.769893 | 1.0996 | LiTa2CuO6 | 0.060684 | ['Cu', 'Li', 'O', 'Ta'] | # generated using pymatgen
data_LiTa2CuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58850162
_cell_length_b 5.58850162
_cell_length_c 5.58850156
_cell_angle_alpha 55.79481994
_cell_angle_beta 55.79481994
_cell_angle_gamma 55.79481389
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTa2CuO6
_chemical_formula_sum 'Li1 Ta2 Cu1 O6'
_cell_volume 111.38147793
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20824200 0.20824200 0.20824200 1
Ta Ta1 1 0.49756500 0.49756500 0.49756500 1
Ta Ta2 1 0.99289800 0.99289800 0.99289800 1
Cu Cu3 1 0.73471400 0.73471400 0.73471400 1
O O4 1 0.13778100 0.36495200 0.76499300 1
O O5 1 0.36495200 0.76499300 0.13778100 1
O O6 1 0.76499300 0.13778100 0.36495200 1
O O7 1 0.62612500 0.25534900 0.87737900 1
O O8 1 0.25534900 0.87737900 0.62612500 1
O O9 1 0.87737900 0.62612500 0.25534900 1
| 146 | 146 | # generated using pymatgen
data_LiTa2CuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22960625
_cell_length_b 5.22960625
_cell_length_c 14.10800497
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTa2CuO6
_chemical_formula_sum 'Li3 Ta6 Cu3 O18'
_cell_volume 334.14442296
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.66666667 0.33333333 0.12509133 1.0
Li Li1 1 0.33333333 0.66666667 0.45842467 1.0
Li Li2 1 0.00000000 0.00000000 0.79175800 1.0
Ta Ta3 1 0.33333333 0.66666667 0.16910167 1.0
Ta Ta4 1 0.00000000 0.00000000 0.00710200 1.0
Ta Ta5 1 0.00000000 0.00000000 0.50243500 1.0
Ta Ta6 1 0.66666667 0.33333333 0.34043533 1.0
Ta Ta7 1 0.66666667 0.33333333 0.83576833 1.0
Ta Ta8 1 0.33333333 0.66666667 0.67376867 1.0
Cu Cu9 1 0.00000000 0.00000000 0.26528600 1.0
Cu Cu10 1 0.66666667 0.33333333 0.59861933 1.0
Cu Cu11 1 0.33333333 0.66666667 0.93195267 1.0
O O12 1 0.39095667 0.00908433 0.24409133 1.0
O O13 1 0.99091567 0.38187233 0.24409133 1.0
O O14 1 0.61812767 0.60904333 0.24409133 1.0
O O15 1 0.66426867 0.95776133 0.08038233 1.0
O O16 1 0.04223867 0.70650733 0.08038233 1.0
O O17 1 0.29349267 0.33573133 0.08038233 1.0
O O18 1 0.05762333 0.34241767 0.57742467 1.0
O O19 1 0.65758233 0.71520567 0.57742467 1.0
O O20 1 0.28479433 0.94237667 0.57742467 1.0
O O21 1 0.33093533 0.29109467 0.41371567 1.0
O O22 1 0.70890533 0.03984067 0.41371567 1.0
O O23 1 0.96015933 0.66906467 0.41371567 1.0
O O24 1 0.72429000 0.67575100 0.91075800 1.0
O O25 1 0.32424900 0.04853900 0.91075800 1.0
O O26 1 0.95146100 0.27571000 0.91075800 1.0
O O27 1 0.99760200 0.62442800 0.74704900 1.0
O O28 1 0.37557200 0.37317400 0.74704900 1.0
O O29 1 0.62682600 0.00239800 0.74704900 1.0
|
8,938 | 4,142 | mp-1205778 | -0.647898 | 0 | HoCdAu | 0 | ['Au', 'Cd', 'Ho'] | # generated using pymatgen
data_HoCdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90536979
_cell_length_b 7.90536979
_cell_length_c 3.80477700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999821
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCdAu
_chemical_formula_sum 'Ho3 Cd3 Au3'
_cell_volume 205.92270112
_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
Ho Ho0 1 0.59549000 0.00000000 0.00000000 1
Ho Ho1 1 0.00000000 0.59549000 0.00000000 1
Ho Ho2 1 0.40451000 0.40451000 0.00000000 1
Cd Cd3 1 0.26593400 0.00000000 0.50000000 1
Cd Cd4 1 0.00000000 0.26593400 0.50000000 1
Cd Cd5 1 0.73406600 0.73406600 0.50000000 1
Au Au6 1 0.33333300 0.66666700 0.50000000 1
Au Au7 1 0.66666700 0.33333300 0.50000000 1
Au Au8 1 0.00000000 0.00000000 0.00000000 1
| 189 | 189 | # generated using pymatgen
data_HoCdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90536979
_cell_length_b 7.90536979
_cell_length_c 3.80477700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCdAu
_chemical_formula_sum 'Ho3 Cd3 Au3'
_cell_volume 205.92269758
_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
Ho Ho0 1 0.59549000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.59549000 0.00000000 1.0
Ho Ho2 1 0.40451000 0.40451000 0.00000000 1.0
Cd Cd3 1 0.26593400 0.00000000 0.50000000 1.0
Cd Cd4 1 0.00000000 0.26593400 0.50000000 1.0
Cd Cd5 1 0.73406600 0.73406600 0.50000000 1.0
Au Au6 1 0.33333333 0.66666667 0.50000000 1.0
Au Au7 1 0.66666667 0.33333333 0.50000000 1.0
Au Au8 1 0.00000000 0.00000000 0.00000000 1.0
|
8,939 | 37,974 | mp-985782 | -0.167834 | 6.43 | H2C | 0.044462 | ['H', 'C'] | # generated using pymatgen
data_H2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.56307600
_cell_length_b 4.93778900
_cell_length_c 7.17882900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2C
_chemical_formula_sum 'H8 C4'
_cell_volume 90.85474639
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.25000000 0.53710400 0.69302300 1
H H1 1 0.75000000 0.46289600 0.30697700 1
H H2 1 0.75000000 0.03710400 0.80697700 1
H H3 1 0.25000000 0.96289600 0.19302300 1
H H4 1 0.25000000 0.78214200 0.51458300 1
H H5 1 0.75000000 0.21785800 0.48541700 1
H H6 1 0.75000000 0.28214200 0.98541700 1
H H7 1 0.25000000 0.71785800 0.01458300 1
C C8 1 0.25000000 0.56156900 0.54024200 1
C C9 1 0.75000000 0.43843100 0.45975800 1
C C10 1 0.75000000 0.06156900 0.95975800 1
C C11 1 0.25000000 0.93843100 0.04024200 1
| 62 | 62 | # generated using pymatgen
data_H2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.56307600
_cell_length_b 4.93778900
_cell_length_c 7.17882900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2C
_chemical_formula_sum 'H8 C4'
_cell_volume 90.85474639
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.25000000 0.53710400 0.69302300 1.0
H H1 1 0.75000000 0.46289600 0.30697700 1.0
H H2 1 0.75000000 0.03710400 0.80697700 1.0
H H3 1 0.25000000 0.96289600 0.19302300 1.0
H H4 1 0.25000000 0.78214200 0.51458300 1.0
H H5 1 0.75000000 0.21785800 0.48541700 1.0
H H6 1 0.75000000 0.28214200 0.98541700 1.0
H H7 1 0.25000000 0.71785800 0.01458300 1.0
C C8 1 0.25000000 0.56156900 0.54024200 1.0
C C9 1 0.75000000 0.43843100 0.45975800 1.0
C C10 1 0.75000000 0.06156900 0.95975800 1.0
C C11 1 0.25000000 0.93843100 0.04024200 1.0
|
8,940 | 9,325 | mp-3881 | -3.393807 | 4.6687 | BaZnF4 | 0 | ['Ba', 'Zn', 'F'] | # generated using pymatgen
data_BaZnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75147133
_cell_length_b 7.75147133
_cell_length_c 5.97025100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.15270021
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZnF4
_chemical_formula_sum 'Ba2 Zn2 F8'
_cell_volume 189.28350803
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14939300 0.85060700 0.04382300 1
Ba Ba1 1 0.85060700 0.14939300 0.54382300 1
Zn Zn2 1 0.58571900 0.41428100 0.50068700 1
Zn Zn3 1 0.41428100 0.58571900 0.00068700 1
F F4 1 0.07752100 0.92247900 0.48103500 1
F F5 1 0.92247900 0.07752100 0.98103500 1
F F6 1 0.53111000 0.46889000 0.16788700 1
F F7 1 0.46889000 0.53111000 0.66788700 1
F F8 1 0.30164200 0.69835800 0.80537200 1
F F9 1 0.69835800 0.30164200 0.30537200 1
F F10 1 0.33509600 0.66490400 0.27271500 1
F F11 1 0.66490400 0.33509600 0.77271500 1
| 36 | 36 | # generated using pymatgen
data_BaZnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25332800
_cell_length_b 14.90806601
_cell_length_c 5.97025100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZnF4
_chemical_formula_sum 'Ba4 Zn4 F16'
_cell_volume 378.56701632
_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 0.85060700 0.04382300 1.0
Ba Ba1 1 0.50000000 0.64939300 0.54382300 1.0
Ba Ba2 1 0.50000000 0.35060700 0.04382300 1.0
Ba Ba3 1 0.00000000 0.14939300 0.54382300 1.0
Zn Zn4 1 0.50000000 0.91428100 0.50068700 1.0
Zn Zn5 1 0.00000000 0.58571900 0.00068700 1.0
Zn Zn6 1 0.00000000 0.41428100 0.50068700 1.0
Zn Zn7 1 0.50000000 0.08571900 0.00068700 1.0
F F8 1 0.00000000 0.92247900 0.48103500 1.0
F F9 1 0.50000000 0.57752100 0.98103500 1.0
F F10 1 0.50000000 0.96889000 0.16788700 1.0
F F11 1 0.00000000 0.53111000 0.66788700 1.0
F F12 1 0.00000000 0.69835800 0.80537200 1.0
F F13 1 0.50000000 0.80164200 0.30537200 1.0
F F14 1 0.00000000 0.66490400 0.27271500 1.0
F F15 1 0.50000000 0.83509600 0.77271500 1.0
F F16 1 0.50000000 0.42247900 0.48103500 1.0
F F17 1 0.00000000 0.07752100 0.98103500 1.0
F F18 1 0.00000000 0.46889000 0.16788700 1.0
F F19 1 0.50000000 0.03111000 0.66788700 1.0
F F20 1 0.50000000 0.19835800 0.80537200 1.0
F F21 1 0.00000000 0.30164200 0.30537200 1.0
F F22 1 0.50000000 0.16490400 0.27271500 1.0
F F23 1 0.00000000 0.33509600 0.77271500 1.0
|
8,941 | 31,080 | mp-1143773 | -2.428326 | 6.629 | HeSiO2 | 0.022059 | ['He', 'O', 'Si'] | # generated using pymatgen
data_HeSiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14819719
_cell_length_b 9.14819719
_cell_length_c 9.14819787
_cell_angle_alpha 32.96491903
_cell_angle_beta 32.96491903
_cell_angle_gamma 32.96491950
_symmetry_Int_Tables_number 1
_chemical_formula_structural HeSiO2
_chemical_formula_sum 'He4 Si4 O8'
_cell_volume 201.71022279
_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
He He0 1 0.67995500 0.67995500 0.67995500 1
He He1 1 0.32004500 0.32004500 0.32004500 1
He He2 1 0.17995500 0.17995500 0.17995500 1
He He3 1 0.82004500 0.82004500 0.82004500 1
Si Si4 1 0.93761700 0.93761700 0.93761700 1
Si Si5 1 0.06238300 0.06238300 0.06238300 1
Si Si6 1 0.43761700 0.43761700 0.43761700 1
Si Si7 1 0.56238300 0.56238300 0.56238300 1
O O8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.50000000 0.50000000 0.50000000 1
O O10 1 0.25000000 0.69390900 0.80609100 1
O O11 1 0.80609100 0.25000000 0.69390900 1
O O12 1 0.69390900 0.80609100 0.25000000 1
O O13 1 0.75000000 0.30609100 0.19390900 1
O O14 1 0.19390900 0.75000000 0.30609100 1
O O15 1 0.30609100 0.19390900 0.75000000 1
| 167 | 167 | # generated using pymatgen
data_HeSiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19108606
_cell_length_b 5.19108606
_cell_length_c 25.92997338
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HeSiO2
_chemical_formula_sum 'He12 Si12 O24'
_cell_volume 605.13066420
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
He He0 1 0.00000000 0.00000000 0.17995500 1.0
He He1 1 0.33333333 0.66666667 0.48671167 1.0
He He2 1 0.33333333 0.66666667 0.34662167 1.0
He He3 1 0.00000000 0.00000000 0.32004500 1.0
He He4 1 0.66666667 0.33333333 0.51328833 1.0
He He5 1 0.00000000 0.00000000 0.82004500 1.0
He He6 1 0.00000000 0.00000000 0.67995500 1.0
He He7 1 0.66666667 0.33333333 0.65337833 1.0
He He8 1 0.33333333 0.66666667 0.84662167 1.0
He He9 1 0.66666667 0.33333333 0.15337833 1.0
He He10 1 0.66666667 0.33333333 0.01328833 1.0
He He11 1 0.33333333 0.66666667 0.98671167 1.0
Si Si12 1 0.00000000 0.00000000 0.43761700 1.0
Si Si13 1 0.33333333 0.66666667 0.22904967 1.0
Si Si14 1 0.66666667 0.33333333 0.27095033 1.0
Si Si15 1 0.66666667 0.33333333 0.39571633 1.0
Si Si16 1 0.66666667 0.33333333 0.77095033 1.0
Si Si17 1 0.00000000 0.00000000 0.56238300 1.0
Si Si18 1 0.33333333 0.66666667 0.60428367 1.0
Si Si19 1 0.33333333 0.66666667 0.72904967 1.0
Si Si20 1 0.33333333 0.66666667 0.10428367 1.0
Si Si21 1 0.66666667 0.33333333 0.89571633 1.0
Si Si22 1 0.00000000 0.00000000 0.93761700 1.0
Si Si23 1 0.00000000 0.00000000 0.06238300 1.0
O O24 1 0.00000000 0.00000000 0.50000000 1.0
O O25 1 0.66666667 0.33333333 0.33333333 1.0
O O26 1 0.33333333 0.11057567 0.41666667 1.0
O O27 1 0.88942433 0.22275767 0.41666667 1.0
O O28 1 0.77724233 0.66666667 0.41666667 1.0
O O29 1 0.00000000 0.55609100 0.25000000 1.0
O O30 1 0.44390900 0.44390900 0.25000000 1.0
O O31 1 0.55609100 0.00000000 0.25000000 1.0
O O32 1 0.66666667 0.33333333 0.83333333 1.0
O O33 1 0.33333333 0.66666667 0.66666667 1.0
O O34 1 0.00000000 0.44390900 0.75000000 1.0
O O35 1 0.55609100 0.55609100 0.75000000 1.0
O O36 1 0.44390900 0.00000000 0.75000000 1.0
O O37 1 0.66666667 0.88942433 0.58333333 1.0
O O38 1 0.11057567 0.77724233 0.58333333 1.0
O O39 1 0.22275767 0.33333333 0.58333333 1.0
O O40 1 0.33333333 0.66666667 0.16666667 1.0
O O41 1 0.00000000 0.00000000 0.00000000 1.0
O O42 1 0.66666667 0.77724233 0.08333333 1.0
O O43 1 0.22275767 0.88942433 0.08333333 1.0
O O44 1 0.11057567 0.33333333 0.08333333 1.0
O O45 1 0.33333333 0.22275767 0.91666667 1.0
O O46 1 0.77724233 0.11057567 0.91666667 1.0
O O47 1 0.88942433 0.66666667 0.91666667 1.0
|
8,942 | 34,437 | mp-756811 | -1.52261 | 2.1634 | Li4TiS4 | 0.031355 | ['Li', 'S', 'Ti'] | # generated using pymatgen
data_Li4TiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69784109
_cell_length_b 6.69784109
_cell_length_c 7.82441100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.52625266
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4TiS4
_chemical_formula_sum 'Li8 Ti2 S8'
_cell_volume 350.67035356
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83906200 0.16093800 0.50000000 1
Li Li1 1 0.83906200 0.16093800 0.00000000 1
Li Li2 1 0.41570400 0.10854300 0.75000000 1
Li Li3 1 0.89145700 0.58429600 0.25000000 1
Li Li4 1 0.10854300 0.41570400 0.75000000 1
Li Li5 1 0.58429600 0.89145700 0.25000000 1
Li Li6 1 0.16093800 0.83906200 0.00000000 1
Li Li7 1 0.16093800 0.83906200 0.50000000 1
Ti Ti8 1 0.33822900 0.33822900 0.25000000 1
Ti Ti9 1 0.66177100 0.66177100 0.75000000 1
S S10 1 0.66837600 0.27366700 0.25000000 1
S S11 1 0.72633300 0.33162400 0.75000000 1
S S12 1 0.20455100 0.20455100 0.00368400 1
S S13 1 0.20455100 0.20455100 0.49631600 1
S S14 1 0.79544900 0.79544900 0.99631600 1
S S15 1 0.79544900 0.79544900 0.50368400 1
S S16 1 0.33162400 0.72633300 0.75000000 1
S S17 1 0.27366700 0.66837600 0.25000000 1
| 63 | 63 | # generated using pymatgen
data_Li4TiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.26107200
_cell_length_b 9.67868000
_cell_length_c 7.82441100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4TiS4
_chemical_formula_sum 'Li16 Ti4 S16'
_cell_volume 701.34070686
_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 0.33906200 0.50000000 1.0
Li Li1 1 0.50000000 0.33906200 0.00000000 1.0
Li Li2 1 0.26212350 0.15358050 0.75000000 1.0
Li Li3 1 0.73787650 0.15358050 0.25000000 1.0
Li Li4 1 0.26212350 0.84641950 0.75000000 1.0
Li Li5 1 0.73787650 0.84641950 0.25000000 1.0
Li Li6 1 0.50000000 0.66093800 0.00000000 1.0
Li Li7 1 0.50000000 0.66093800 0.50000000 1.0
Li Li8 1 0.00000000 0.83906200 0.50000000 1.0
Li Li9 1 0.00000000 0.83906200 0.00000000 1.0
Li Li10 1 0.76212350 0.65358050 0.75000000 1.0
Li Li11 1 0.23787650 0.65358050 0.25000000 1.0
Li Li12 1 0.76212350 0.34641950 0.75000000 1.0
Li Li13 1 0.23787650 0.34641950 0.25000000 1.0
Li Li14 1 0.00000000 0.16093800 0.00000000 1.0
Li Li15 1 0.00000000 0.16093800 0.50000000 1.0
Ti Ti16 1 0.33822900 0.00000000 0.25000000 1.0
Ti Ti17 1 0.66177100 0.00000000 0.75000000 1.0
Ti Ti18 1 0.83822900 0.50000000 0.25000000 1.0
Ti Ti19 1 0.16177100 0.50000000 0.75000000 1.0
S S20 1 0.47102150 0.19735450 0.25000000 1.0
S S21 1 0.52897850 0.19735450 0.75000000 1.0
S S22 1 0.20455100 0.00000000 0.00368400 1.0
S S23 1 0.20455100 0.00000000 0.49631600 1.0
S S24 1 0.79544900 0.00000000 0.99631600 1.0
S S25 1 0.79544900 0.00000000 0.50368400 1.0
S S26 1 0.52897850 0.80264550 0.75000000 1.0
S S27 1 0.47102150 0.80264550 0.25000000 1.0
S S28 1 0.97102150 0.69735450 0.25000000 1.0
S S29 1 0.02897850 0.69735450 0.75000000 1.0
S S30 1 0.70455100 0.50000000 0.00368400 1.0
S S31 1 0.70455100 0.50000000 0.49631600 1.0
S S32 1 0.29544900 0.50000000 0.99631600 1.0
S S33 1 0.29544900 0.50000000 0.50368400 1.0
S S34 1 0.02897850 0.30264550 0.75000000 1.0
S S35 1 0.97102150 0.30264550 0.25000000 1.0
|
8,943 | 45,072 | mp-1210746 | 0.055303 | 0 | MnCo3C | 0.079125 | ['C', 'Co', 'Mn'] | # generated using pymatgen
data_MnCo3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75434400
_cell_length_b 3.75434400
_cell_length_c 3.75434400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCo3C
_chemical_formula_sum 'Mn1 Co3 C1'
_cell_volume 52.91784987
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1
Co Co1 1 0.50000000 0.00000000 0.00000000 1
Co Co2 1 0.00000000 0.50000000 0.00000000 1
Co Co3 1 0.00000000 0.00000000 0.50000000 1
C C4 1 0.00000000 0.00000000 0.00000000 1
| 221 | 221 | # generated using pymatgen
data_MnCo3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75434400
_cell_length_b 3.75434400
_cell_length_c 3.75434400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCo3C
_chemical_formula_sum 'Mn1 Co3 C1'
_cell_volume 52.91784987
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1.0
Co Co1 1 0.50000000 0.00000000 0.00000000 1.0
Co Co2 1 0.00000000 0.50000000 0.00000000 1.0
Co Co3 1 0.00000000 0.00000000 0.50000000 1.0
C C4 1 0.00000000 0.00000000 0.00000000 1.0
|
8,944 | 2,863 | mp-567744 | -2.505128 | 4.4703 | SrBr2 | 0 | ['Sr', 'Br'] | # generated using pymatgen
data_SrBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80176400
_cell_length_b 7.90589400
_cell_length_c 11.52625700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrBr2
_chemical_formula_sum 'Sr4 Br8'
_cell_volume 437.56250223
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.12715100 0.83163200 1
Sr Sr1 1 0.75000000 0.87284900 0.16836800 1
Sr Sr2 1 0.25000000 0.37284900 0.33163200 1
Sr Sr3 1 0.75000000 0.62715100 0.66836800 1
Br Br4 1 0.75000000 0.62429600 0.39124000 1
Br Br5 1 0.25000000 0.37570400 0.60876000 1
Br Br6 1 0.25000000 0.63249800 0.13023000 1
Br Br7 1 0.25000000 0.12429600 0.10876000 1
Br Br8 1 0.25000000 0.86750200 0.63023000 1
Br Br9 1 0.75000000 0.36750200 0.86977000 1
Br Br10 1 0.75000000 0.87570400 0.89124000 1
Br Br11 1 0.75000000 0.13249800 0.36977000 1
| 62 | 62 | # generated using pymatgen
data_SrBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80176400
_cell_length_b 7.90589400
_cell_length_c 11.52625700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrBr2
_chemical_formula_sum 'Sr4 Br8'
_cell_volume 437.56250223
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.12715100 0.83163200 1.0
Sr Sr1 1 0.75000000 0.87284900 0.16836800 1.0
Sr Sr2 1 0.25000000 0.37284900 0.33163200 1.0
Sr Sr3 1 0.75000000 0.62715100 0.66836800 1.0
Br Br4 1 0.75000000 0.62429600 0.39124000 1.0
Br Br5 1 0.25000000 0.37570400 0.60876000 1.0
Br Br6 1 0.25000000 0.63249800 0.13023000 1.0
Br Br7 1 0.25000000 0.12429600 0.10876000 1.0
Br Br8 1 0.25000000 0.86750200 0.63023000 1.0
Br Br9 1 0.75000000 0.36750200 0.86977000 1.0
Br Br10 1 0.75000000 0.87570400 0.89124000 1.0
Br Br11 1 0.75000000 0.13249800 0.36977000 1.0
|
8,945 | 20,084 | mp-1187505 | -0.576975 | 0 | YbYHg2 | 0.000061 | ['Hg', 'Y', 'Yb'] | # generated using pymatgen
data_YbYHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27271990
_cell_length_b 5.27271990
_cell_length_c 5.27271990
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbYHg2
_chemical_formula_sum 'Yb1 Y1 Hg2'
_cell_volume 103.65472572
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 | # generated using pymatgen
data_YbYHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45675199
_cell_length_b 7.45675199
_cell_length_c 7.45675199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbYHg2
_chemical_formula_sum 'Yb4 Y4 Hg8'
_cell_volume 414.61890173
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Y Y4 1 0.00000000 0.50000000 0.00000000 1.0
Y Y5 1 0.00000000 0.00000000 0.50000000 1.0
Y Y6 1 0.50000000 0.50000000 0.50000000 1.0
Y Y7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
8,946 | 25,443 | mp-865122 | -0.268495 | 0 | NaNdTl2 | 0.008066 | ['Na', 'Nd', 'Tl'] | # generated using pymatgen
data_NaNdTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44799895
_cell_length_b 5.44799895
_cell_length_c 5.44799895
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNdTl2
_chemical_formula_sum 'Na1 Nd1 Tl2'
_cell_volume 114.33943643
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Nd Nd1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 | # generated using pymatgen
data_NaNdTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70463400
_cell_length_b 7.70463400
_cell_length_c 7.70463400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNdTl2
_chemical_formula_sum 'Na4 Nd4 Tl8'
_cell_volume 457.35774624
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.50000000 0.50000000 0.50000000 1.0
Na Na3 1 0.50000000 0.00000000 0.00000000 1.0
Nd Nd4 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd5 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd6 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd7 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.25000000 1.0
|
8,947 | 20,298 | mp-3682 | -2.35968 | 0 | KCuF3 | 0.000189 | ['K', 'Cu', 'F'] | # generated using pymatgen
data_KCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75495727
_cell_length_b 5.75495727
_cell_length_c 5.75495727
_cell_angle_alpha 119.83815272
_cell_angle_beta 119.83815272
_cell_angle_gamma 90.28055705
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuF3
_chemical_formula_sum 'K2 Cu2 F6'
_cell_volume 135.10356228
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
K K1 1 0.75000000 0.75000000 0.00000000 1
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1
Cu Cu3 1 0.00000000 0.50000000 0.50000000 1
F F4 1 0.75681400 0.25681400 0.01362800 1
F F5 1 0.25681400 0.24318600 0.50000000 1
F F6 1 0.74318600 0.75681400 0.50000000 1
F F7 1 0.24318600 0.74318600 0.98637200 1
F F8 1 0.25000000 0.75000000 0.50000000 1
F F9 1 0.75000000 0.25000000 0.50000000 1
| 140 | 140 | # generated using pymatgen
data_KCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76903000
_cell_length_b 5.76903000
_cell_length_c 8.11878800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuF3
_chemical_formula_sum 'K4 Cu4 F12'
_cell_volume 270.20712410
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.25000000 1.0
K K1 1 0.00000000 0.00000000 0.75000000 1.0
K K2 1 0.50000000 0.50000000 0.75000000 1.0
K K3 1 0.50000000 0.50000000 0.25000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu6 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu7 1 0.50000000 0.00000000 0.00000000 1.0
F F8 1 0.25681400 0.75681400 0.00000000 1.0
F F9 1 0.25681400 0.24318600 0.50000000 1.0
F F10 1 0.24318600 0.25681400 0.00000000 1.0
F F11 1 0.24318600 0.74318600 0.50000000 1.0
F F12 1 0.00000000 0.50000000 0.25000000 1.0
F F13 1 0.50000000 0.00000000 0.25000000 1.0
F F14 1 0.75681400 0.25681400 0.50000000 1.0
F F15 1 0.75681400 0.74318600 0.00000000 1.0
F F16 1 0.74318600 0.75681400 0.50000000 1.0
F F17 1 0.74318600 0.24318600 0.00000000 1.0
F F18 1 0.50000000 0.00000000 0.75000000 1.0
F F19 1 0.00000000 0.50000000 0.75000000 1.0
|
8,948 | 12,221 | mp-1542038 | -0.96889 | 1.2498 | CsSnSe3 | 0 | ['Cs', 'Se', 'Sn'] | # generated using pymatgen
data_CsSnSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21448184
_cell_length_b 8.11715914
_cell_length_c 8.11377792
_cell_angle_alpha 102.65006054
_cell_angle_beta 113.74030089
_cell_angle_gamma 106.49861583
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSnSe3
_chemical_formula_sum 'Cs2 Sn2 Se6'
_cell_volume 385.79052633
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22233900 0.18724600 0.84960800 1
Cs Cs1 1 0.77766100 0.81275400 0.15039200 1
Sn Sn2 1 0.21905300 0.50667800 0.42727000 1
Sn Sn3 1 0.78094800 0.49332200 0.57273000 1
Se Se4 1 0.66113600 0.76230500 0.56854500 1
Se Se5 1 0.18973900 0.60154600 0.13073200 1
Se Se6 1 0.33886400 0.23769500 0.43145500 1
Se Se7 1 0.22450000 0.70376400 0.72785900 1
Se Se8 1 0.77550000 0.29623600 0.27214100 1
Se Se9 1 0.81026100 0.39845400 0.86926800 1
| 2 | 2 | # generated using pymatgen
data_CsSnSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21448184
_cell_length_b 8.11377792
_cell_length_c 8.11715914
_cell_angle_alpha 102.65006054
_cell_angle_beta 106.49861583
_cell_angle_gamma 113.74030089
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSnSe3
_chemical_formula_sum 'Cs2 Sn2 Se6'
_cell_volume 385.79052673
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77766100 0.15039200 0.81275400 1.0
Cs Cs1 1 0.22233900 0.84960800 0.18724600 1.0
Sn Sn2 1 0.78094700 0.57273000 0.49332200 1.0
Sn Sn3 1 0.21905300 0.42727000 0.50667800 1.0
Se Se4 1 0.33886400 0.43145500 0.23769500 1.0
Se Se5 1 0.81026100 0.86926800 0.39845400 1.0
Se Se6 1 0.66113600 0.56854500 0.76230500 1.0
Se Se7 1 0.77550000 0.27214100 0.29623600 1.0
Se Se8 1 0.22450000 0.72785900 0.70376400 1.0
Se Se9 1 0.18973900 0.13073200 0.60154600 1.0
|
8,949 | 40,337 | mp-4169 | -3.454453 | 0 | USiO4 | 0.054359 | ['O', 'Si', 'U'] | # generated using pymatgen
data_USiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87726321
_cell_length_b 5.87726321
_cell_length_c 5.87726321
_cell_angle_alpha 106.72903186
_cell_angle_beta 106.72903186
_cell_angle_gamma 115.10689358
_symmetry_Int_Tables_number 1
_chemical_formula_structural USiO4
_chemical_formula_sum 'U2 Si2 O8'
_cell_volume 155.13486339
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.50000000 0.00000000 1
U U1 1 0.75000000 0.25000000 0.50000000 1
Si Si2 1 0.00000000 0.00000000 0.00000000 1
Si Si3 1 0.25000000 0.75000000 0.50000000 1
O O4 1 0.34817800 0.16773100 0.18044700 1
O O5 1 0.41773100 0.73728400 0.31955300 1
O O6 1 0.41773100 0.09817800 0.68044700 1
O O7 1 0.98728400 0.16773100 0.81955300 1
O O8 1 0.83226900 0.65182200 0.81955300 1
O O9 1 0.26271600 0.58226900 0.68044700 1
O O10 1 0.90182200 0.58226900 0.31955300 1
O O11 1 0.83226900 0.01271600 0.18044700 1
| 141 | 141 | # generated using pymatgen
data_USiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01418400
_cell_length_b 7.01418400
_cell_length_c 6.30645200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural USiO4
_chemical_formula_sum 'U4 Si4 O16'
_cell_volume 310.26972733
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.00000000 0.75000000 1.0
U U1 1 0.50000000 0.50000000 0.00000000 1.0
U U2 1 0.00000000 0.50000000 0.25000000 1.0
U U3 1 0.00000000 0.00000000 0.50000000 1.0
Si Si4 1 0.50000000 0.00000000 0.25000000 1.0
Si Si5 1 0.00000000 0.00000000 0.00000000 1.0
Si Si6 1 0.00000000 0.50000000 0.75000000 1.0
Si Si7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.50000000 0.18044700 0.08226900 1.0
O O9 1 0.81955300 0.00000000 0.83226900 1.0
O O10 1 0.68044700 0.50000000 0.33226900 1.0
O O11 1 0.50000000 0.81955300 0.08226900 1.0
O O12 1 0.81955300 0.50000000 0.91773100 1.0
O O13 1 0.00000000 0.18044700 0.16773100 1.0
O O14 1 0.50000000 0.31955300 0.66773100 1.0
O O15 1 0.18044700 0.50000000 0.91773100 1.0
O O16 1 0.00000000 0.68044700 0.58226900 1.0
O O17 1 0.31955300 0.50000000 0.33226900 1.0
O O18 1 0.18044700 0.00000000 0.83226900 1.0
O O19 1 0.00000000 0.31955300 0.58226900 1.0
O O20 1 0.31955300 0.00000000 0.41773100 1.0
O O21 1 0.50000000 0.68044700 0.66773100 1.0
O O22 1 0.00000000 0.81955300 0.16773100 1.0
O O23 1 0.68044700 0.00000000 0.41773100 1.0
|
8,950 | 11,046 | mp-1101894 | -0.478596 | 0.479 | FeAsSe | 0 | ['As', 'Fe', 'Se'] | # generated using pymatgen
data_FeAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86664600
_cell_length_b 5.94387700
_cell_length_c 5.98338896
_cell_angle_alpha 66.81733150
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeAsSe
_chemical_formula_sum 'Fe4 As4 Se4'
_cell_volume 191.79738400
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.99916100 0.72370100 0.29062400 1
Fe Fe1 1 0.49916100 0.27629900 0.20937600 1
Fe Fe2 1 0.00083900 0.27629900 0.70937600 1
Fe Fe3 1 0.50083900 0.72370100 0.79062400 1
As As4 1 0.63660600 0.85752800 0.37613400 1
As As5 1 0.13660600 0.14247200 0.12386600 1
As As6 1 0.36339400 0.14247200 0.62386600 1
As As7 1 0.86339400 0.85752800 0.87613400 1
Se Se8 1 0.36585300 0.65591400 0.17690300 1
Se Se9 1 0.86585300 0.34408600 0.32309700 1
Se Se10 1 0.63414700 0.34408600 0.82309700 1
Se Se11 1 0.13414700 0.65591400 0.67690300 1
| 14 | 14 | # generated using pymatgen
data_FeAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94387700
_cell_length_b 5.86664600
_cell_length_c 5.98338896
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.18266850
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeAsSe
_chemical_formula_sum 'Fe4 As4 Se4'
_cell_volume 191.79738384
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.27629900 0.00083900 0.29062400 1.0
Fe Fe1 1 0.72370100 0.50083900 0.20937600 1.0
Fe Fe2 1 0.72370100 0.99916100 0.70937600 1.0
Fe Fe3 1 0.27629900 0.49916100 0.79062400 1.0
As As4 1 0.14247200 0.36339400 0.37613400 1.0
As As5 1 0.85752800 0.86339400 0.12386600 1.0
As As6 1 0.85752800 0.63660600 0.62386600 1.0
As As7 1 0.14247200 0.13660600 0.87613400 1.0
Se Se8 1 0.34408600 0.63414700 0.17690300 1.0
Se Se9 1 0.65591400 0.13414700 0.32309700 1.0
Se Se10 1 0.65591400 0.36585300 0.82309700 1.0
Se Se11 1 0.34408600 0.86585300 0.67690300 1.0
|
8,951 | 35,355 | mp-30592 | -0.13576 | 0 | CuNi2Sn | 0.03465 | ['Cu', 'Ni', 'Sn'] | # generated using pymatgen
data_CuNi2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22505070
_cell_length_b 4.22505070
_cell_length_c 4.22505070
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuNi2Sn
_chemical_formula_sum 'Cu1 Ni2 Sn1'
_cell_volume 53.33112882
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.25000000 0.25000000 0.25000000 1
Ni Ni2 1 0.75000000 0.75000000 0.75000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 | # generated using pymatgen
data_CuNi2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97512400
_cell_length_b 5.97512400
_cell_length_c 5.97512400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuNi2Sn
_chemical_formula_sum 'Cu4 Ni8 Sn4'
_cell_volume 213.32451546
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni4 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni5 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni6 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni7 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni8 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni9 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni10 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni11 1 0.25000000 0.75000000 0.25000000 1.0
Sn Sn12 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.00000000 0.00000000 1.0
|
8,952 | 33,206 | mp-1222000 | -0.175998 | 0 | MnVGa5 | 0.028507 | ['Ga', 'Mn', 'V'] | # generated using pymatgen
data_MnVGa5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89528214
_cell_length_b 8.89528214
_cell_length_c 2.68966900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.38130066
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnVGa5
_chemical_formula_sum 'Mn2 V2 Ga10'
_cell_volume 212.81815577
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82171100 0.17828900 0.50000000 1
Mn Mn1 1 0.17828900 0.82171100 0.50000000 1
V V2 1 0.31935200 0.31935200 0.50000000 1
V V3 1 0.68064800 0.68064800 0.50000000 1
Ga Ga4 1 0.93908100 0.70443500 0.00000000 1
Ga Ga5 1 0.06091900 0.29556500 0.00000000 1
Ga Ga6 1 0.43597800 0.79516000 0.00000000 1
Ga Ga7 1 0.56402200 0.20484000 0.00000000 1
Ga Ga8 1 0.20484000 0.56402200 0.00000000 1
Ga Ga9 1 0.79516000 0.43597800 0.00000000 1
Ga Ga10 1 0.29556500 0.06091900 0.00000000 1
Ga Ga11 1 0.70443500 0.93908100 0.00000000 1
Ga Ga12 1 0.00000000 0.00000000 0.00000000 1
Ga Ga13 1 0.50000000 0.50000000 0.00000000 1
| 65 | 65 | # generated using pymatgen
data_MnVGa5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.53790000
_cell_length_b 12.62161800
_cell_length_c 2.68966900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnVGa5
_chemical_formula_sum 'Mn4 V4 Ga20'
_cell_volume 425.63631162
_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 0.50000000 0.67828900 0.50000000 1.0
Mn Mn1 1 0.50000000 0.32171100 0.50000000 1.0
Mn Mn2 1 0.00000000 0.17828900 0.50000000 1.0
Mn Mn3 1 0.00000000 0.82171100 0.50000000 1.0
V V4 1 0.31935200 0.00000000 0.50000000 1.0
V V5 1 0.68064800 0.00000000 0.50000000 1.0
V V6 1 0.81935200 0.50000000 0.50000000 1.0
V V7 1 0.18064800 0.50000000 0.50000000 1.0
Ga Ga8 1 0.82175800 0.88267700 0.00000000 1.0
Ga Ga9 1 0.17824200 0.11732300 0.00000000 1.0
Ga Ga10 1 0.61556900 0.17959100 0.00000000 1.0
Ga Ga11 1 0.38443100 0.82040900 0.00000000 1.0
Ga Ga12 1 0.38443100 0.17959100 0.00000000 1.0
Ga Ga13 1 0.61556900 0.82040900 0.00000000 1.0
Ga Ga14 1 0.17824200 0.88267700 0.00000000 1.0
Ga Ga15 1 0.82175800 0.11732300 0.00000000 1.0
Ga Ga16 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga17 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga18 1 0.32175800 0.38267700 0.00000000 1.0
Ga Ga19 1 0.67824200 0.61732300 0.00000000 1.0
Ga Ga20 1 0.11556900 0.67959100 0.00000000 1.0
Ga Ga21 1 0.88443100 0.32040900 0.00000000 1.0
Ga Ga22 1 0.88443100 0.67959100 0.00000000 1.0
Ga Ga23 1 0.11556900 0.32040900 0.00000000 1.0
Ga Ga24 1 0.67824200 0.38267700 0.00000000 1.0
Ga Ga25 1 0.32175800 0.61732300 0.00000000 1.0
Ga Ga26 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga27 1 0.00000000 0.50000000 0.00000000 1.0
|
8,953 | 39,052 | mp-1101972 | -2.430168 | 3.1875 | CdF2 | 0.050541 | ['Cd', 'F'] | # generated using pymatgen
data_CdF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62916500
_cell_length_b 5.93448200
_cell_length_c 7.06736700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdF2
_chemical_formula_sum 'Cd4 F8'
_cell_volume 152.21139809
_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
Cd Cd0 1 0.25000000 0.24495200 0.60782200 1
Cd Cd1 1 0.25000000 0.74495200 0.89217800 1
Cd Cd2 1 0.75000000 0.75504800 0.39217800 1
Cd Cd3 1 0.75000000 0.25504800 0.10782200 1
F F4 1 0.25000000 0.13993500 0.92238100 1
F F5 1 0.25000000 0.63993500 0.57761900 1
F F6 1 0.75000000 0.86006500 0.07761900 1
F F7 1 0.75000000 0.36006500 0.42238100 1
F F8 1 0.25000000 0.01659500 0.33875100 1
F F9 1 0.25000000 0.51659500 0.16124900 1
F F10 1 0.75000000 0.98340500 0.66124900 1
F F11 1 0.75000000 0.48340500 0.83875100 1
| 62 | 62 | # generated using pymatgen
data_CdF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62916500
_cell_length_b 5.93448200
_cell_length_c 7.06736700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdF2
_chemical_formula_sum 'Cd4 F8'
_cell_volume 152.21139809
_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
Cd Cd0 1 0.25000000 0.24495200 0.39217800 1.0
Cd Cd1 1 0.25000000 0.74495200 0.10782200 1.0
Cd Cd2 1 0.75000000 0.75504800 0.60782200 1.0
Cd Cd3 1 0.75000000 0.25504800 0.89217800 1.0
F F4 1 0.25000000 0.13993500 0.07761900 1.0
F F5 1 0.25000000 0.63993500 0.42238100 1.0
F F6 1 0.75000000 0.86006500 0.92238100 1.0
F F7 1 0.75000000 0.36006500 0.57761900 1.0
F F8 1 0.25000000 0.01659500 0.66124900 1.0
F F9 1 0.25000000 0.51659500 0.83875100 1.0
F F10 1 0.75000000 0.98340500 0.33875100 1.0
F F11 1 0.75000000 0.48340500 0.16124900 1.0
|
8,954 | 33,990 | mp-998543 | -2.445631 | 0 | CaTcO3 | 0.029489 | ['Ca', 'O', 'Tc'] | # generated using pymatgen
data_CaTcO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49936721
_cell_length_b 5.49936721
_cell_length_c 5.49936725
_cell_angle_alpha 60.72498468
_cell_angle_beta 60.72498468
_cell_angle_gamma 60.72498979
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTcO3
_chemical_formula_sum 'Ca2 Tc2 O6'
_cell_volume 119.52833820
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73501800 0.73501800 0.73501800 1
Ca Ca1 1 0.23501800 0.23501800 0.23501800 1
Tc Tc2 1 0.99501800 0.99501800 0.99501800 1
Tc Tc3 1 0.49501800 0.49501800 0.49501800 1
O O4 1 0.32768300 0.75006100 0.16372700 1
O O5 1 0.75006100 0.16372700 0.32768300 1
O O6 1 0.16372700 0.32768300 0.75006100 1
O O7 1 0.25006100 0.82768300 0.66372700 1
O O8 1 0.66372700 0.25006100 0.82768300 1
O O9 1 0.82768300 0.66372700 0.25006100 1
| 161 | 161 | # generated using pymatgen
data_CaTcO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55951980
_cell_length_b 5.55951980
_cell_length_c 13.39636442
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTcO3
_chemical_formula_sum 'Ca6 Tc6 O18'
_cell_volume 358.58502404
_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
Ca Ca0 1 0.33333333 0.66666667 0.40168467 1.0
Ca Ca1 1 0.33333333 0.66666667 0.90168467 1.0
Ca Ca2 1 0.00000000 0.00000000 0.73501800 1.0
Ca Ca3 1 0.00000000 0.00000000 0.23501800 1.0
Ca Ca4 1 0.66666667 0.33333333 0.06835133 1.0
Ca Ca5 1 0.66666667 0.33333333 0.56835133 1.0
Tc Tc6 1 0.33333333 0.66666667 0.66168467 1.0
Tc Tc7 1 0.33333333 0.66666667 0.16168467 1.0
Tc Tc8 1 0.00000000 0.00000000 0.99501800 1.0
Tc Tc9 1 0.00000000 0.00000000 0.49501800 1.0
Tc Tc10 1 0.66666667 0.33333333 0.32835133 1.0
Tc Tc11 1 0.66666667 0.33333333 0.82835133 1.0
O O12 1 0.24719267 0.91676333 0.08049033 1.0
O O13 1 0.66957067 0.75280733 0.08049033 1.0
O O14 1 0.08323667 0.33042933 0.08049033 1.0
O O15 1 0.00290400 0.58343000 0.24715700 1.0
O O16 1 0.41657000 0.41947400 0.24715700 1.0
O O17 1 0.58052600 0.99709600 0.24715700 1.0
O O18 1 0.91385933 0.25009667 0.41382367 1.0
O O19 1 0.33623733 0.08614067 0.41382367 1.0
O O20 1 0.74990333 0.66376267 0.41382367 1.0
O O21 1 0.66957067 0.91676333 0.58049033 1.0
O O22 1 0.08323667 0.75280733 0.58049033 1.0
O O23 1 0.24719267 0.33042933 0.58049033 1.0
O O24 1 0.58052600 0.58343000 0.74715700 1.0
O O25 1 0.00290400 0.41947400 0.74715700 1.0
O O26 1 0.41657000 0.99709600 0.74715700 1.0
O O27 1 0.33623733 0.25009667 0.91382367 1.0
O O28 1 0.74990333 0.08614067 0.91382367 1.0
O O29 1 0.91385933 0.66376267 0.91382367 1.0
|
8,955 | 41,998 | mvc-8320 | -1.219321 | 0 | MgCo4(CuO4)3 | 0.062296 | ['Co', 'Cu', 'Mg', 'O'] | # generated using pymatgen
data_MgCo4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23830314
_cell_length_b 6.23830314
_cell_length_c 6.23830314
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCo4(CuO4)3
_chemical_formula_sum 'Mg1 Co4 Cu3 O12'
_cell_volume 186.88632954
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.00000000 0.50000000 0.00000000 1
Co Co2 1 0.50000000 0.00000000 0.00000000 1
Co Co3 1 0.50000000 0.50000000 0.50000000 1
Co Co4 1 0.00000000 0.00000000 0.50000000 1
Cu Cu5 1 0.50000000 0.00000000 0.50000000 1
Cu Cu6 1 0.50000000 0.50000000 0.00000000 1
Cu Cu7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.30565500 0.13372700 0.82807100 1
O O9 1 0.69434500 0.86627300 0.17192900 1
O O10 1 0.69434500 0.52241600 0.82807100 1
O O11 1 0.47758400 0.17192900 0.30565500 1
O O12 1 0.17192900 0.30565500 0.47758400 1
O O13 1 0.82807100 0.30565500 0.13372700 1
O O14 1 0.86627300 0.17192900 0.69434500 1
O O15 1 0.82807100 0.69434500 0.52241600 1
O O16 1 0.30565500 0.47758400 0.17192900 1
O O17 1 0.52241600 0.82807100 0.69434500 1
O O18 1 0.17192900 0.69434500 0.86627300 1
O O19 1 0.13372700 0.82807100 0.30565500 1
| 204 | 204 | # generated using pymatgen
data_MgCo4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20337199
_cell_length_b 7.20337199
_cell_length_c 7.20337199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCo4(CuO4)3
_chemical_formula_sum 'Mg2 Co8 Cu6 O24'
_cell_volume 373.77265826
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.75000000 0.25000000 0.25000000 1.0
Co Co3 1 0.25000000 0.25000000 0.75000000 1.0
Co Co4 1 0.25000000 0.25000000 0.25000000 1.0
Co Co5 1 0.25000000 0.75000000 0.25000000 1.0
Co Co6 1 0.25000000 0.75000000 0.75000000 1.0
Co Co7 1 0.75000000 0.75000000 0.25000000 1.0
Co Co8 1 0.75000000 0.75000000 0.75000000 1.0
Co Co9 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu10 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu13 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.50000000 0.80565550 0.32807150 1.0
O O17 1 0.00000000 0.69434450 0.17192850 1.0
O O18 1 0.50000000 0.19434450 0.32807150 1.0
O O19 1 0.30565550 0.17192850 0.00000000 1.0
O O20 1 0.17192850 0.00000000 0.30565550 1.0
O O21 1 0.32807150 0.50000000 0.80565550 1.0
O O22 1 0.69434450 0.17192850 0.00000000 1.0
O O23 1 0.32807150 0.50000000 0.19434450 1.0
O O24 1 0.00000000 0.30565550 0.17192850 1.0
O O25 1 0.19434450 0.32807150 0.50000000 1.0
O O26 1 0.17192850 0.00000000 0.69434450 1.0
O O27 1 0.80565550 0.32807150 0.50000000 1.0
O O28 1 0.00000000 0.30565550 0.82807150 1.0
O O29 1 0.50000000 0.19434450 0.67192850 1.0
O O30 1 0.00000000 0.69434450 0.82807150 1.0
O O31 1 0.80565550 0.67192850 0.50000000 1.0
O O32 1 0.67192850 0.50000000 0.80565550 1.0
O O33 1 0.82807150 0.00000000 0.30565550 1.0
O O34 1 0.19434450 0.67192850 0.50000000 1.0
O O35 1 0.82807150 0.00000000 0.69434450 1.0
O O36 1 0.50000000 0.80565550 0.67192850 1.0
O O37 1 0.69434450 0.82807150 0.00000000 1.0
O O38 1 0.67192850 0.50000000 0.19434450 1.0
O O39 1 0.30565550 0.82807150 0.00000000 1.0
|
8,956 | 17,495 | mp-9981 | -0.403796 | 0 | Mn2N | 0 | ['Mn', 'N'] | # generated using pymatgen
data_Mn2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39732300
_cell_length_b 4.82691900
_cell_length_c 5.54782900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2N
_chemical_formula_sum 'Mn8 N4'
_cell_volume 117.75556615
_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 0.25008600 0.08290200 0.87900900 1
Mn Mn1 1 0.75008600 0.91709800 0.62099100 1
Mn Mn2 1 0.24991400 0.58290200 0.62099100 1
Mn Mn3 1 0.74991400 0.41709800 0.87900900 1
Mn Mn4 1 0.25008600 0.58290200 0.12099100 1
Mn Mn5 1 0.75008600 0.41709800 0.37900900 1
Mn Mn6 1 0.24991400 0.08290200 0.37900900 1
Mn Mn7 1 0.74991400 0.91709800 0.12099100 1
N N8 1 0.50000000 0.75000000 0.86619000 1
N N9 1 0.00000000 0.25000000 0.63381000 1
N N10 1 0.50000000 0.25000000 0.13381000 1
N N11 1 0.00000000 0.75000000 0.36619000 1
| 60 | 60 | # generated using pymatgen
data_Mn2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39732300
_cell_length_b 4.82691900
_cell_length_c 5.54782900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2N
_chemical_formula_sum 'Mn8 N4'
_cell_volume 117.75556615
_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 0.25008600 0.08290200 0.12099100 1.0
Mn Mn1 1 0.75008600 0.91709800 0.37900900 1.0
Mn Mn2 1 0.24991400 0.58290200 0.37900900 1.0
Mn Mn3 1 0.74991400 0.41709800 0.12099100 1.0
Mn Mn4 1 0.25008600 0.58290200 0.87900900 1.0
Mn Mn5 1 0.75008600 0.41709800 0.62099100 1.0
Mn Mn6 1 0.24991400 0.08290200 0.62099100 1.0
Mn Mn7 1 0.74991400 0.91709800 0.87900900 1.0
N N8 1 0.50000000 0.75000000 0.13381000 1.0
N N9 1 0.00000000 0.25000000 0.36619000 1.0
N N10 1 0.50000000 0.25000000 0.86619000 1.0
N N11 1 0.00000000 0.75000000 0.63381000 1.0
|
8,957 | 14,601 | mp-1187216 | -0.407511 | 0 | SrHg2Pb | 0 | ['Hg', 'Pb', 'Sr'] | # generated using pymatgen
data_SrHg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48296821
_cell_length_b 5.48296821
_cell_length_c 5.48296821
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHg2Pb
_chemical_formula_sum 'Sr1 Hg2 Pb1'
_cell_volume 116.55534253
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Hg Hg1 1 0.25000000 0.25000000 0.25000000 1
Hg Hg2 1 0.75000000 0.75000000 0.75000000 1
Pb Pb3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 | # generated using pymatgen
data_SrHg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75408800
_cell_length_b 7.75408800
_cell_length_c 7.75408800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHg2Pb
_chemical_formula_sum 'Sr4 Hg8 Pb4'
_cell_volume 466.22137095
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr3 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg4 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg5 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg6 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg7 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg8 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg9 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg10 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg11 1 0.25000000 0.75000000 0.25000000 1.0
Pb Pb12 1 0.00000000 0.50000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.00000000 0.00000000 1.0
|
8,958 | 9,438 | mp-863668 | -0.111743 | 0 | Pm2CuOs | 0 | ['Pm', 'Cu', 'Os'] | # generated using pymatgen
data_Pm2CuOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97686784
_cell_length_b 4.97686784
_cell_length_c 4.97686784
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2CuOs
_chemical_formula_sum 'Pm2 Cu1 Os1'
_cell_volume 87.16724651
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 | # generated using pymatgen
data_Pm2CuOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03835400
_cell_length_b 7.03835400
_cell_length_c 7.03835400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2CuOs
_chemical_formula_sum 'Pm8 Cu4 Os4'
_cell_volume 348.66898566
_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
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
|
8,959 | 27,640 | mp-1189460 | -1.904029 | 6.4967 | NaAlH8(NF3)2 | 0.013352 | ['Al', 'F', 'H', 'N', 'Na'] | # generated using pymatgen
data_NaAlH8(NF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02208622
_cell_length_b 6.02208622
_cell_length_c 6.02208622
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAlH8(NF3)2
_chemical_formula_sum 'Na1 Al1 H8 N2 F6'
_cell_volume 154.42795084
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
H H2 1 0.81979800 0.81979800 0.81979800 1
H H3 1 0.54060700 0.81979800 0.81979800 1
H H4 1 0.81979800 0.54060700 0.81979800 1
H H5 1 0.81979800 0.81979800 0.54060700 1
H H6 1 0.18020200 0.18020200 0.18020200 1
H H7 1 0.45939300 0.18020200 0.18020200 1
H H8 1 0.18020200 0.45939300 0.18020200 1
H H9 1 0.18020200 0.18020200 0.45939300 1
N N10 1 0.75000000 0.75000000 0.75000000 1
N N11 1 0.25000000 0.25000000 0.25000000 1
F F12 1 0.78424900 0.21575100 0.21575100 1
F F13 1 0.78424900 0.78424900 0.21575100 1
F F14 1 0.21575100 0.78424900 0.21575100 1
F F15 1 0.21575100 0.21575100 0.78424900 1
F F16 1 0.78424900 0.21575100 0.78424900 1
F F17 1 0.21575100 0.78424900 0.78424900 1
| 225 | 225 | # generated using pymatgen
data_NaAlH8(NF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51651601
_cell_length_b 8.51651601
_cell_length_c 8.51651601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAlH8(NF3)2
_chemical_formula_sum 'Na4 Al4 H32 N8 F24'
_cell_volume 617.71180468
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.50000000 0.50000000 0.50000000 1.0
Na Na3 1 0.50000000 0.00000000 0.00000000 1.0
Al Al4 1 0.00000000 0.00000000 0.00000000 1.0
Al Al5 1 0.00000000 0.50000000 0.50000000 1.0
Al Al6 1 0.50000000 0.00000000 0.50000000 1.0
Al Al7 1 0.50000000 0.50000000 0.00000000 1.0
H H8 1 0.81979800 0.31979800 0.31979800 1.0
H H9 1 0.68020200 0.31979800 0.18020200 1.0
H H10 1 0.68020200 0.18020200 0.31979800 1.0
H H11 1 0.81979800 0.18020200 0.18020200 1.0
H H12 1 0.68020200 0.18020200 0.68020200 1.0
H H13 1 0.81979800 0.18020200 0.81979800 1.0
H H14 1 0.81979800 0.31979800 0.68020200 1.0
H H15 1 0.68020200 0.31979800 0.81979800 1.0
H H16 1 0.81979800 0.81979800 0.81979800 1.0
H H17 1 0.68020200 0.81979800 0.68020200 1.0
H H18 1 0.68020200 0.68020200 0.81979800 1.0
H H19 1 0.81979800 0.68020200 0.68020200 1.0
H H20 1 0.68020200 0.68020200 0.18020200 1.0
H H21 1 0.81979800 0.68020200 0.31979800 1.0
H H22 1 0.81979800 0.81979800 0.18020200 1.0
H H23 1 0.68020200 0.81979800 0.31979800 1.0
H H24 1 0.31979800 0.31979800 0.81979800 1.0
H H25 1 0.18020200 0.31979800 0.68020200 1.0
H H26 1 0.18020200 0.18020200 0.81979800 1.0
H H27 1 0.31979800 0.18020200 0.68020200 1.0
H H28 1 0.18020200 0.18020200 0.18020200 1.0
H H29 1 0.31979800 0.18020200 0.31979800 1.0
H H30 1 0.31979800 0.31979800 0.18020200 1.0
H H31 1 0.18020200 0.31979800 0.31979800 1.0
H H32 1 0.31979800 0.81979800 0.31979800 1.0
H H33 1 0.18020200 0.81979800 0.18020200 1.0
H H34 1 0.18020200 0.68020200 0.31979800 1.0
H H35 1 0.31979800 0.68020200 0.18020200 1.0
H H36 1 0.18020200 0.68020200 0.68020200 1.0
H H37 1 0.31979800 0.68020200 0.81979800 1.0
H H38 1 0.31979800 0.81979800 0.68020200 1.0
H H39 1 0.18020200 0.81979800 0.81979800 1.0
N N40 1 0.75000000 0.25000000 0.25000000 1.0
N N41 1 0.75000000 0.25000000 0.75000000 1.0
N N42 1 0.75000000 0.75000000 0.75000000 1.0
N N43 1 0.75000000 0.75000000 0.25000000 1.0
N N44 1 0.25000000 0.25000000 0.75000000 1.0
N N45 1 0.25000000 0.25000000 0.25000000 1.0
N N46 1 0.25000000 0.75000000 0.25000000 1.0
N N47 1 0.25000000 0.75000000 0.75000000 1.0
F F48 1 0.00000000 0.21575100 0.00000000 1.0
F F49 1 0.78424900 0.00000000 0.00000000 1.0
F F50 1 0.00000000 0.50000000 0.71575100 1.0
F F51 1 0.71575100 0.50000000 0.00000000 1.0
F F52 1 0.00000000 0.50000000 0.28424900 1.0
F F53 1 0.00000000 0.78424900 0.00000000 1.0
F F54 1 0.00000000 0.71575100 0.50000000 1.0
F F55 1 0.78424900 0.50000000 0.50000000 1.0
F F56 1 0.00000000 0.00000000 0.21575100 1.0
F F57 1 0.71575100 0.00000000 0.50000000 1.0
F F58 1 0.00000000 0.00000000 0.78424900 1.0
F F59 1 0.00000000 0.28424900 0.50000000 1.0
F F60 1 0.50000000 0.21575100 0.50000000 1.0
F F61 1 0.28424900 0.00000000 0.50000000 1.0
F F62 1 0.50000000 0.50000000 0.21575100 1.0
F F63 1 0.21575100 0.50000000 0.50000000 1.0
F F64 1 0.50000000 0.50000000 0.78424900 1.0
F F65 1 0.50000000 0.78424900 0.50000000 1.0
F F66 1 0.50000000 0.71575100 0.00000000 1.0
F F67 1 0.28424900 0.50000000 0.00000000 1.0
F F68 1 0.50000000 0.00000000 0.71575100 1.0
F F69 1 0.21575100 0.00000000 0.00000000 1.0
F F70 1 0.50000000 0.00000000 0.28424900 1.0
F F71 1 0.50000000 0.28424900 0.00000000 1.0
|
8,960 | 29,427 | mp-754316 | -1.576191 | 0 | Li3Co(NiO3)2 | 0.017384 | ['Co', 'Li', 'Ni', 'O'] | # generated using pymatgen
data_Li3Co(NiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61529570
_cell_length_b 6.61529570
_cell_length_c 5.76674771
_cell_angle_alpha 77.17765694
_cell_angle_beta 77.17765694
_cell_angle_gamma 24.83530131
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Co(NiO3)2
_chemical_formula_sum 'Li3 Co1 Ni2 O6'
_cell_volume 103.22312773
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Li Li1 1 0.33618300 0.33618300 0.32644700 1
Li Li2 1 0.66381700 0.66381700 0.67355300 1
Co Co3 1 0.00000000 0.00000000 0.50000000 1
Ni Ni4 1 0.33594700 0.33594700 0.83361800 1
Ni Ni5 1 0.66405300 0.66405300 0.16638200 1
O O6 1 0.84631100 0.84631100 0.59660700 1
O O7 1 0.15368900 0.15368900 0.40339300 1
O O8 1 0.50108400 0.50108400 0.72431700 1
O O9 1 0.16864900 0.16864900 0.93451700 1
O O10 1 0.49891600 0.49891600 0.27568300 1
O O11 1 0.83135100 0.83135100 0.06548300 1
| 12 | 12 | # generated using pymatgen
data_Li3Co(NiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.92107601
_cell_length_b 2.84505600
_cell_length_c 5.76674771
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.13492150
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Co(NiO3)2
_chemical_formula_sum 'Li6 Co2 Ni4 O12'
_cell_volume 206.44625563
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66381700 0.00000000 0.32644700 1.0
Li Li2 1 0.83618300 0.50000000 0.67355300 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Li Li4 1 0.16381700 0.50000000 0.32644700 1.0
Li Li5 1 0.33618300 0.00000000 0.67355300 1.0
Co Co6 1 0.00000000 0.00000000 0.50000000 1.0
Co Co7 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni8 1 0.66405300 0.00000000 0.83361800 1.0
Ni Ni9 1 0.83594700 0.50000000 0.16638200 1.0
Ni Ni10 1 0.16405300 0.50000000 0.83361800 1.0
Ni Ni11 1 0.33594700 0.00000000 0.16638200 1.0
O O12 1 0.65368900 0.50000000 0.59660700 1.0
O O13 1 0.84631100 0.00000000 0.40339300 1.0
O O14 1 0.99891600 0.50000000 0.72431700 1.0
O O15 1 0.83135100 0.00000000 0.93451700 1.0
O O16 1 0.50108400 0.00000000 0.27568300 1.0
O O17 1 0.66864900 0.50000000 0.06548300 1.0
O O18 1 0.15368900 0.00000000 0.59660700 1.0
O O19 1 0.34631100 0.50000000 0.40339300 1.0
O O20 1 0.49891600 0.00000000 0.72431700 1.0
O O21 1 0.33135100 0.50000000 0.93451700 1.0
O O22 1 0.00108400 0.50000000 0.27568300 1.0
O O23 1 0.16864900 0.00000000 0.06548300 1.0
|
8,961 | 44,291 | mp-1520344 | -3.188169 | 2.243 | KCaZrNbO6 | 0.07508 | ['Ca', 'K', 'Nb', 'O', 'Zr'] | # generated using pymatgen
data_KCaZrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81399889
_cell_length_b 5.81399889
_cell_length_c 5.81399889
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCaZrNbO6
_chemical_formula_sum 'K1 Ca1 Zr1 Nb1 O6'
_cell_volume 138.96640909
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
Ca Ca1 1 0.75000000 0.75000000 0.75000000 1
Zr Zr2 1 0.50000000 0.50000000 0.50000000 1
Nb Nb3 1 -0.00000000 -0.00000000 -0.00000000 1
O O4 1 0.75566734 0.24433266 0.24433266 1
O O5 1 0.24433266 0.75566734 0.75566734 1
O O6 1 0.75566734 0.24433266 0.75566734 1
O O7 1 0.24433266 0.75566734 0.24433266 1
O O8 1 0.75566734 0.75566734 0.24433266 1
O O9 1 0.24433266 0.24433266 0.75566734 1
| 216 | 216 | # generated using pymatgen
data_KCaZrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22223608
_cell_length_b 8.22223608
_cell_length_c 8.22223608
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCaZrNbO6
_chemical_formula_sum 'K4 Ca4 Zr4 Nb4 O24'
_cell_volume 555.86563673
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.75000000 0.75000000 1.0
K K2 1 0.25000000 0.25000000 0.75000000 1.0
K K3 1 0.25000000 0.75000000 0.25000000 1.0
Ca Ca4 1 0.75000000 0.75000000 0.25000000 1.0
Ca Ca5 1 0.75000000 0.25000000 0.75000000 1.0
Ca Ca6 1 0.25000000 0.75000000 0.75000000 1.0
Ca Ca7 1 0.25000000 0.25000000 0.25000000 1.0
Zr Zr8 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr9 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr10 1 0.50000000 0.00000000 0.00000000 1.0
Zr Zr11 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb12 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb13 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb14 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.24433266 1.0
O O17 1 0.00000000 0.00000000 0.75566734 1.0
O O18 1 0.00000000 0.74433266 0.50000000 1.0
O O19 1 0.00000000 0.25566734 0.50000000 1.0
O O20 1 0.75566734 0.00000000 0.00000000 1.0
O O21 1 0.74433266 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.74433266 1.0
O O23 1 0.00000000 0.50000000 0.25566734 1.0
O O24 1 0.00000000 0.24433266 0.00000000 1.0
O O25 1 0.00000000 0.75566734 0.00000000 1.0
O O26 1 0.75566734 0.50000000 0.50000000 1.0
O O27 1 0.74433266 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.74433266 1.0
O O29 1 0.50000000 0.00000000 0.25566734 1.0
O O30 1 0.50000000 0.74433266 0.00000000 1.0
O O31 1 0.50000000 0.25566734 0.00000000 1.0
O O32 1 0.25566734 0.00000000 0.50000000 1.0
O O33 1 0.24433266 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.24433266 1.0
O O35 1 0.50000000 0.50000000 0.75566734 1.0
O O36 1 0.50000000 0.24433266 0.50000000 1.0
O O37 1 0.50000000 0.75566734 0.50000000 1.0
O O38 1 0.25566734 0.50000000 0.00000000 1.0
O O39 1 0.24433266 0.50000000 0.50000000 1.0
|
8,962 | 6,027 | mp-1070916 | -0.30467 | 0 | AlBW | 0 | ['Al', 'B', 'W'] | # generated using pymatgen
data_AlBW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16652358
_cell_length_b 7.16652358
_cell_length_c 3.12663400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.95560835
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlBW
_chemical_formula_sum 'Al2 B2 W2'
_cell_volume 70.50587234
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70010100 0.29989900 0.25000000 1
Al Al1 1 0.29989900 0.70010100 0.75000000 1
B B2 1 0.53417400 0.46582600 0.25000000 1
B B3 1 0.46582600 0.53417400 0.75000000 1
W W4 1 0.09040000 0.90960000 0.75000000 1
W W5 1 0.90960000 0.09040000 0.25000000 1
| 63 | 63 | # generated using pymatgen
data_AlBW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22964400
_cell_length_b 13.96444201
_cell_length_c 3.12663400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlBW
_chemical_formula_sum 'Al4 B4 W4'
_cell_volume 141.01174479
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.29989900 0.75000000 1.0
Al Al1 1 0.50000000 0.20010100 0.25000000 1.0
Al Al2 1 0.50000000 0.79989900 0.75000000 1.0
Al Al3 1 0.00000000 0.70010100 0.25000000 1.0
B B4 1 0.00000000 0.46582600 0.75000000 1.0
B B5 1 0.50000000 0.03417400 0.25000000 1.0
B B6 1 0.50000000 0.96582600 0.75000000 1.0
B B7 1 0.00000000 0.53417400 0.25000000 1.0
W W8 1 0.50000000 0.40960000 0.25000000 1.0
W W9 1 0.00000000 0.09040000 0.75000000 1.0
W W10 1 0.00000000 0.90960000 0.25000000 1.0
W W11 1 0.50000000 0.59040000 0.75000000 1.0
|
8,963 | 5,474 | mp-865788 | -0.215419 | 0 | TmPaTc2 | 0 | ['Tm', 'Pa', 'Tc'] | # generated using pymatgen
data_TmPaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81945880
_cell_length_b 4.81945880
_cell_length_c 4.81945880
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmPaTc2
_chemical_formula_sum 'Tm1 Pa1 Tc2'
_cell_volume 79.15526705
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Pa Pa1 1 0.50000000 0.50000000 0.50000000 1
Tc Tc2 1 0.75000000 0.75000000 0.75000000 1
Tc Tc3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 | # generated using pymatgen
data_TmPaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81574400
_cell_length_b 6.81574400
_cell_length_c 6.81574400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmPaTc2
_chemical_formula_sum 'Tm4 Pa4 Tc8'
_cell_volume 316.62106796
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.50000000 0.00000000 1.0
Pa Pa4 1 0.00000000 0.50000000 0.00000000 1.0
Pa Pa5 1 0.00000000 0.00000000 0.50000000 1.0
Pa Pa6 1 0.50000000 0.50000000 0.50000000 1.0
Pa Pa7 1 0.50000000 0.00000000 0.00000000 1.0
Tc Tc8 1 0.75000000 0.25000000 0.25000000 1.0
Tc Tc9 1 0.75000000 0.25000000 0.75000000 1.0
Tc Tc10 1 0.75000000 0.75000000 0.75000000 1.0
Tc Tc11 1 0.75000000 0.75000000 0.25000000 1.0
Tc Tc12 1 0.25000000 0.25000000 0.75000000 1.0
Tc Tc13 1 0.25000000 0.25000000 0.25000000 1.0
Tc Tc14 1 0.25000000 0.75000000 0.25000000 1.0
Tc Tc15 1 0.25000000 0.75000000 0.75000000 1.0
|
8,964 | 9,705 | mp-1222905 | -0.837015 | 0 | LaCePd6 | 0 | ['Ce', 'La', 'Pd'] | # generated using pymatgen
data_LaCePd6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20657300
_cell_length_b 4.20657300
_cell_length_c 8.38281100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCePd6
_chemical_formula_sum 'La1 Ce1 Pd6'
_cell_volume 148.33599003
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.50000000 0.50000000 0.00000000 1
Pd Pd3 1 0.50000000 0.50000000 0.50000000 1
Pd Pd4 1 0.50000000 0.00000000 0.24163200 1
Pd Pd5 1 0.50000000 0.00000000 0.75836800 1
Pd Pd6 1 0.00000000 0.50000000 0.24163200 1
Pd Pd7 1 0.00000000 0.50000000 0.75836800 1
| 123 | 123 | # generated using pymatgen
data_LaCePd6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20657300
_cell_length_b 4.20657300
_cell_length_c 8.38281100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCePd6
_chemical_formula_sum 'La1 Ce1 Pd6'
_cell_volume 148.33599003
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd2 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd3 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd4 1 0.50000000 0.00000000 0.24163200 1.0
Pd Pd5 1 0.50000000 0.00000000 0.75836800 1.0
Pd Pd6 1 0.00000000 0.50000000 0.24163200 1.0
Pd Pd7 1 0.00000000 0.50000000 0.75836800 1.0
|
8,965 | 28,263 | mp-1227261 | -2.380717 | 0 | CaEuS2 | 0.014214 | ['Ca', 'Eu', 'S'] | # generated using pymatgen
data_CaEuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08117087
_cell_length_b 7.08117087
_cell_length_c 7.08117100
_cell_angle_alpha 33.59188086
_cell_angle_beta 33.59188086
_cell_angle_gamma 33.59187702
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaEuS2
_chemical_formula_sum 'Ca1 Eu1 S2'
_cell_volume 96.81944611
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.25179300 0.25179300 0.25179300 1
S S3 1 0.74820700 0.74820700 0.74820700 1
| 166 | 166 | # generated using pymatgen
data_CaEuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09240625
_cell_length_b 4.09240625
_cell_length_c 20.02606963
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaEuS2
_chemical_formula_sum 'Ca3 Eu3 S6'
_cell_volume 290.45832711
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.66666667 0.33333333 0.33333333 1.0
Ca Ca2 1 0.33333333 0.66666667 0.66666667 1.0
Eu Eu3 1 0.66666667 0.33333333 0.83333333 1.0
Eu Eu4 1 0.33333333 0.66666667 0.16666667 1.0
Eu Eu5 1 1.00000000 1.00000000 0.50000000 1.0
S S6 1 0.33333333 0.66666667 0.91845967 1.0
S S7 1 0.00000000 0.00000000 0.74820700 1.0
S S8 1 0.00000000 0.00000000 0.25179300 1.0
S S9 1 0.66666667 0.33333333 0.08154033 1.0
S S10 1 0.66666667 0.33333333 0.58512633 1.0
S S11 1 0.33333333 0.66666667 0.41487367 1.0
|
8,966 | 2,521 | mp-1064843 | -0.27121 | 0 | EuTl3 | 0 | ['Eu', 'Tl'] | # generated using pymatgen
data_EuTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94869800
_cell_length_b 4.94869800
_cell_length_c 4.94869800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuTl3
_chemical_formula_sum 'Eu1 Tl3'
_cell_volume 121.19169341
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.00000000 1
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1
Tl Tl3 1 0.00000000 0.50000000 0.50000000 1
| 221 | 221 | # generated using pymatgen
data_EuTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94869800
_cell_length_b 4.94869800
_cell_length_c 4.94869800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuTl3
_chemical_formula_sum 'Eu1 Tl3'
_cell_volume 121.19169341
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl3 1 0.00000000 0.50000000 0.50000000 1.0
|
8,967 | 8,534 | mp-1078518 | -2.083083 | 0 | Sr2NiIrO6 | 0 | ['Ir', 'Ni', 'O', 'Sr'] | # generated using pymatgen
data_Sr2NiIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64343295
_cell_length_b 5.64343295
_cell_length_c 5.64343295
_cell_angle_alpha 120.41399779
_cell_angle_beta 120.41399779
_cell_angle_gamma 89.28441813
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NiIrO6
_chemical_formula_sum 'Sr2 Ni1 Ir1 O6'
_cell_volume 126.28513279
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.75000000 0.50000000 1
Sr Sr1 1 0.75000000 0.25000000 0.50000000 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Ir Ir3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.25646600 0.25646600 0.00000000 1
O O5 1 0.74353400 0.74353400 0.00000000 1
O O6 1 0.22278000 0.28961100 0.51239200 1
O O7 1 0.77722000 0.71038900 0.48760800 1
O O8 1 0.28961100 0.77722000 0.06683100 1
O O9 1 0.71038900 0.22278000 0.93316900 1
| 87 | 87 | # generated using pymatgen
data_Sr2NiIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60808200
_cell_length_b 5.60808200
_cell_length_c 8.03070199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NiIrO6
_chemical_formula_sum 'Sr4 Ni2 Ir2 O12'
_cell_volume 252.57026492
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.25000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.25000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.75000000 1.0
Sr Sr3 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir6 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.00000000 0.00000000 0.25646600 1.0
O O9 1 0.50000000 0.50000000 0.24353400 1.0
O O10 1 0.72278050 0.21038850 0.50000000 1.0
O O11 1 0.77721950 0.28961150 0.00000000 1.0
O O12 1 0.28961150 0.22278050 0.00000000 1.0
O O13 1 0.71038850 0.77721950 0.00000000 1.0
O O14 1 0.50000000 0.50000000 0.75646600 1.0
O O15 1 0.00000000 0.00000000 0.74353400 1.0
O O16 1 0.22278050 0.71038850 0.00000000 1.0
O O17 1 0.27721950 0.78961150 0.50000000 1.0
O O18 1 0.78961150 0.72278050 0.50000000 1.0
O O19 1 0.21038850 0.27721950 0.50000000 1.0
|
8,968 | 26,587 | mp-1183915 | -0.436167 | 0 | Eu2CdHg | 0.011545 | ['Cd', 'Eu', 'Hg'] | # generated using pymatgen
data_Eu2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58015013
_cell_length_b 5.58015013
_cell_length_c 5.58015013
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2CdHg
_chemical_formula_sum 'Eu2 Cd1 Hg1'
_cell_volume 122.86343515
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.75000000 0.75000000 1
Eu Eu1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 | # generated using pymatgen
data_Eu2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89152399
_cell_length_b 7.89152399
_cell_length_c 7.89152399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2CdHg
_chemical_formula_sum 'Eu8 Cd4 Hg4'
_cell_volume 491.45373944
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu1 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu2 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu3 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu4 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu5 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.25000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd8 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.00000000 0.00000000 1.0
|
8,969 | 30,000 | mp-1005895 | 0.018995 | 0 | Sm3Gd | 0.018995 | ['Gd', 'Sm'] | # generated using pymatgen
data_Sm3Gd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27433397
_cell_length_b 7.27433397
_cell_length_c 5.88440400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999969
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Gd
_chemical_formula_sum 'Sm6 Gd2'
_cell_volume 269.66189771
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16926500 0.33853100 0.25000000 1
Sm Sm1 1 0.66146900 0.83073500 0.25000000 1
Sm Sm2 1 0.16926500 0.83073500 0.25000000 1
Sm Sm3 1 0.83073500 0.66146900 0.75000000 1
Sm Sm4 1 0.33853100 0.16926500 0.75000000 1
Sm Sm5 1 0.83073500 0.16926500 0.75000000 1
Gd Gd6 1 0.33333300 0.66666700 0.75000000 1
Gd Gd7 1 0.66666700 0.33333300 0.25000000 1
| 194 | 194 | # generated using pymatgen
data_Sm3Gd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27433397
_cell_length_b 7.27433397
_cell_length_c 5.88440400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Gd
_chemical_formula_sum 'Sm6 Gd2'
_cell_volume 269.66189718
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16926550 0.33853100 0.25000000 1.0
Sm Sm1 1 0.66146900 0.83073450 0.25000000 1.0
Sm Sm2 1 0.16926550 0.83073450 0.25000000 1.0
Sm Sm3 1 0.83073450 0.66146900 0.75000000 1.0
Sm Sm4 1 0.33853100 0.16926550 0.75000000 1.0
Sm Sm5 1 0.83073450 0.16926550 0.75000000 1.0
Gd Gd6 1 0.33333333 0.66666667 0.75000000 1.0
Gd Gd7 1 0.66666667 0.33333333 0.25000000 1.0
|
8,970 | 24,297 | mp-12872 | -0.213727 | 0 | ErIn5Co | 0.006492 | ['Co', 'Er', 'In'] | # generated using pymatgen
data_ErIn5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57684200
_cell_length_b 4.57684200
_cell_length_c 7.51747300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErIn5Co
_chemical_formula_sum 'Er1 In5 Co1'
_cell_volume 157.47213556
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.50000000 0.50000000 0.00000000 1
In In2 1 0.50000000 0.00000000 0.69392900 1
In In3 1 0.00000000 0.50000000 0.30607100 1
In In4 1 0.50000000 0.00000000 0.30607100 1
In In5 1 0.00000000 0.50000000 0.69392900 1
Co Co6 1 0.00000000 0.00000000 0.50000000 1
| 123 | 123 | # generated using pymatgen
data_ErIn5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57684200
_cell_length_b 4.57684200
_cell_length_c 7.51747300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErIn5Co
_chemical_formula_sum 'Er1 In5 Co1'
_cell_volume 157.47213556
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.50000000 0.50000000 0.00000000 1.0
In In2 1 0.50000000 0.00000000 0.69392900 1.0
In In3 1 0.00000000 0.50000000 0.30607100 1.0
In In4 1 0.50000000 0.00000000 0.30607100 1.0
In In5 1 0.00000000 0.50000000 0.69392900 1.0
Co Co6 1 0.00000000 0.00000000 0.50000000 1.0
|
8,971 | 32,629 | mp-1187383 | -0.338456 | 0 | TbSnRu2 | 0.025727 | ['Ru', 'Sn', 'Tb'] | # generated using pymatgen
data_TbSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69068759
_cell_length_b 4.69068759
_cell_length_c 4.69068759
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSnRu2
_chemical_formula_sum 'Tb1 Sn1 Ru2'
_cell_volume 72.97843196
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.75000000 0.75000000 0.75000000 1
Sn Sn1 1 0.25000000 0.25000000 0.25000000 1
Ru Ru2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 | # generated using pymatgen
data_TbSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63363401
_cell_length_b 6.63363401
_cell_length_c 6.63363401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSnRu2
_chemical_formula_sum 'Tb4 Sn4 Ru8'
_cell_volume 291.91372871
_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
Sn Sn4 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru8 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru9 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru10 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru11 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru12 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru13 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru14 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru15 1 0.75000000 0.75000000 0.75000000 1.0
|
8,972 | 37,804 | mp-1518318 | -3.067815 | 0 | Eu2HfFeO6 | 0.045013 | ['Eu', 'Fe', 'Hf', 'O'] | # generated using pymatgen
data_Eu2HfFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69478084
_cell_length_b 5.69478084
_cell_length_c 5.69478084
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2HfFeO6
_chemical_formula_sum 'Eu2 Hf1 Fe1 O6'
_cell_volume 130.59184209
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.25000000 0.25000000 0.25000000 1
Eu Eu1 1 0.75000000 0.75000000 0.75000000 1
Hf Hf2 1 0.50000000 0.50000000 0.50000000 1
Fe Fe3 1 0.00000000 -0.00000000 0.00000000 1
O O4 1 0.75352243 0.24647757 0.24647757 1
O O5 1 0.24647757 0.75352243 0.75352243 1
O O6 1 0.75352243 0.24647757 0.75352243 1
O O7 1 0.24647757 0.75352243 0.24647757 1
O O8 1 0.75352243 0.75352243 0.24647757 1
O O9 1 0.24647757 0.24647757 0.75352243 1
| 225 | 225 | # generated using pymatgen
data_Eu2HfFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05363630
_cell_length_b 8.05363630
_cell_length_c 8.05363630
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2HfFeO6
_chemical_formula_sum 'Eu8 Hf4 Fe4 O24'
_cell_volume 522.36736811
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu1 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu2 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu3 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu4 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Hf Hf8 1 0.00000000 0.50000000 0.00000000 1.0
Hf Hf9 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf10 1 0.50000000 0.50000000 0.50000000 1.0
Hf Hf11 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe12 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe13 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe14 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.24647757 0.00000000 1.0
O O17 1 0.00000000 0.75352243 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.25352243 1.0
O O19 1 0.00000000 0.50000000 0.74647757 1.0
O O20 1 0.75352243 0.00000000 0.00000000 1.0
O O21 1 0.74647757 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.74647757 0.50000000 1.0
O O23 1 0.00000000 0.25352243 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.75352243 1.0
O O25 1 0.00000000 0.00000000 0.24647757 1.0
O O26 1 0.75352243 0.50000000 0.50000000 1.0
O O27 1 0.74647757 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.24647757 0.50000000 1.0
O O29 1 0.50000000 0.75352243 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.75352243 1.0
O O31 1 0.50000000 0.50000000 0.24647757 1.0
O O32 1 0.25352243 0.00000000 0.50000000 1.0
O O33 1 0.24647757 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.74647757 0.00000000 1.0
O O35 1 0.50000000 0.25352243 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.25352243 1.0
O O37 1 0.50000000 0.00000000 0.74647757 1.0
O O38 1 0.25352243 0.50000000 0.00000000 1.0
O O39 1 0.24647757 0.00000000 0.00000000 1.0
|
8,973 | 14,387 | mp-5760 | -3.314171 | 1.236 | NdSF | 0 | ['Nd', 'S', 'F'] | # generated using pymatgen
data_NdSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95282400
_cell_length_b 3.95282400
_cell_length_c 6.99287500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSF
_chemical_formula_sum 'Nd2 S2 F2'
_cell_volume 109.26239620
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77016200 1
Nd Nd1 1 0.50000000 0.00000000 0.22983800 1
S S2 1 0.50000000 0.00000000 0.64662600 1
S S3 1 0.00000000 0.50000000 0.35337400 1
F F4 1 0.50000000 0.50000000 0.00000000 1
F F5 1 0.00000000 0.00000000 0.00000000 1
| 129 | 129 | # generated using pymatgen
data_NdSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95282400
_cell_length_b 3.95282400
_cell_length_c 6.99287500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSF
_chemical_formula_sum 'Nd2 S2 F2'
_cell_volume 109.26239620
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77016200 1.0
Nd Nd1 1 0.50000000 0.00000000 0.22983800 1.0
S S2 1 0.50000000 0.00000000 0.64662600 1.0
S S3 1 0.00000000 0.50000000 0.35337400 1.0
F F4 1 0.50000000 0.50000000 0.00000000 1.0
F F5 1 0.00000000 0.00000000 0.00000000 1.0
|
8,974 | 9,729 | mp-13005 | -0.458058 | 0 | LaCrGe3 | 0 | ['Cr', 'Ge', 'La'] | # generated using pymatgen
data_LaCrGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21702338
_cell_length_b 6.21702338
_cell_length_c 5.77627500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999337
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCrGe3
_chemical_formula_sum 'La2 Cr2 Ge6'
_cell_volume 193.34970893
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cr Cr2 1 0.00000000 0.00000000 0.50000000 1
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1
Ge Ge4 1 0.19134900 0.80865100 0.25000000 1
Ge Ge5 1 0.19134900 0.38269700 0.25000000 1
Ge Ge6 1 0.61730300 0.80865100 0.25000000 1
Ge Ge7 1 0.80865100 0.19134900 0.75000000 1
Ge Ge8 1 0.80865100 0.61730300 0.75000000 1
Ge Ge9 1 0.38269700 0.19134900 0.75000000 1
| 194 | 194 | # generated using pymatgen
data_LaCrGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21702338
_cell_length_b 6.21702338
_cell_length_c 5.77627500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCrGe3
_chemical_formula_sum 'La2 Cr2 Ge6'
_cell_volume 193.34969622
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cr Cr2 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge4 1 0.19134900 0.80865100 0.25000000 1.0
Ge Ge5 1 0.19134900 0.38269800 0.25000000 1.0
Ge Ge6 1 0.61730200 0.80865100 0.25000000 1.0
Ge Ge7 1 0.80865100 0.19134900 0.75000000 1.0
Ge Ge8 1 0.80865100 0.61730200 0.75000000 1.0
Ge Ge9 1 0.38269800 0.19134900 0.75000000 1.0
|
8,975 | 4,626 | mp-1205823 | -3.594094 | 3.0173 | Ba2ScTaO6 | 0 | ['Ba', 'O', 'Sc', 'Ta'] | # generated using pymatgen
data_Ba2ScTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87949389
_cell_length_b 5.87949389
_cell_length_c 5.87949389
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ScTaO6
_chemical_formula_sum 'Ba2 Sc1 Ta1 O6'
_cell_volume 143.71590447
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Sc Sc2 1 0.50000000 0.50000000 0.50000000 1
Ta Ta3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75743400 0.24256600 0.24256600 1
O O5 1 0.24256600 0.75743400 0.75743400 1
O O6 1 0.24256600 0.75743400 0.24256600 1
O O7 1 0.75743400 0.24256600 0.75743400 1
O O8 1 0.24256600 0.24256600 0.75743400 1
O O9 1 0.75743400 0.75743400 0.24256600 1
| 225 | 225 | # generated using pymatgen
data_Ba2ScTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31486000
_cell_length_b 8.31486000
_cell_length_c 8.31486000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ScTaO6
_chemical_formula_sum 'Ba8 Sc4 Ta4 O24'
_cell_volume 574.86361771
_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 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Sc Sc8 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc9 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc10 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc11 1 0.50000000 0.00000000 0.00000000 1.0
Ta Ta12 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta13 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta14 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.24256600 0.00000000 1.0
O O17 1 0.00000000 0.75743400 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.74256600 1.0
O O19 1 0.00000000 0.50000000 0.25743400 1.0
O O20 1 0.74256600 0.50000000 0.00000000 1.0
O O21 1 0.75743400 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.74256600 0.50000000 1.0
O O23 1 0.00000000 0.25743400 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.24256600 1.0
O O25 1 0.00000000 0.00000000 0.75743400 1.0
O O26 1 0.74256600 0.00000000 0.50000000 1.0
O O27 1 0.75743400 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.24256600 0.50000000 1.0
O O29 1 0.50000000 0.75743400 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.24256600 1.0
O O31 1 0.50000000 0.50000000 0.75743400 1.0
O O32 1 0.24256600 0.50000000 0.50000000 1.0
O O33 1 0.25743400 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.74256600 0.00000000 1.0
O O35 1 0.50000000 0.25743400 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.74256600 1.0
O O37 1 0.50000000 0.00000000 0.25743400 1.0
O O38 1 0.24256600 0.00000000 0.00000000 1.0
O O39 1 0.25743400 0.50000000 0.00000000 1.0
|
8,976 | 34,097 | mp-1178771 | -2.375271 | 1.4932 | YCu(WO4)2 | 0.030495 | ['Cu', 'O', 'W', 'Y'] | # generated using pymatgen
data_YCu(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14303700
_cell_length_b 6.08012987
_cell_length_c 6.11849404
_cell_angle_alpha 108.91252316
_cell_angle_beta 91.74627396
_cell_angle_gamma 113.74446967
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCu(WO4)2
_chemical_formula_sum 'Y1 Cu1 W2 O8'
_cell_volume 162.78875060
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37786300 0.90144000 0.27847400 1
Cu Cu1 1 0.86425600 0.89432100 0.77014200 1
W W2 1 0.12499500 0.41221500 0.61002900 1
W W3 1 0.62583400 0.38931500 0.94502800 1
O O4 1 0.90848200 0.60153700 0.75125200 1
O O5 1 0.40149900 0.59105600 0.94981000 1
O O6 1 0.35613100 0.65070700 0.49694700 1
O O7 1 0.89025100 0.63820000 0.20397600 1
O O8 1 0.84006700 0.19808100 0.80007500 1
O O9 1 0.39805500 0.15358300 0.06183500 1
O O10 1 0.35079300 0.21149000 0.60574100 1
O O11 1 0.86577600 0.16195600 0.34819000 1
| 1 | 1 | # generated using pymatgen
data_YCu(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14303700
_cell_length_b 6.08012987
_cell_length_c 6.11849404
_cell_angle_alpha 108.91252316
_cell_angle_beta 91.74627396
_cell_angle_gamma 113.74446967
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCu(WO4)2
_chemical_formula_sum 'Y1 Cu1 W2 O8'
_cell_volume 162.78875055
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37786300 0.90144000 0.27847400 1.0
Cu Cu1 1 0.86425600 0.89432100 0.77014200 1.0
W W2 1 0.12499500 0.41221500 0.61002900 1.0
W W3 1 0.62583400 0.38931500 0.94502800 1.0
O O4 1 0.90848200 0.60153700 0.75125200 1.0
O O5 1 0.40149900 0.59105600 0.94981000 1.0
O O6 1 0.35613100 0.65070700 0.49694700 1.0
O O7 1 0.89025100 0.63820000 0.20397600 1.0
O O8 1 0.84006700 0.19808100 0.80007500 1.0
O O9 1 0.39805500 0.15358300 0.06183500 1.0
O O10 1 0.35079300 0.21149000 0.60574100 1.0
O O11 1 0.86577600 0.16195600 0.34819000 1.0
|
8,977 | 7,992 | mp-997052 | -1.011905 | 1.071 | RbAgO2 | 0 | ['Ag', 'O', 'Rb'] | # generated using pymatgen
data_RbAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69936031
_cell_length_b 6.69936031
_cell_length_c 6.06392000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.14727109
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAgO2
_chemical_formula_sum 'Rb2 Ag2 O4'
_cell_volume 181.58837731
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70047900 0.29952100 0.25000000 1
Rb Rb1 1 0.29952100 0.70047900 0.75000000 1
Ag Ag2 1 0.99705800 0.00294200 0.25000000 1
Ag Ag3 1 0.00294200 0.99705800 0.75000000 1
O O4 1 0.89076200 0.10923800 0.99422200 1
O O5 1 0.10923800 0.89076200 0.00577800 1
O O6 1 0.10923800 0.89076200 0.49422200 1
O O7 1 0.89076200 0.10923800 0.50577800 1
| 63 | 63 | # generated using pymatgen
data_RbAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78559200
_cell_length_b 12.51494400
_cell_length_c 6.06392000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAgO2
_chemical_formula_sum 'Rb4 Ag4 O8'
_cell_volume 363.17675492
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.79952100 0.25000000 1.0
Rb Rb1 1 0.00000000 0.70047900 0.75000000 1.0
Rb Rb2 1 0.00000000 0.29952100 0.25000000 1.0
Rb Rb3 1 0.50000000 0.20047900 0.75000000 1.0
Ag Ag4 1 0.50000000 0.50294200 0.25000000 1.0
Ag Ag5 1 0.00000000 0.99705800 0.75000000 1.0
Ag Ag6 1 0.00000000 0.00294200 0.25000000 1.0
Ag Ag7 1 0.50000000 0.49705800 0.75000000 1.0
O O8 1 0.50000000 0.60923800 0.99422200 1.0
O O9 1 0.00000000 0.89076200 0.00577800 1.0
O O10 1 0.00000000 0.89076200 0.49422200 1.0
O O11 1 0.50000000 0.60923800 0.50577800 1.0
O O12 1 0.00000000 0.10923800 0.99422200 1.0
O O13 1 0.50000000 0.39076200 0.00577800 1.0
O O14 1 0.50000000 0.39076200 0.49422200 1.0
O O15 1 0.00000000 0.10923800 0.50577800 1.0
|
8,978 | 42,964 | mp-8939 | -0.278155 | 0.1625 | Si2W | 0.067846 | ['Si', 'W'] | # generated using pymatgen
data_Si2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61685276
_cell_length_b 4.61685276
_cell_length_c 6.65322200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001095
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si2W
_chemical_formula_sum 'Si6 W3'
_cell_volume 122.81591499
_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
Si Si0 1 0.16362600 0.83637400 0.83333300 1
Si Si1 1 0.32725300 0.16362600 0.16666700 1
Si Si2 1 0.83637400 0.67274700 0.50000000 1
Si Si3 1 0.83637400 0.16362600 0.83333300 1
Si Si4 1 0.67274700 0.83637400 0.16666700 1
Si Si5 1 0.16362600 0.32725300 0.50000000 1
W W6 1 0.50000000 0.00000000 0.50000000 1
W W7 1 0.00000000 0.50000000 0.16666700 1
W W8 1 0.50000000 0.50000000 0.83333300 1
| 180 | 180 | # generated using pymatgen
data_Si2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61685276
_cell_length_b 4.61685276
_cell_length_c 6.65322200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si2W
_chemical_formula_sum 'Si6 W3'
_cell_volume 122.81592832
_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
Si Si0 1 0.16362600 0.83637400 0.83333333 1.0
Si Si1 1 0.32725200 0.16362600 0.16666667 1.0
Si Si2 1 0.83637400 0.67274800 0.50000000 1.0
Si Si3 1 0.83637400 0.16362600 0.83333333 1.0
Si Si4 1 0.67274800 0.83637400 0.16666667 1.0
Si Si5 1 0.16362600 0.32725200 0.50000000 1.0
W W6 1 0.50000000 0.00000000 0.50000000 1.0
W W7 1 0.00000000 0.50000000 0.16666667 1.0
W W8 1 0.50000000 0.50000000 0.83333333 1.0
|
8,979 | 6,578 | mp-1105368 | -1.407844 | 1.534 | NbAlBr8 | 0 | ['Al', 'Br', 'Nb'] | # generated using pymatgen
data_NbAlBr8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37528305
_cell_length_b 10.37528305
_cell_length_c 9.18173100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 128.34807634
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAlBr8
_chemical_formula_sum 'Nb2 Al2 Br16'
_cell_volume 775.14392217
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61020200 0.38979800 0.25000000 1
Nb Nb1 1 0.38979800 0.61020200 0.75000000 1
Al Al2 1 0.81301400 0.18698600 0.25000000 1
Al Al3 1 0.18698600 0.81301400 0.75000000 1
Br Br4 1 0.52995200 0.07181100 0.25000000 1
Br Br5 1 0.07181100 0.52995200 0.75000000 1
Br Br6 1 0.47004800 0.92818900 0.75000000 1
Br Br7 1 0.92818900 0.47004800 0.25000000 1
Br Br8 1 0.63087400 0.36912600 0.98325700 1
Br Br9 1 0.36912600 0.63087400 0.01674300 1
Br Br10 1 0.63087400 0.36912600 0.51674300 1
Br Br11 1 0.36912600 0.63087400 0.48325700 1
Br Br12 1 0.32004300 0.26048500 0.25000000 1
Br Br13 1 0.26048500 0.32004300 0.75000000 1
Br Br14 1 0.67995700 0.73951500 0.75000000 1
Br Br15 1 0.73951500 0.67995700 0.25000000 1
Br Br16 1 0.87947900 0.12052100 0.45834900 1
Br Br17 1 0.12052100 0.87947900 0.54165100 1
Br Br18 1 0.87947900 0.12052100 0.04165100 1
Br Br19 1 0.12052100 0.87947900 0.95834900 1
| 63 | 63 | # generated using pymatgen
data_NbAlBr8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.03975600
_cell_length_b 18.67803001
_cell_length_c 9.18173100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAlBr8
_chemical_formula_sum 'Nb4 Al4 Br32'
_cell_volume 1550.28784515
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.88979800 0.25000000 1.0
Nb Nb1 1 0.00000000 0.61020200 0.75000000 1.0
Nb Nb2 1 0.00000000 0.38979800 0.25000000 1.0
Nb Nb3 1 0.50000000 0.11020200 0.75000000 1.0
Al Al4 1 0.50000000 0.68698600 0.25000000 1.0
Al Al5 1 0.00000000 0.81301400 0.75000000 1.0
Al Al6 1 0.00000000 0.18698600 0.25000000 1.0
Al Al7 1 0.50000000 0.31301400 0.75000000 1.0
Br Br8 1 0.30088150 0.77092950 0.25000000 1.0
Br Br9 1 0.80088150 0.72907050 0.75000000 1.0
Br Br10 1 0.19911850 0.72907050 0.75000000 1.0
Br Br11 1 0.69911850 0.77092950 0.25000000 1.0
Br Br12 1 0.50000000 0.86912600 0.98325700 1.0
Br Br13 1 0.00000000 0.63087400 0.01674300 1.0
Br Br14 1 0.50000000 0.86912600 0.51674300 1.0
Br Br15 1 0.00000000 0.63087400 0.48325700 1.0
Br Br16 1 0.29026400 0.97022100 0.25000000 1.0
Br Br17 1 0.79026400 0.52977900 0.75000000 1.0
Br Br18 1 0.20973600 0.52977900 0.75000000 1.0
Br Br19 1 0.70973600 0.97022100 0.25000000 1.0
Br Br20 1 0.50000000 0.62052100 0.45834900 1.0
Br Br21 1 0.00000000 0.87947900 0.54165100 1.0
Br Br22 1 0.50000000 0.62052100 0.04165100 1.0
Br Br23 1 0.00000000 0.87947900 0.95834900 1.0
Br Br24 1 0.80088150 0.27092950 0.25000000 1.0
Br Br25 1 0.30088150 0.22907050 0.75000000 1.0
Br Br26 1 0.69911850 0.22907050 0.75000000 1.0
Br Br27 1 0.19911850 0.27092950 0.25000000 1.0
Br Br28 1 0.00000000 0.36912600 0.98325700 1.0
Br Br29 1 0.50000000 0.13087400 0.01674300 1.0
Br Br30 1 0.00000000 0.36912600 0.51674300 1.0
Br Br31 1 0.50000000 0.13087400 0.48325700 1.0
Br Br32 1 0.79026400 0.47022100 0.25000000 1.0
Br Br33 1 0.29026400 0.02977900 0.75000000 1.0
Br Br34 1 0.70973600 0.02977900 0.75000000 1.0
Br Br35 1 0.20973600 0.47022100 0.25000000 1.0
Br Br36 1 0.00000000 0.12052100 0.45834900 1.0
Br Br37 1 0.50000000 0.37947900 0.54165100 1.0
Br Br38 1 0.00000000 0.12052100 0.04165100 1.0
Br Br39 1 0.50000000 0.37947900 0.95834900 1.0
|
8,980 | 8,887 | mp-567612 | -0.380084 | 0 | ScOs2 | 0 | ['Sc', 'Os'] | # generated using pymatgen
data_ScOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20607457
_cell_length_b 5.20607457
_cell_length_c 8.61270600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000729
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScOs2
_chemical_formula_sum 'Sc4 Os8'
_cell_volume 202.15802773
_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 0.33333300 0.66666700 0.43333500 1
Sc Sc1 1 0.66666700 0.33333300 0.56666500 1
Sc Sc2 1 0.66666700 0.33333300 0.93333500 1
Sc Sc3 1 0.33333300 0.66666700 0.06666500 1
Os Os4 1 0.17287100 0.34574100 0.75000000 1
Os Os5 1 0.17287100 0.82712900 0.75000000 1
Os Os6 1 0.34574100 0.17287100 0.25000000 1
Os Os7 1 0.82712900 0.65425900 0.25000000 1
Os Os8 1 0.65425900 0.82712900 0.75000000 1
Os Os9 1 0.00000000 0.00000000 0.00000000 1
Os Os10 1 0.82712900 0.17287100 0.25000000 1
Os Os11 1 0.00000000 0.00000000 0.50000000 1
| 194 | 194 | # generated using pymatgen
data_ScOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20607457
_cell_length_b 5.20607457
_cell_length_c 8.61270600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScOs2
_chemical_formula_sum 'Sc4 Os8'
_cell_volume 202.15804232
_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 0.33333333 0.66666667 0.43333500 1.0
Sc Sc1 1 0.66666667 0.33333333 0.56666500 1.0
Sc Sc2 1 0.66666667 0.33333333 0.93333500 1.0
Sc Sc3 1 0.33333333 0.66666667 0.06666500 1.0
Os Os4 1 0.17287050 0.34574100 0.75000000 1.0
Os Os5 1 0.17287050 0.82712950 0.75000000 1.0
Os Os6 1 0.34574100 0.17287050 0.25000000 1.0
Os Os7 1 0.82712950 0.65425900 0.25000000 1.0
Os Os8 1 0.65425900 0.82712950 0.75000000 1.0
Os Os9 1 0.00000000 0.00000000 0.00000000 1.0
Os Os10 1 0.82712950 0.17287050 0.25000000 1.0
Os Os11 1 0.00000000 0.00000000 0.50000000 1.0
|
8,981 | 42,341 | mp-571281 | -0.18431 | 1.6252 | Ge3N4 | 0.063471 | ['Ge', 'N'] | # generated using pymatgen
data_Ge3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95250091
_cell_length_b 5.95250091
_cell_length_c 5.95250091
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge3N4
_chemical_formula_sum 'Ge6 N8'
_cell_volume 162.35905678
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.87500000 0.25000000 0.12500000 1
Ge Ge1 1 0.75000000 0.37500000 0.62500000 1
Ge Ge2 1 0.25000000 0.12500000 0.87500000 1
Ge Ge3 1 0.62500000 0.75000000 0.37500000 1
Ge Ge4 1 0.12500000 0.87500000 0.25000000 1
Ge Ge5 1 0.37500000 0.62500000 0.75000000 1
N N6 1 0.50000000 0.00000000 0.94502000 1
N N7 1 0.00000000 0.44502000 0.50000000 1
N N8 1 0.55498000 0.55498000 0.55498000 1
N N9 1 0.94502000 0.50000000 0.00000000 1
N N10 1 0.05498000 0.05498000 0.05498000 1
N N11 1 0.50000000 0.00000000 0.44502000 1
N N12 1 0.44502000 0.50000000 0.00000000 1
N N13 1 0.00000000 0.94502000 0.50000000 1
| 220 | 220 | # generated using pymatgen
data_Ge3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87335601
_cell_length_b 6.87335601
_cell_length_c 6.87335601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge3N4
_chemical_formula_sum 'Ge12 N16'
_cell_volume 324.71811438
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.37500000 0.50000000 0.75000000 1.0
Ge Ge1 1 0.50000000 0.25000000 0.12500000 1.0
Ge Ge2 1 0.50000000 0.75000000 0.37500000 1.0
Ge Ge3 1 0.12500000 0.50000000 0.25000000 1.0
Ge Ge4 1 0.75000000 0.37500000 0.50000000 1.0
Ge Ge5 1 0.25000000 0.12500000 0.50000000 1.0
Ge Ge6 1 0.87500000 0.00000000 0.25000000 1.0
Ge Ge7 1 0.00000000 0.75000000 0.62500000 1.0
Ge Ge8 1 0.00000000 0.25000000 0.87500000 1.0
Ge Ge9 1 0.62500000 0.00000000 0.75000000 1.0
Ge Ge10 1 0.25000000 0.87500000 0.00000000 1.0
Ge Ge11 1 0.75000000 0.62500000 0.00000000 1.0
N N12 1 0.72251000 0.77749000 0.22251000 1.0
N N13 1 0.02749000 0.97251000 0.47251000 1.0
N N14 1 0.27749000 0.27749000 0.27749000 1.0
N N15 1 0.22251000 0.72251000 0.77749000 1.0
N N16 1 0.02749000 0.02749000 0.02749000 1.0
N N17 1 0.47251000 0.02749000 0.97251000 1.0
N N18 1 0.97251000 0.47251000 0.02749000 1.0
N N19 1 0.77749000 0.22251000 0.72251000 1.0
N N20 1 0.22251000 0.27749000 0.72251000 1.0
N N21 1 0.52749000 0.47251000 0.97251000 1.0
N N22 1 0.77749000 0.77749000 0.77749000 1.0
N N23 1 0.72251000 0.22251000 0.27749000 1.0
N N24 1 0.52749000 0.52749000 0.52749000 1.0
N N25 1 0.97251000 0.52749000 0.47251000 1.0
N N26 1 0.47251000 0.97251000 0.52749000 1.0
N N27 1 0.27749000 0.72251000 0.22251000 1.0
|
8,982 | 36,026 | mp-1078871 | -3.091884 | 3.3743 | LaGaO3 | 0.038595 | ['Ga', 'La', 'O'] | # generated using pymatgen
data_LaGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52989012
_cell_length_b 5.52989012
_cell_length_c 5.52989052
_cell_angle_alpha 60.78512786
_cell_angle_beta 60.78512786
_cell_angle_gamma 60.78512610
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGaO3
_chemical_formula_sum 'La2 Ga2 O6'
_cell_volume 121.69108631
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74822400 0.74822400 0.74822400 1
La La1 1 0.24822400 0.24822400 0.24822400 1
Ga Ga2 1 0.49639500 0.49639500 0.49639500 1
Ga Ga3 1 0.99639500 0.99639500 0.99639500 1
O O4 1 0.67569600 0.81518000 0.24260400 1
O O5 1 0.24260400 0.67569600 0.81518000 1
O O6 1 0.81518000 0.24260400 0.67569600 1
O O7 1 0.74260400 0.31518000 0.17569600 1
O O8 1 0.17569600 0.74260400 0.31518000 1
O O9 1 0.31518000 0.17569600 0.74260400 1
| 161 | 161 | # generated using pymatgen
data_LaGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59538417
_cell_length_b 5.59538417
_cell_length_c 13.46447927
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGaO3
_chemical_formula_sum 'La6 Ga6 O18'
_cell_volume 365.07325103
_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
La La0 1 0.33333333 0.66666667 0.41489067 1.0
La La1 1 0.33333333 0.66666667 0.91489067 1.0
La La2 1 0.00000000 0.00000000 0.74822400 1.0
La La3 1 0.00000000 0.00000000 0.24822400 1.0
La La4 1 0.66666667 0.33333333 0.08155733 1.0
La La5 1 0.66666667 0.33333333 0.58155733 1.0
Ga Ga6 1 0.33333333 0.66666667 0.16306167 1.0
Ga Ga7 1 0.33333333 0.66666667 0.66306167 1.0
Ga Ga8 1 0.00000000 0.00000000 0.49639500 1.0
Ga Ga9 1 0.00000000 0.00000000 0.99639500 1.0
Ga Ga10 1 0.66666667 0.33333333 0.82972833 1.0
Ga Ga11 1 0.66666667 0.33333333 0.32972833 1.0
O O12 1 0.43120267 0.00188933 0.24449333 1.0
O O13 1 0.99811067 0.42931333 0.24449333 1.0
O O14 1 0.57068667 0.56879733 0.24449333 1.0
O O15 1 0.66477733 0.90213067 0.07782667 1.0
O O16 1 0.09786933 0.76264667 0.07782667 1.0
O O17 1 0.23735333 0.33522267 0.07782667 1.0
O O18 1 0.09786933 0.33522267 0.57782667 1.0
O O19 1 0.66477733 0.76264667 0.57782667 1.0
O O20 1 0.23735333 0.90213067 0.57782667 1.0
O O21 1 0.33144400 0.23546400 0.41116000 1.0
O O22 1 0.76453600 0.09598000 0.41116000 1.0
O O23 1 0.90402000 0.66855600 0.41116000 1.0
O O24 1 0.76453600 0.66855600 0.91116000 1.0
O O25 1 0.33144400 0.09598000 0.91116000 1.0
O O26 1 0.90402000 0.23546400 0.91116000 1.0
O O27 1 0.99811067 0.56879733 0.74449333 1.0
O O28 1 0.43120267 0.42931333 0.74449333 1.0
O O29 1 0.57068667 0.00188933 0.74449333 1.0
|
8,983 | 8,747 | mp-1890 | -0.502089 | 0 | BMo | 0 | ['B', 'Mo'] | # generated using pymatgen
data_BMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81118730
_cell_length_b 8.81118730
_cell_length_c 8.81118730
_cell_angle_alpha 159.52582263
_cell_angle_beta 159.52582263
_cell_angle_gamma 29.11323511
_symmetry_Int_Tables_number 1
_chemical_formula_structural BMo
_chemical_formula_sum 'B4 Mo4'
_cell_volume 83.65175147
_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
B B0 1 0.59475500 0.09475500 0.50000000 1
B B1 1 0.84475500 0.84475500 0.00000000 1
B B2 1 0.15524500 0.15524500 0.00000000 1
B B3 1 0.90524500 0.40524500 0.50000000 1
Mo Mo4 1 0.44701800 0.94701800 0.50000000 1
Mo Mo5 1 0.69701800 0.69701800 0.00000000 1
Mo Mo6 1 0.30298200 0.30298200 0.00000000 1
Mo Mo7 1 0.05298200 0.55298200 0.50000000 1
| 141 | 141 | # generated using pymatgen
data_BMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13188000
_cell_length_b 3.13188000
_cell_length_c 17.05669200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BMo
_chemical_formula_sum 'B8 Mo8'
_cell_volume 167.30350284
_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
B B0 1 0.50000000 0.00000000 0.90524500 1.0
B B1 1 0.50000000 0.50000000 0.65524500 1.0
B B2 1 0.00000000 0.00000000 0.84475500 1.0
B B3 1 0.50000000 0.00000000 0.59475500 1.0
B B4 1 0.00000000 0.50000000 0.40524500 1.0
B B5 1 0.00000000 0.00000000 0.15524500 1.0
B B6 1 0.50000000 0.50000000 0.34475500 1.0
B B7 1 0.00000000 0.50000000 0.09475500 1.0
Mo Mo8 1 0.00000000 0.50000000 0.55298200 1.0
Mo Mo9 1 0.50000000 0.50000000 0.80298200 1.0
Mo Mo10 1 0.00000000 0.00000000 0.69701800 1.0
Mo Mo11 1 0.00000000 0.50000000 0.94701800 1.0
Mo Mo12 1 0.50000000 0.00000000 0.05298200 1.0
Mo Mo13 1 0.00000000 0.00000000 0.30298200 1.0
Mo Mo14 1 0.50000000 0.50000000 0.19701800 1.0
Mo Mo15 1 0.50000000 0.00000000 0.44701800 1.0
|
8,984 | 28,619 | mp-1186197 | -0.064694 | 0 | NaTl3 | 0.015805 | ['Na', 'Tl'] | # generated using pymatgen
data_NaTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32273000
_cell_length_b 7.32273119
_cell_length_c 5.23565800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000367
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTl3
_chemical_formula_sum 'Na2 Tl6'
_cell_volume 243.13528979
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333400 0.66666900 0.75000100 1
Na Na1 1 0.66666700 0.33333300 0.25000100 1
Tl Tl2 1 0.16416200 0.32832300 0.25000100 1
Tl Tl3 1 0.67167600 0.83583700 0.25000100 1
Tl Tl4 1 0.16416200 0.83583700 0.25000100 1
Tl Tl5 1 0.83583800 0.67167800 0.75000100 1
Tl Tl6 1 0.32832300 0.16416200 0.75000100 1
Tl Tl7 1 0.83583800 0.16416200 0.75000100 1
| 194 | 194 | # generated using pymatgen
data_NaTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32273059
_cell_length_b 7.32273059
_cell_length_c 5.23565800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTl3
_chemical_formula_sum 'Na2 Tl6'
_cell_volume 243.13529883
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.33333333 0.66666667 0.75000000 1.0
Na Na1 1 0.66666667 0.33333333 0.25000000 1.0
Tl Tl2 1 0.16416150 0.32832300 0.25000000 1.0
Tl Tl3 1 0.67167700 0.83583850 0.25000000 1.0
Tl Tl4 1 0.16416150 0.83583850 0.25000000 1.0
Tl Tl5 1 0.83583850 0.67167700 0.75000000 1.0
Tl Tl6 1 0.32832300 0.16416150 0.75000000 1.0
Tl Tl7 1 0.83583850 0.16416150 0.75000000 1.0
|
8,985 | 20,839 | mp-545706 | -2.216632 | 0 | Ca3Cu2(BrO2)2 | 0.000699 | ['Br', 'Ca', 'Cu', 'O'] | # generated using pymatgen
data_Ca3Cu2(BrO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.26960226
_cell_length_b 12.26960226
_cell_length_c 12.26960226
_cell_angle_alpha 161.80740200
_cell_angle_beta 161.80740200
_cell_angle_gamma 25.83867432
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Cu2(BrO2)2
_chemical_formula_sum 'Ca3 Cu2 Br2 O4'
_cell_volume 179.99001934
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86742600 0.86742600 0.00000000 1
Ca Ca1 1 0.13257400 0.13257400 0.00000000 1
Ca Ca2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.56576300 0.56576300 0.00000000 1
Cu Cu4 1 0.43423700 0.43423700 0.00000000 1
Br Br5 1 0.69211900 0.69211900 0.00000000 1
Br Br6 1 0.30788100 0.30788100 0.00000000 1
O O7 1 0.56784400 0.06784400 0.50000000 1
O O8 1 0.43215600 0.93215600 0.50000000 1
O O9 1 0.06784400 0.56784400 0.50000000 1
O O10 1 0.93215600 0.43215600 0.50000000 1
| 139 | 139 | # generated using pymatgen
data_Ca3Cu2(BrO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87950800
_cell_length_b 3.87950800
_cell_length_c 23.91801400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Cu2(BrO2)2
_chemical_formula_sum 'Ca6 Cu4 Br4 O8'
_cell_volume 359.98003876
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.63257400 1.0
Ca Ca1 1 0.00000000 0.00000000 0.86742600 1.0
Ca Ca2 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca3 1 0.00000000 0.00000000 0.13257400 1.0
Ca Ca4 1 0.50000000 0.50000000 0.36742600 1.0
Ca Ca5 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.50000000 0.93423700 1.0
Cu Cu7 1 0.00000000 0.00000000 0.56576300 1.0
Cu Cu8 1 0.00000000 0.00000000 0.43423700 1.0
Cu Cu9 1 0.50000000 0.50000000 0.06576300 1.0
Br Br10 1 0.50000000 0.50000000 0.80788100 1.0
Br Br11 1 0.00000000 0.00000000 0.69211900 1.0
Br Br12 1 0.00000000 0.00000000 0.30788100 1.0
Br Br13 1 0.50000000 0.50000000 0.19211900 1.0
O O14 1 0.50000000 0.00000000 0.93215600 1.0
O O15 1 0.00000000 0.50000000 0.56784400 1.0
O O16 1 0.00000000 0.50000000 0.93215600 1.0
O O17 1 0.50000000 0.00000000 0.56784400 1.0
O O18 1 0.00000000 0.50000000 0.43215600 1.0
O O19 1 0.50000000 0.00000000 0.06784400 1.0
O O20 1 0.50000000 0.00000000 0.43215600 1.0
O O21 1 0.00000000 0.50000000 0.06784400 1.0
|
8,986 | 3,316 | mp-3006 | -0.635882 | 1.6807 | P2Pd3S8 | 0 | ['P', 'Pd', 'S'] | # generated using pymatgen
data_P2Pd3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24705188
_cell_length_b 7.24705188
_cell_length_c 7.57877900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999894
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2Pd3S8
_chemical_formula_sum 'P2 Pd3 S8'
_cell_volume 344.70899840
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.66666700 0.33333300 0.68705200 1
P P1 1 0.33333300 0.66666700 0.31294800 1
Pd Pd2 1 0.50000000 0.50000000 0.00000000 1
Pd Pd3 1 0.00000000 0.50000000 0.00000000 1
Pd Pd4 1 0.50000000 0.00000000 0.00000000 1
S S5 1 0.18678100 0.81321900 0.17098700 1
S S6 1 0.33333300 0.66666700 0.56538600 1
S S7 1 0.66666700 0.33333300 0.43461400 1
S S8 1 0.81321900 0.18678100 0.82901300 1
S S9 1 0.81321900 0.62643800 0.82901300 1
S S10 1 0.37356200 0.18678100 0.82901300 1
S S11 1 0.62643800 0.81321900 0.17098700 1
S S12 1 0.18678100 0.37356200 0.17098700 1
| 164 | 164 | # generated using pymatgen
data_P2Pd3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24705188
_cell_length_b 7.24705188
_cell_length_c 7.57877900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2Pd3S8
_chemical_formula_sum 'P2 Pd3 S8'
_cell_volume 344.70899437
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.66666667 0.33333333 0.68705200 1.0
P P1 1 0.33333333 0.66666667 0.31294800 1.0
Pd Pd2 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd3 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd4 1 0.50000000 0.00000000 0.00000000 1.0
S S5 1 0.18678100 0.81321900 0.17098700 1.0
S S6 1 0.33333333 0.66666667 0.56538600 1.0
S S7 1 0.66666667 0.33333333 0.43461400 1.0
S S8 1 0.81321900 0.18678100 0.82901300 1.0
S S9 1 0.81321900 0.62643800 0.82901300 1.0
S S10 1 0.37356200 0.18678100 0.82901300 1.0
S S11 1 0.62643800 0.81321900 0.17098700 1.0
S S12 1 0.18678100 0.37356200 0.17098700 1.0
|
8,987 | 41,215 | mp-1220381 | -0.213756 | 0 | Nb6GaGe | 0.059743 | ['Ga', 'Ge', 'Nb'] | # generated using pymatgen
data_Nb6GaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18528400
_cell_length_b 5.18528400
_cell_length_c 5.18528400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6GaGe
_chemical_formula_sum 'Nb6 Ga1 Ge1'
_cell_volume 139.41761324
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.50000000 0.75493500 1
Nb Nb1 1 0.50000000 0.24506500 0.00000000 1
Nb Nb2 1 0.75493500 0.00000000 0.50000000 1
Nb Nb3 1 0.00000000 0.50000000 0.24506500 1
Nb Nb4 1 0.50000000 0.75493500 0.00000000 1
Nb Nb5 1 0.24506500 0.00000000 0.50000000 1
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1
Ge Ge7 1 0.00000000 0.00000000 0.00000000 1
| 200 | 200 | # generated using pymatgen
data_Nb6GaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18528400
_cell_length_b 5.18528400
_cell_length_c 5.18528400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6GaGe
_chemical_formula_sum 'Nb6 Ga1 Ge1'
_cell_volume 139.41761324
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.50000000 0.75493500 1.0
Nb Nb1 1 0.50000000 0.24506500 0.00000000 1.0
Nb Nb2 1 0.75493500 0.00000000 0.50000000 1.0
Nb Nb3 1 0.00000000 0.50000000 0.24506500 1.0
Nb Nb4 1 0.50000000 0.75493500 0.00000000 1.0
Nb Nb5 1 0.24506500 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge7 1 0.00000000 0.00000000 0.00000000 1.0
|
8,988 | 40,718 | mp-1222940 | -2.798579 | 0 | LaNb2CuClO7 | 0.058492 | ['Cl', 'Cu', 'La', 'Nb', 'O'] | # generated using pymatgen
data_LaNb2CuClO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94335100
_cell_length_b 3.95597800
_cell_length_c 11.82173300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNb2CuClO7
_chemical_formula_sum 'La1 Nb2 Cu1 Cl1 O7'
_cell_volume 184.41678633
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99937800 0.00000000 0.00000000 1
Nb Nb1 1 0.49595100 0.50000000 0.19019400 1
Nb Nb2 1 0.49595100 0.50000000 0.80980600 1
Cu Cu3 1 0.54693200 0.50000000 0.50000000 1
Cl Cl4 1 0.86323400 0.00000000 0.50000000 1
O O5 1 0.99836200 0.50000000 0.15326200 1
O O6 1 0.50024400 0.00000000 0.15315700 1
O O7 1 0.99836200 0.50000000 0.84673800 1
O O8 1 0.50024400 0.00000000 0.84684300 1
O O9 1 0.49848300 0.50000000 0.00000000 1
O O10 1 0.48342900 0.50000000 0.34370300 1
O O11 1 0.48342900 0.50000000 0.65629700 1
| 25 | 25 | # generated using pymatgen
data_LaNb2CuClO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94335100
_cell_length_b 3.95597800
_cell_length_c 11.82173300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNb2CuClO7
_chemical_formula_sum 'La1 Nb2 Cu1 Cl1 O7'
_cell_volume 184.41678633
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99937800 0.00000000 0.00000000 1.0
Nb Nb1 1 0.49595100 0.50000000 0.19019400 1.0
Nb Nb2 1 0.49595100 0.50000000 0.80980600 1.0
Cu Cu3 1 0.54693200 0.50000000 0.50000000 1.0
Cl Cl4 1 0.86323400 0.00000000 0.50000000 1.0
O O5 1 0.99836200 0.50000000 0.15326200 1.0
O O6 1 0.50024400 0.00000000 0.15315700 1.0
O O7 1 0.99836200 0.50000000 0.84673800 1.0
O O8 1 0.50024400 0.00000000 0.84684300 1.0
O O9 1 0.49848300 0.50000000 0.00000000 1.0
O O10 1 0.48342900 0.50000000 0.34370300 1.0
O O11 1 0.48342900 0.50000000 0.65629700 1.0
|
8,989 | 10,960 | mp-867285 | -0.557151 | 0 | LiTb2Ir | 0 | ['Li', 'Tb', 'Ir'] | # generated using pymatgen
data_LiTb2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94778595
_cell_length_b 4.94778595
_cell_length_c 4.94778595
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTb2Ir
_chemical_formula_sum 'Li1 Tb2 Ir1'
_cell_volume 85.64809589
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tb Tb1 1 0.25000000 0.25000000 0.25000000 1
Tb Tb2 1 0.75000000 0.75000000 0.75000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 | # generated using pymatgen
data_LiTb2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99722599
_cell_length_b 6.99722599
_cell_length_c 6.99722599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTb2Ir
_chemical_formula_sum 'Li4 Tb8 Ir4'
_cell_volume 342.59238272
_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
Tb Tb4 1 0.75000000 0.25000000 0.75000000 1.0
Tb Tb5 1 0.75000000 0.25000000 0.25000000 1.0
Tb Tb6 1 0.75000000 0.75000000 0.25000000 1.0
Tb Tb7 1 0.75000000 0.75000000 0.75000000 1.0
Tb Tb8 1 0.25000000 0.25000000 0.25000000 1.0
Tb Tb9 1 0.25000000 0.25000000 0.75000000 1.0
Tb Tb10 1 0.25000000 0.75000000 0.75000000 1.0
Tb Tb11 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir12 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1.0
|
8,990 | 44,186 | mp-1216737 | -0.30678 | 0 | UNiGe | 0.075043 | ['Ge', 'Ni', 'U'] | # generated using pymatgen
data_UNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32923048
_cell_length_b 5.32923048
_cell_length_c 6.66906503
_cell_angle_alpha 53.90120744
_cell_angle_beta 53.90120744
_cell_angle_gamma 46.05195073
_symmetry_Int_Tables_number 1
_chemical_formula_structural UNiGe
_chemical_formula_sum 'U2 Ni2 Ge2'
_cell_volume 104.75972112
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.44898700 0.44898700 0.32572100 1
U U1 1 0.55101300 0.55101300 0.67427900 1
Ni Ni2 1 0.83675200 0.83675200 0.71360200 1
Ni Ni3 1 0.16324800 0.16324800 0.28639800 1
Ge Ge4 1 0.16421200 0.16421200 0.89950000 1
Ge Ge5 1 0.83578800 0.83578800 0.10050000 1
| 12 | 12 | # generated using pymatgen
data_UNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.80927599
_cell_length_b 4.16904000
_cell_length_c 6.66906503
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.80556669
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UNiGe
_chemical_formula_sum 'U4 Ni4 Ge4'
_cell_volume 209.51944196
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.44898700 0.00000000 0.67427900 1.0
U U1 1 0.55101300 0.00000000 0.32572100 1.0
U U2 1 0.94898700 0.50000000 0.67427900 1.0
U U3 1 0.05101300 0.50000000 0.32572100 1.0
Ni Ni4 1 0.33675200 0.50000000 0.28639800 1.0
Ni Ni5 1 0.66324800 0.50000000 0.71360200 1.0
Ni Ni6 1 0.83675200 0.00000000 0.28639800 1.0
Ni Ni7 1 0.16324800 0.00000000 0.71360200 1.0
Ge Ge8 1 0.16421200 0.00000000 0.10050000 1.0
Ge Ge9 1 0.83578800 0.00000000 0.89950000 1.0
Ge Ge10 1 0.66421200 0.50000000 0.10050000 1.0
Ge Ge11 1 0.33578800 0.50000000 0.89950000 1.0
|
8,991 | 24,947 | mp-865900 | 0.007065 | 0 | Ti3Tl | 0.007065 | ['Ti', 'Tl'] | # generated using pymatgen
data_Ti3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28531411
_cell_length_b 5.28531411
_cell_length_c 5.28531411
_cell_angle_alpha 134.59733607
_cell_angle_beta 134.59733607
_cell_angle_gamma 66.15649624
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Tl
_chemical_formula_sum 'Ti3 Tl1'
_cell_volume 73.70373244
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Ti Ti1 1 0.25000000 0.75000000 0.50000000 1
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
| 139 | 139 | # generated using pymatgen
data_Ti3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07949600
_cell_length_b 4.07949600
_cell_length_c 8.85740400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Tl
_chemical_formula_sum 'Ti6 Tl2'
_cell_volume 147.40746511
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.75000000 1.0
Ti Ti1 1 0.00000000 0.50000000 0.75000000 1.0
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti3 1 0.00000000 0.50000000 0.25000000 1.0
Ti Ti4 1 0.50000000 0.00000000 0.25000000 1.0
Ti Ti5 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl6 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl7 1 0.50000000 0.50000000 0.50000000 1.0
|
8,992 | 17,773 | mp-20662 | -0.281012 | 0 | Sn4Pt | 0 | ['Sn', 'Pt'] | # generated using pymatgen
data_Sn4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64754194
_cell_length_b 6.64754194
_cell_length_c 6.51897600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.12551614
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn4Pt
_chemical_formula_sum 'Sn8 Pt2'
_cell_volume 246.60056885
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.54088300 0.79168900 0.16662600 1
Sn Sn1 1 0.45911700 0.20831100 0.16662600 1
Sn Sn2 1 0.29168900 0.04088300 0.66662600 1
Sn Sn3 1 0.70831100 0.95911700 0.66662600 1
Sn Sn4 1 0.04088300 0.29168900 0.33337400 1
Sn Sn5 1 0.95911700 0.70831100 0.33337400 1
Sn Sn6 1 0.20831100 0.45911700 0.83337400 1
Sn Sn7 1 0.79168900 0.54088300 0.83337400 1
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1
Pt Pt9 1 0.50000000 0.50000000 0.50000000 1
| 68 | 68 | # generated using pymatgen
data_Sn4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53413400
_cell_length_b 11.57861599
_cell_length_c 6.51897600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn4Pt
_chemical_formula_sum 'Sn16 Pt4'
_cell_volume 493.20113705
_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
Sn Sn0 1 0.66628600 0.12540300 0.16662600 1.0
Sn Sn1 1 0.83371400 0.37459700 0.16662600 1.0
Sn Sn2 1 0.66628600 0.37459700 0.66662600 1.0
Sn Sn3 1 0.83371400 0.12540300 0.66662600 1.0
Sn Sn4 1 0.16628600 0.12540300 0.33337400 1.0
Sn Sn5 1 0.33371400 0.37459700 0.33337400 1.0
Sn Sn6 1 0.33371400 0.12540300 0.83337400 1.0
Sn Sn7 1 0.16628600 0.37459700 0.83337400 1.0
Sn Sn8 1 0.16628600 0.62540300 0.16662600 1.0
Sn Sn9 1 0.33371400 0.87459700 0.16662600 1.0
Sn Sn10 1 0.16628600 0.87459700 0.66662600 1.0
Sn Sn11 1 0.33371400 0.62540300 0.66662600 1.0
Sn Sn12 1 0.66628600 0.62540300 0.33337400 1.0
Sn Sn13 1 0.83371400 0.87459700 0.33337400 1.0
Sn Sn14 1 0.83371400 0.62540300 0.83337400 1.0
Sn Sn15 1 0.66628600 0.87459700 0.83337400 1.0
Pt Pt16 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt17 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt18 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt19 1 0.00000000 0.50000000 0.50000000 1.0
|
8,993 | 24,134 | mp-1185398 | -0.321794 | 0 | LiPm2Pb | 0.00643 | ['Li', 'Pb', 'Pm'] | # generated using pymatgen
data_LiPm2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40863290
_cell_length_b 5.40863290
_cell_length_c 5.40863290
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPm2Pb
_chemical_formula_sum 'Li1 Pm2 Pb1'
_cell_volume 111.87872767
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Pm Pm1 1 0.25000000 0.25000000 0.25000000 1
Pm Pm2 1 0.75000000 0.75000000 0.75000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 | # generated using pymatgen
data_LiPm2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64896200
_cell_length_b 7.64896200
_cell_length_c 7.64896200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPm2Pb
_chemical_formula_sum 'Li4 Pm8 Pb4'
_cell_volume 447.51491085
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Pm Pm4 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm5 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm6 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm7 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm8 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm9 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm10 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm11 1 0.25000000 0.75000000 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
|
8,994 | 30,878 | mp-646420 | -0.670371 | 0 | Nd2InRh2 | 0.020268 | ['In', 'Nd', 'Rh'] | # generated using pymatgen
data_Nd2InRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58675400
_cell_length_b 7.58675400
_cell_length_c 4.00338700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2InRh2
_chemical_formula_sum 'Nd4 In2 Rh4'
_cell_volume 230.43029680
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67300500 0.17300500 0.50000000 1
Nd Nd1 1 0.32699500 0.82699500 0.50000000 1
Nd Nd2 1 0.82699500 0.67300500 0.50000000 1
Nd Nd3 1 0.17300500 0.32699500 0.50000000 1
In In4 1 0.50000000 0.50000000 0.00000000 1
In In5 1 0.00000000 0.00000000 0.00000000 1
Rh Rh6 1 0.36986200 0.13013800 0.00000000 1
Rh Rh7 1 0.13013800 0.63013800 0.00000000 1
Rh Rh8 1 0.86986200 0.36986200 0.00000000 1
Rh Rh9 1 0.63013800 0.86986200 0.00000000 1
| 127 | 127 | # generated using pymatgen
data_Nd2InRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58675400
_cell_length_b 7.58675400
_cell_length_c 4.00338700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2InRh2
_chemical_formula_sum 'Nd4 In2 Rh4'
_cell_volume 230.43029680
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17300500 0.67300500 0.50000000 1.0
Nd Nd1 1 0.82699500 0.32699500 0.50000000 1.0
Nd Nd2 1 0.67300500 0.82699500 0.50000000 1.0
Nd Nd3 1 0.32699500 0.17300500 0.50000000 1.0
In In4 1 0.50000000 0.50000000 0.00000000 1.0
In In5 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh6 1 0.13013800 0.36986200 0.00000000 1.0
Rh Rh7 1 0.63013800 0.13013800 0.00000000 1.0
Rh Rh8 1 0.36986200 0.86986200 0.00000000 1.0
Rh Rh9 1 0.86986200 0.63013800 0.00000000 1.0
|
8,995 | 9,981 | mp-972187 | -1.13405 | 0 | ZrSiPt | 0 | ['Pt', 'Si', 'Zr'] | # generated using pymatgen
data_ZrSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93229300
_cell_length_b 6.66535000
_cell_length_c 7.62328400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSiPt
_chemical_formula_sum 'Zr4 Si4 Pt4'
_cell_volume 199.80710570
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.25000000 0.97493100 0.17778800 1
Zr Zr1 1 0.25000000 0.47493100 0.32221200 1
Zr Zr2 1 0.75000000 0.52506900 0.67778800 1
Zr Zr3 1 0.75000000 0.02506900 0.82221200 1
Si Si4 1 0.75000000 0.26378400 0.12197400 1
Si Si5 1 0.75000000 0.76378400 0.37802600 1
Si Si6 1 0.25000000 0.23621600 0.62197400 1
Si Si7 1 0.25000000 0.73621600 0.87802600 1
Pt Pt8 1 0.75000000 0.64590500 0.06409000 1
Pt Pt9 1 0.75000000 0.14590500 0.43591000 1
Pt Pt10 1 0.25000000 0.85409500 0.56409000 1
Pt Pt11 1 0.25000000 0.35409500 0.93591000 1
| 62 | 62 | # generated using pymatgen
data_ZrSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93229300
_cell_length_b 6.66535000
_cell_length_c 7.62328400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSiPt
_chemical_formula_sum 'Zr4 Si4 Pt4'
_cell_volume 199.80710570
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.25000000 0.97493100 0.82221200 1.0
Zr Zr1 1 0.25000000 0.47493100 0.67778800 1.0
Zr Zr2 1 0.75000000 0.52506900 0.32221200 1.0
Zr Zr3 1 0.75000000 0.02506900 0.17778800 1.0
Si Si4 1 0.75000000 0.26378400 0.87802600 1.0
Si Si5 1 0.75000000 0.76378400 0.62197400 1.0
Si Si6 1 0.25000000 0.23621600 0.37802600 1.0
Si Si7 1 0.25000000 0.73621600 0.12197400 1.0
Pt Pt8 1 0.75000000 0.64590500 0.93591000 1.0
Pt Pt9 1 0.75000000 0.14590500 0.56409000 1.0
Pt Pt10 1 0.25000000 0.85409500 0.43591000 1.0
Pt Pt11 1 0.25000000 0.35409500 0.06409000 1.0
|
8,996 | 23,531 | mp-1080573 | -0.702901 | 0 | V3PC | 0.005308 | ['C', 'P', 'V'] | # generated using pymatgen
data_V3PC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09858126
_cell_length_b 5.09858126
_cell_length_c 7.54820000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.48176733
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3PC
_chemical_formula_sum 'V6 P2 C2'
_cell_volume 113.99605240
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63432700 0.36567300 0.44530400 1
V V1 1 0.36567300 0.63432700 0.55469600 1
V V2 1 0.63432700 0.36567300 0.05469600 1
V V3 1 0.36567300 0.63432700 0.94530400 1
V V4 1 0.93585200 0.06414800 0.25000000 1
V V5 1 0.06414800 0.93585200 0.75000000 1
P P6 1 0.25240800 0.74759200 0.25000000 1
P P7 1 0.74759200 0.25240800 0.75000000 1
C C8 1 0.00000000 0.00000000 0.50000000 1
C C9 1 0.00000000 0.00000000 0.00000000 1
| 63 | 63 | # generated using pymatgen
data_V3PC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11029600
_cell_length_b 9.71124000
_cell_length_c 7.54820000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3PC
_chemical_formula_sum 'V12 P4 C4'
_cell_volume 227.99210464
_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 0.00000000 0.36567300 0.94530400 1.0
V V1 1 0.50000000 0.13432700 0.05469600 1.0
V V2 1 0.00000000 0.36567300 0.55469600 1.0
V V3 1 0.50000000 0.13432700 0.44530400 1.0
V V4 1 0.00000000 0.06414800 0.75000000 1.0
V V5 1 0.50000000 0.43585200 0.25000000 1.0
V V6 1 0.50000000 0.86567300 0.94530400 1.0
V V7 1 0.00000000 0.63432700 0.05469600 1.0
V V8 1 0.50000000 0.86567300 0.55469600 1.0
V V9 1 0.00000000 0.63432700 0.44530400 1.0
V V10 1 0.50000000 0.56414800 0.75000000 1.0
V V11 1 0.00000000 0.93585200 0.25000000 1.0
P P12 1 0.50000000 0.24759200 0.75000000 1.0
P P13 1 0.00000000 0.25240800 0.25000000 1.0
P P14 1 0.00000000 0.74759200 0.75000000 1.0
P P15 1 0.50000000 0.75240800 0.25000000 1.0
C C16 1 0.00000000 0.00000000 0.00000000 1.0
C C17 1 0.00000000 0.00000000 0.50000000 1.0
C C18 1 0.50000000 0.50000000 0.00000000 1.0
C C19 1 0.50000000 0.50000000 0.50000000 1.0
|
8,997 | 15,631 | mp-1205334 | -0.957113 | 1.6777 | MgCu2SiS4 | 0 | ['Cu', 'Mg', 'S', 'Si'] | # generated using pymatgen
data_MgCu2SiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20401600
_cell_length_b 6.45778100
_cell_length_c 7.56673400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCu2SiS4
_chemical_formula_sum 'Mg2 Cu4 Si2 S8'
_cell_volume 303.15496763
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99711700 0.65456000 0.50000000 1
Mg Mg1 1 0.49711700 0.34544000 0.00000000 1
Cu Cu2 1 0.00676700 0.17731200 0.24762100 1
Cu Cu3 1 0.00676700 0.17731200 0.75237900 1
Cu Cu4 1 0.50676700 0.82268800 0.25237900 1
Cu Cu5 1 0.50676700 0.82268800 0.74762100 1
Si Si6 1 0.49885600 0.32213200 0.50000000 1
Si Si7 1 0.99885600 0.67786800 0.00000000 1
S S8 1 0.37682000 0.16163000 0.27078800 1
S S9 1 0.37682000 0.16163000 0.72921200 1
S S10 1 0.87682000 0.83837000 0.22921200 1
S S11 1 0.87682000 0.83837000 0.77078800 1
S S12 1 0.84623000 0.30584400 0.50000000 1
S S13 1 0.34623000 0.69415600 0.00000000 1
S S14 1 0.39552300 0.64067600 0.50000000 1
S S15 1 0.89552300 0.35932400 0.00000000 1
| 31 | 31 | # generated using pymatgen
data_MgCu2SiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20401600
_cell_length_b 6.45778100
_cell_length_c 7.56673400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCu2SiS4
_chemical_formula_sum 'Mg2 Cu4 Si2 S8'
_cell_volume 303.15496763
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99711700 0.65456000 0.50000000 1.0
Mg Mg1 1 0.49711700 0.34544000 0.00000000 1.0
Cu Cu2 1 0.00676700 0.17731200 0.75237900 1.0
Cu Cu3 1 0.00676700 0.17731200 0.24762100 1.0
Cu Cu4 1 0.50676700 0.82268800 0.74762100 1.0
Cu Cu5 1 0.50676700 0.82268800 0.25237900 1.0
Si Si6 1 0.49885600 0.32213200 0.50000000 1.0
Si Si7 1 0.99885600 0.67786800 0.00000000 1.0
S S8 1 0.37682000 0.16163000 0.72921200 1.0
S S9 1 0.37682000 0.16163000 0.27078800 1.0
S S10 1 0.87682000 0.83837000 0.77078800 1.0
S S11 1 0.87682000 0.83837000 0.22921200 1.0
S S12 1 0.84623000 0.30584400 0.50000000 1.0
S S13 1 0.34623000 0.69415600 0.00000000 1.0
S S14 1 0.39552300 0.64067600 0.50000000 1.0
S S15 1 0.89552300 0.35932400 0.00000000 1.0
|
8,998 | 23,012 | mp-1025033 | -0.178953 | 0 | LuInCo4 | 0.004512 | ['Co', 'In', 'Lu'] | # generated using pymatgen
data_LuInCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95942917
_cell_length_b 4.95942917
_cell_length_c 4.95942917
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuInCo4
_chemical_formula_sum 'Lu1 In1 Co4'
_cell_volume 86.25416586
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.25000000 0.25000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.62523800 0.62523800 0.62523800 1
Co Co3 1 0.62523800 0.62523800 0.12428500 1
Co Co4 1 0.62523800 0.12428500 0.62523800 1
Co Co5 1 0.12428500 0.62523800 0.62523800 1
| 216 | 216 | # generated using pymatgen
data_LuInCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01369199
_cell_length_b 7.01369199
_cell_length_c 7.01369199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuInCo4
_chemical_formula_sum 'Lu4 In4 Co16'
_cell_volume 345.01666255
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu1 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu2 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu3 1 0.25000000 0.75000000 0.25000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Co Co8 1 0.62523800 0.87476200 0.12523800 1.0
Co Co9 1 0.62523800 0.12523800 0.87476200 1.0
Co Co10 1 0.87476200 0.87476200 0.37476200 1.0
Co Co11 1 0.87476200 0.12523800 0.62523800 1.0
Co Co12 1 0.62523800 0.37476200 0.62523800 1.0
Co Co13 1 0.62523800 0.62523800 0.37476200 1.0
Co Co14 1 0.87476200 0.37476200 0.87476200 1.0
Co Co15 1 0.87476200 0.62523800 0.12523800 1.0
Co Co16 1 0.12523800 0.87476200 0.62523800 1.0
Co Co17 1 0.12523800 0.12523800 0.37476200 1.0
Co Co18 1 0.37476200 0.87476200 0.87476200 1.0
Co Co19 1 0.37476200 0.12523800 0.12523800 1.0
Co Co20 1 0.12523800 0.37476200 0.12523800 1.0
Co Co21 1 0.12523800 0.62523800 0.87476200 1.0
Co Co22 1 0.37476200 0.37476200 0.37476200 1.0
Co Co23 1 0.37476200 0.62523800 0.62523800 1.0
|
8,999 | 14,029 | mp-1068941 | -1.101405 | 1.2135 | K2PdS2 | 0 | ['K', 'Pd', 'S'] | # generated using pymatgen
data_K2PdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24340369
_cell_length_b 6.24340369
_cell_length_c 6.24340369
_cell_angle_alpha 145.80196738
_cell_angle_beta 109.75130994
_cell_angle_gamma 80.50055164
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PdS2
_chemical_formula_sum 'K2 Pd1 S2'
_cell_volume 125.68869660
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69213000 0.19213000 0.50000000 1
K K1 1 0.30787000 0.80787000 0.50000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
S S3 1 0.21522400 0.50000000 0.71522400 1
S S4 1 0.78477600 0.50000000 0.28477600 1
| 71 | 71 | # generated using pymatgen
data_K2PdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67142000
_cell_length_b 7.18432000
_cell_length_c 9.53029800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PdS2
_chemical_formula_sum 'K4 Pd2 S4'
_cell_volume 251.37739293
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.00000000 0.30787000 1.0
K K1 1 0.50000000 0.00000000 0.69213000 1.0
K K2 1 0.00000000 0.50000000 0.80787000 1.0
K K3 1 0.00000000 0.50000000 0.19213000 1.0
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd5 1 0.50000000 0.50000000 0.50000000 1.0
S S6 1 0.00000000 0.28477600 0.50000000 1.0
S S7 1 0.00000000 0.71522400 0.50000000 1.0
S S8 1 0.50000000 0.78477600 0.00000000 1.0
S S9 1 0.50000000 0.21522400 0.00000000 1.0
|
9,000 | 9,610 | mp-1186434 | -0.437264 | 0 | Pm2CdGa | 0 | ['Cd', 'Ga', 'Pm'] | # generated using pymatgen
data_Pm2CdGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31276478
_cell_length_b 5.31276478
_cell_length_c 5.31276478
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2CdGa
_chemical_formula_sum 'Pm2 Cd1 Ga1'
_cell_volume 106.03439571
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 | # generated using pymatgen
data_Pm2CdGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51338401
_cell_length_b 7.51338401
_cell_length_c 7.51338401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2CdGa
_chemical_formula_sum 'Pm8 Cd4 Ga4'
_cell_volume 424.13758380
_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
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.50000000 0.00000000 1.0
|
9,001 | 9,018 | mp-10558 | -1.494966 | 0 | La3(NbN3)2 | 0 | ['La', 'N', 'Nb'] | # generated using pymatgen
data_La3(NbN3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.48422515
_cell_length_b 10.48422515
_cell_length_c 10.48422515
_cell_angle_alpha 157.42042455
_cell_angle_beta 157.42042455
_cell_angle_gamma 32.14607683
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3(NbN3)2
_chemical_formula_sum 'La3 Nb2 N6'
_cell_volume 169.76565109
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
La La1 1 0.82010000 0.82010000 0.00000000 1
La La2 1 0.17990000 0.17990000 0.00000000 1
Nb Nb3 1 0.39861500 0.39861500 0.00000000 1
Nb Nb4 1 0.60138500 0.60138500 0.00000000 1
N N5 1 0.08446900 0.58446900 0.50000000 1
N N6 1 0.58446900 0.08446900 0.50000000 1
N N7 1 0.91553100 0.41553100 0.50000000 1
N N8 1 0.41553100 0.91553100 0.50000000 1
N N9 1 0.69879900 0.69879900 0.00000000 1
N N10 1 0.30120100 0.30120100 0.00000000 1
| 139 | 139 | # generated using pymatgen
data_La3(NbN3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10502200
_cell_length_b 4.10502200
_cell_length_c 20.14878400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3(NbN3)2
_chemical_formula_sum 'La6 Nb4 N12'
_cell_volume 339.53130239
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67990000 1.0
La La2 1 0.00000000 0.00000000 0.82010000 1.0
La La3 1 0.50000000 0.50000000 0.50000000 1.0
La La4 1 0.00000000 0.00000000 0.17990000 1.0
La La5 1 0.50000000 0.50000000 0.32010000 1.0
Nb Nb6 1 0.00000000 0.00000000 0.60138500 1.0
Nb Nb7 1 0.50000000 0.50000000 0.89861500 1.0
Nb Nb8 1 0.50000000 0.50000000 0.10138500 1.0
Nb Nb9 1 0.00000000 0.00000000 0.39861500 1.0
N N10 1 0.00000000 0.50000000 0.91553100 1.0
N N11 1 0.50000000 0.00000000 0.91553100 1.0
N N12 1 0.50000000 0.00000000 0.58446900 1.0
N N13 1 0.00000000 0.50000000 0.58446900 1.0
N N14 1 0.50000000 0.50000000 0.80120100 1.0
N N15 1 0.00000000 0.00000000 0.69879900 1.0
N N16 1 0.50000000 0.00000000 0.41553100 1.0
N N17 1 0.00000000 0.50000000 0.41553100 1.0
N N18 1 0.00000000 0.50000000 0.08446900 1.0
N N19 1 0.50000000 0.00000000 0.08446900 1.0
N N20 1 0.00000000 0.00000000 0.30120100 1.0
N N21 1 0.50000000 0.50000000 0.19879900 1.0
|
9,002 | 1,442 | mp-8013 | -2.442386 | 1.1656 | KRuF6 | 0 | ['K', 'Ru', 'F'] | # generated using pymatgen
data_KRuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12404981
_cell_length_b 5.12404981
_cell_length_c 5.12405036
_cell_angle_alpha 97.87424599
_cell_angle_beta 97.87424599
_cell_angle_gamma 97.87424569
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRuF6
_chemical_formula_sum 'K1 Ru1 F6'
_cell_volume 130.33738399
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ru Ru1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.26314800 0.26314800 0.91991800 1
F F3 1 0.91991800 0.26314800 0.26314800 1
F F4 1 0.08008200 0.73685200 0.73685200 1
F F5 1 0.73685200 0.73685200 0.08008200 1
F F6 1 0.73685200 0.08008200 0.73685200 1
F F7 1 0.26314800 0.91991800 0.26314800 1
| 166 | 166 | # generated using pymatgen
data_KRuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72695622
_cell_length_b 7.72695622
_cell_length_c 7.56210516
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRuF6
_chemical_formula_sum 'K3 Ru3 F18'
_cell_volume 391.01214515
_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
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru4 1 0.66666667 0.33333333 0.33333333 1.0
Ru Ru5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.78107667 0.56215333 0.48207133 1.0
F F7 1 0.43784667 0.21892333 0.48207133 1.0
F F8 1 0.56215333 0.78107667 0.51792867 1.0
F F9 1 0.21892333 0.43784667 0.51792867 1.0
F F10 1 0.21892333 0.78107667 0.51792867 1.0
F F11 1 0.78107667 0.21892333 0.48207133 1.0
F F12 1 0.44774333 0.89548667 0.81540467 1.0
F F13 1 0.10451333 0.55225667 0.81540467 1.0
F F14 1 0.22882000 0.11441000 0.85126200 1.0
F F15 1 0.88559000 0.77118000 0.85126200 1.0
F F16 1 0.88559000 0.11441000 0.85126200 1.0
F F17 1 0.44774333 0.55225667 0.81540467 1.0
F F18 1 0.11441000 0.22882000 0.14873800 1.0
F F19 1 0.77118000 0.88559000 0.14873800 1.0
F F20 1 0.89548667 0.44774333 0.18459533 1.0
F F21 1 0.55225667 0.10451333 0.18459533 1.0
F F22 1 0.55225667 0.44774333 0.18459533 1.0
F F23 1 0.11441000 0.88559000 0.14873800 1.0
|
9,003 | 2,624 | mp-1190231 | -0.554664 | 0 | Lu4Ga12Pd | 0 | ['Ga', 'Lu', 'Pd'] | # generated using pymatgen
data_Lu4Ga12Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41837188
_cell_length_b 7.41837188
_cell_length_c 7.41837188
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu4Ga12Pd
_chemical_formula_sum 'Lu4 Ga12 Pd1'
_cell_volume 314.27071262
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.50000000 1
Lu Lu1 1 0.00000000 0.50000000 0.00000000 1
Lu Lu2 1 0.50000000 0.00000000 0.00000000 1
Lu Lu3 1 0.50000000 0.50000000 0.50000000 1
Ga Ga4 1 0.75000000 0.25000000 0.50000000 1
Ga Ga5 1 0.75000000 0.50000000 0.25000000 1
Ga Ga6 1 0.50000000 0.25000000 0.75000000 1
Ga Ga7 1 0.25000000 0.50000000 0.75000000 1
Ga Ga8 1 0.25000000 0.75000000 0.50000000 1
Ga Ga9 1 0.50000000 0.75000000 0.25000000 1
Ga Ga10 1 0.70432200 0.70432200 0.00000000 1
Ga Ga11 1 0.29567800 0.00000000 0.29567800 1
Ga Ga12 1 0.00000000 0.29567800 0.29567800 1
Ga Ga13 1 0.29567800 0.29567800 0.00000000 1
Ga Ga14 1 0.70432200 0.00000000 0.70432200 1
Ga Ga15 1 0.00000000 0.70432200 0.70432200 1
Pd Pd16 1 0.00000000 0.00000000 0.00000000 1
| 229 | 229 | # generated using pymatgen
data_Lu4Ga12Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56599800
_cell_length_b 8.56599800
_cell_length_c 8.56599800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu4Ga12Pd
_chemical_formula_sum 'Lu8 Ga24 Pd2'
_cell_volume 628.54142616
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu1 1 0.75000000 0.25000000 0.75000000 1.0
Lu Lu2 1 0.25000000 0.75000000 0.75000000 1.0
Lu Lu3 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu4 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu5 1 0.25000000 0.75000000 0.25000000 1.0
Lu Lu6 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu7 1 0.75000000 0.75000000 0.25000000 1.0
Ga Ga8 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga9 1 0.25000000 0.00000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.25000000 0.00000000 1.0
Ga Ga11 1 0.25000000 0.50000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga13 1 0.00000000 0.25000000 0.50000000 1.0
Ga Ga14 1 0.00000000 0.00000000 0.29567800 1.0
Ga Ga15 1 0.29567800 0.00000000 0.00000000 1.0
Ga Ga16 1 0.00000000 0.29567800 0.00000000 1.0
Ga Ga17 1 0.00000000 0.00000000 0.70432200 1.0
Ga Ga18 1 0.70432200 0.00000000 0.00000000 1.0
Ga Ga19 1 0.00000000 0.70432200 0.00000000 1.0
Ga Ga20 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga21 1 0.75000000 0.50000000 0.00000000 1.0
Ga Ga22 1 0.00000000 0.75000000 0.50000000 1.0
Ga Ga23 1 0.75000000 0.00000000 0.50000000 1.0
Ga Ga24 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga25 1 0.50000000 0.75000000 0.00000000 1.0
Ga Ga26 1 0.50000000 0.50000000 0.79567800 1.0
Ga Ga27 1 0.79567800 0.50000000 0.50000000 1.0
Ga Ga28 1 0.50000000 0.79567800 0.50000000 1.0
Ga Ga29 1 0.50000000 0.50000000 0.20432200 1.0
Ga Ga30 1 0.20432200 0.50000000 0.50000000 1.0
Ga Ga31 1 0.50000000 0.20432200 0.50000000 1.0
Pd Pd32 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd33 1 0.50000000 0.50000000 0.50000000 1.0
|
9,004 | 12,394 | mp-690794 | -0.745242 | 1.8444 | Sr2HN | 0 | ['Sr', 'H', 'N'] | # generated using pymatgen
data_Sr2HN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71813875
_cell_length_b 6.71813875
_cell_length_c 6.71813921
_cell_angle_alpha 33.08666828
_cell_angle_beta 33.08666828
_cell_angle_gamma 33.08667201
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HN
_chemical_formula_sum 'Sr2 H1 N1'
_cell_volume 80.42541128
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.76143300 0.76143300 0.76143300 1
Sr Sr1 1 0.23856700 0.23856700 0.23856700 1
H H2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.50000000 0.50000000 0.50000000 1
| 166 | 166 | # generated using pymatgen
data_Sr2HN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82585186
_cell_length_b 3.82585186
_cell_length_c 19.03389310
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HN
_chemical_formula_sum 'Sr6 H3 N3'
_cell_volume 241.27624038
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.66666667 0.33333333 0.09476633 1.0
Sr Sr1 1 0.00000000 0.00000000 0.23856700 1.0
Sr Sr2 1 0.33333333 0.66666667 0.42809967 1.0
Sr Sr3 1 0.66666667 0.33333333 0.57190033 1.0
Sr Sr4 1 0.00000000 0.00000000 0.76143300 1.0
Sr Sr5 1 0.33333333 0.66666667 0.90523367 1.0
H H6 1 0.00000000 0.00000000 0.00000000 1.0
H H7 1 0.66666667 0.33333333 0.33333333 1.0
H H8 1 0.33333333 0.66666667 0.66666667 1.0
N N9 1 0.33333333 0.66666667 0.16666667 1.0
N N10 1 1.00000000 1.00000000 0.50000000 1.0
N N11 1 0.66666667 0.33333333 0.83333333 1.0
|
9,005 | 20,355 | mp-568672 | -0.788001 | 0 | YbGeIr | 0 | ['Ge', 'Ir', 'Yb'] | # generated using pymatgen
data_YbGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32832100
_cell_length_b 7.18061500
_cell_length_c 7.25167200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGeIr
_chemical_formula_sum 'Yb4 Ge4 Ir4'
_cell_volume 225.38201433
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.00298000 0.31803100 1
Yb Yb1 1 0.75000000 0.49702000 0.81803100 1
Yb Yb2 1 0.75000000 0.99702000 0.68196900 1
Yb Yb3 1 0.25000000 0.50298000 0.18196900 1
Ge Ge4 1 0.75000000 0.30131400 0.38874400 1
Ge Ge5 1 0.25000000 0.19868600 0.88874400 1
Ge Ge6 1 0.75000000 0.80131400 0.11125600 1
Ge Ge7 1 0.25000000 0.69868600 0.61125600 1
Ir Ir8 1 0.25000000 0.34785900 0.56892000 1
Ir Ir9 1 0.25000000 0.84785900 0.93108000 1
Ir Ir10 1 0.75000000 0.15214100 0.06892000 1
Ir Ir11 1 0.75000000 0.65214100 0.43108000 1
| 62 | 62 | # generated using pymatgen
data_YbGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32832100
_cell_length_b 7.18061500
_cell_length_c 7.25167200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGeIr
_chemical_formula_sum 'Yb4 Ge4 Ir4'
_cell_volume 225.38201433
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.00298000 0.68196900 1.0
Yb Yb1 1 0.75000000 0.49702000 0.18196900 1.0
Yb Yb2 1 0.75000000 0.99702000 0.31803100 1.0
Yb Yb3 1 0.25000000 0.50298000 0.81803100 1.0
Ge Ge4 1 0.75000000 0.30131400 0.61125600 1.0
Ge Ge5 1 0.25000000 0.19868600 0.11125600 1.0
Ge Ge6 1 0.75000000 0.80131400 0.88874400 1.0
Ge Ge7 1 0.25000000 0.69868600 0.38874400 1.0
Ir Ir8 1 0.25000000 0.34785900 0.43108000 1.0
Ir Ir9 1 0.25000000 0.84785900 0.06892000 1.0
Ir Ir10 1 0.75000000 0.15214100 0.93108000 1.0
Ir Ir11 1 0.75000000 0.65214100 0.56892000 1.0
|
9,006 | 42,664 | mp-1209259 | -2.576553 | 4.7232 | RbPr(WO4)2 | 0.066871 | ['O', 'Pr', 'Rb', 'W'] | # generated using pymatgen
data_RbPr(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23280931
_cell_length_b 6.23280931
_cell_length_c 8.65947000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999267
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPr(WO4)2
_chemical_formula_sum 'Rb1 Pr1 W2 O8'
_cell_volume 291.33298310
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Pr Pr1 1 0.00000000 0.00000000 0.50000000 1
W W2 1 0.66666700 0.33333300 0.73755000 1
W W3 1 0.33333300 0.66666700 0.26245000 1
O O4 1 0.82753100 0.65506200 0.67089800 1
O O5 1 0.17246900 0.34493800 0.32910200 1
O O6 1 0.82753100 0.17246900 0.67089800 1
O O7 1 0.17246900 0.82753100 0.32910200 1
O O8 1 0.34493800 0.17246900 0.67089800 1
O O9 1 0.65506200 0.82753100 0.32910200 1
O O10 1 0.66666700 0.33333300 0.94212600 1
O O11 1 0.33333300 0.66666700 0.05787400 1
| 164 | 164 | # generated using pymatgen
data_RbPr(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23280931
_cell_length_b 6.23280931
_cell_length_c 8.65947000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPr(WO4)2
_chemical_formula_sum 'Rb1 Pr1 W2 O8'
_cell_volume 291.33296161
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.00000000 0.50000000 1.0
W W2 1 0.66666667 0.33333333 0.73755000 1.0
W W3 1 0.33333333 0.66666667 0.26245000 1.0
O O4 1 0.82753100 0.65506200 0.67089800 1.0
O O5 1 0.17246900 0.34493800 0.32910200 1.0
O O6 1 0.82753100 0.17246900 0.67089800 1.0
O O7 1 0.17246900 0.82753100 0.32910200 1.0
O O8 1 0.34493800 0.17246900 0.67089800 1.0
O O9 1 0.65506200 0.82753100 0.32910200 1.0
O O10 1 0.66666667 0.33333333 0.94212600 1.0
O O11 1 0.33333333 0.66666667 0.05787400 1.0
|
9,007 | 16,972 | mp-867161 | -0.131632 | 0 | LiIn3 | 0 | ['In', 'Li'] | # generated using pymatgen
data_LiIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59252500
_cell_length_b 4.59252500
_cell_length_c 4.59252500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn3
_chemical_formula_sum 'Li1 In3'
_cell_volume 96.86225767
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.50000000 0.00000000 0.00000000 1
In In2 1 0.00000000 0.50000000 0.00000000 1
In In3 1 0.00000000 0.00000000 0.50000000 1
| 221 | 221 | # generated using pymatgen
data_LiIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59252500
_cell_length_b 4.59252500
_cell_length_c 4.59252500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn3
_chemical_formula_sum 'Li1 In3'
_cell_volume 96.86225767
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1.0
In In1 1 0.50000000 0.00000000 0.00000000 1.0
In In2 1 0.00000000 0.50000000 0.00000000 1.0
In In3 1 0.00000000 0.00000000 0.50000000 1.0
|
9,008 | 2,338 | mp-3346 | -0.850011 | 0 | HoZrSb | 0 | ['Ho', 'Zr', 'Sb'] | # generated using pymatgen
data_HoZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82791268
_cell_length_b 8.82791268
_cell_length_c 8.82791268
_cell_angle_alpha 152.01172391
_cell_angle_beta 152.01172391
_cell_angle_gamma 39.99618188
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoZrSb
_chemical_formula_sum 'Ho2 Zr2 Sb2'
_cell_volume 151.22340610
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67647800 0.67647800 0.00000000 1
Ho Ho1 1 0.32352200 0.32352200 0.00000000 1
Zr Zr2 1 0.50000000 0.00000000 0.50000000 1
Zr Zr3 1 0.00000000 0.50000000 0.50000000 1
Sb Sb4 1 0.13401800 0.13401800 0.00000000 1
Sb Sb5 1 0.86598200 0.86598200 0.00000000 1
| 139 | 139 | # generated using pymatgen
data_HoZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26957800
_cell_length_b 4.26957800
_cell_length_c 16.59125000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoZrSb
_chemical_formula_sum 'Ho4 Zr4 Sb4'
_cell_volume 302.44681210
_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 0.50000000 0.50000000 0.82352200 1.0
Ho Ho1 1 0.00000000 0.00000000 0.67647800 1.0
Ho Ho2 1 0.00000000 0.00000000 0.32352200 1.0
Ho Ho3 1 0.50000000 0.50000000 0.17647800 1.0
Zr Zr4 1 0.50000000 0.00000000 0.00000000 1.0
Zr Zr5 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr6 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr7 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb8 1 0.00000000 0.00000000 0.86598200 1.0
Sb Sb9 1 0.50000000 0.50000000 0.63401800 1.0
Sb Sb10 1 0.50000000 0.50000000 0.36598200 1.0
Sb Sb11 1 0.00000000 0.00000000 0.13401800 1.0
|
9,009 | 30,107 | mp-1186616 | -0.065761 | 0 | PmMg2Sc | 0.019917 | ['Mg', 'Pm', 'Sc'] | # generated using pymatgen
data_PmMg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29064930
_cell_length_b 5.29064930
_cell_length_c 5.29064930
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmMg2Sc
_chemical_formula_sum 'Pm1 Mg2 Sc1'
_cell_volume 104.71573051
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.75000000 0.75000000 0.75000000 1
Sc Sc3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 | # generated using pymatgen
data_PmMg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48210799
_cell_length_b 7.48210799
_cell_length_c 7.48210799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmMg2Sc
_chemical_formula_sum 'Pm4 Mg8 Sc4'
_cell_volume 418.86292102
_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 0.00000000 0.00000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg5 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg6 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg7 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg8 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg9 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg10 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg11 1 0.25000000 0.75000000 0.25000000 1.0
Sc Sc12 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc13 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc14 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc15 1 0.50000000 0.00000000 0.00000000 1.0
|
9,010 | 29,534 | mp-10872 | -0.501439 | 0 | HfAlAu2 | 0.018432 | ['Hf', 'Al', 'Au'] | # generated using pymatgen
data_HfAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68387390
_cell_length_b 4.68387390
_cell_length_c 4.68387390
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfAlAu2
_chemical_formula_sum 'Hf1 Al1 Au2'
_cell_volume 72.66086884
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.50000000 0.50000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 | # generated using pymatgen
data_HfAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62399799
_cell_length_b 6.62399799
_cell_length_c 6.62399799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfAlAu2
_chemical_formula_sum 'Hf4 Al4 Au8'
_cell_volume 290.64347455
_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 0.50000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf2 1 0.50000000 0.50000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.00000000 0.00000000 1.0
Al Al4 1 0.00000000 0.00000000 0.00000000 1.0
Al Al5 1 0.00000000 0.50000000 0.50000000 1.0
Al Al6 1 0.50000000 0.00000000 0.50000000 1.0
Al Al7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
9,011 | 11,894 | mp-581934 | -0.278182 | 0 | Pu3Ge | 0 | ['Ge', 'Pu'] | # generated using pymatgen
data_Pu3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59841200
_cell_length_b 4.59841200
_cell_length_c 4.59841200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu3Ge
_chemical_formula_sum 'Pu3 Ge1'
_cell_volume 97.23522856
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.50000000 0.00000000 0.50000000 1
Pu Pu1 1 0.00000000 0.50000000 0.50000000 1
Pu Pu2 1 0.50000000 0.50000000 0.00000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
| 221 | 221 | # generated using pymatgen
data_Pu3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59841200
_cell_length_b 4.59841200
_cell_length_c 4.59841200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu3Ge
_chemical_formula_sum 'Pu3 Ge1'
_cell_volume 97.23522856
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.50000000 0.00000000 0.50000000 1.0
Pu Pu1 1 0.00000000 0.50000000 0.50000000 1.0
Pu Pu2 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1.0
|
9,012 | 28,513 | mp-1028772 | -0.998005 | 0.7741 | WSeS | 0.015088 | ['S', 'Se', 'W'] | # generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25414504
_cell_length_b 3.25414504
_cell_length_c 36.90233000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998057
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSeS
_chemical_formula_sum 'W4 Se4 S4'
_cell_volume 338.42178974
_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
W W0 1 0.33333300 0.66666700 0.71818300 1
W W1 1 0.33333300 0.66666700 0.09396200 1
W W2 1 0.66666700 0.33333300 0.90603800 1
W W3 1 0.66666700 0.33333300 0.28181700 1
Se Se4 1 0.33333300 0.66666700 0.95227500 1
Se Se5 1 0.66666700 0.33333300 0.04772500 1
Se Se6 1 0.66666700 0.33333300 0.14019000 1
Se Se7 1 0.33333300 0.66666700 0.85981000 1
S S8 1 0.33333300 0.66666700 0.32379300 1
S S9 1 0.66666700 0.33333300 0.67620700 1
S S10 1 0.66666700 0.33333300 0.76016700 1
S S11 1 0.33333300 0.66666700 0.23983300 1
| 164 | 164 | # generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25414504
_cell_length_b 3.25414504
_cell_length_c 36.90233000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSeS
_chemical_formula_sum 'W4 Se4 S4'
_cell_volume 338.42172259
_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
W W0 1 0.33333333 0.66666667 0.71818300 1.0
W W1 1 0.33333333 0.66666667 0.09396200 1.0
W W2 1 0.66666667 0.33333333 0.90603800 1.0
W W3 1 0.66666667 0.33333333 0.28181700 1.0
Se Se4 1 0.33333333 0.66666667 0.95227500 1.0
Se Se5 1 0.66666667 0.33333333 0.04772500 1.0
Se Se6 1 0.66666667 0.33333333 0.14019000 1.0
Se Se7 1 0.33333333 0.66666667 0.85981000 1.0
S S8 1 0.33333333 0.66666667 0.32379300 1.0
S S9 1 0.66666667 0.33333333 0.67620700 1.0
S S10 1 0.66666667 0.33333333 0.76016700 1.0
S S11 1 0.33333333 0.66666667 0.23983300 1.0
|
9,013 | 17,766 | mp-19901 | -0.663763 | 0 | EuInAu | 0 | ['Au', 'Eu', 'In'] | # generated using pymatgen
data_EuInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75311700
_cell_length_b 7.58103700
_cell_length_c 8.57330300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuInAu
_chemical_formula_sum 'Eu4 In4 Au4'
_cell_volume 308.92659240
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.47469300 0.81554300 1
Eu Eu1 1 0.25000000 0.02530700 0.31554300 1
Eu Eu2 1 0.75000000 0.97469300 0.68445700 1
Eu Eu3 1 0.25000000 0.52530700 0.18445700 1
In In4 1 0.25000000 0.65717000 0.56545700 1
In In5 1 0.25000000 0.15717000 0.93454300 1
In In6 1 0.75000000 0.34283000 0.43454300 1
In In7 1 0.75000000 0.84283000 0.06545700 1
Au Au8 1 0.25000000 0.77393200 0.88322500 1
Au Au9 1 0.25000000 0.27393200 0.61677500 1
Au Au10 1 0.75000000 0.72606800 0.38322500 1
Au Au11 1 0.75000000 0.22606800 0.11677500 1
| 62 | 62 | # generated using pymatgen
data_EuInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75311700
_cell_length_b 7.58103700
_cell_length_c 8.57330300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuInAu
_chemical_formula_sum 'Eu4 In4 Au4'
_cell_volume 308.92659240
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.47469300 0.18445700 1.0
Eu Eu1 1 0.25000000 0.02530700 0.68445700 1.0
Eu Eu2 1 0.75000000 0.97469300 0.31554300 1.0
Eu Eu3 1 0.25000000 0.52530700 0.81554300 1.0
In In4 1 0.25000000 0.65717000 0.43454300 1.0
In In5 1 0.25000000 0.15717000 0.06545700 1.0
In In6 1 0.75000000 0.34283000 0.56545700 1.0
In In7 1 0.75000000 0.84283000 0.93454300 1.0
Au Au8 1 0.25000000 0.77393200 0.11677500 1.0
Au Au9 1 0.25000000 0.27393200 0.38322500 1.0
Au Au10 1 0.75000000 0.72606800 0.61677500 1.0
Au Au11 1 0.75000000 0.22606800 0.88322500 1.0
|
9,014 | 3,252 | mp-18909 | -2.537775 | 3.7524 | BaNi2(PO4)2 | 0 | ['Ba', 'Ni', 'O', 'P'] | # generated using pymatgen
data_BaNi2(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85254028
_cell_length_b 8.40549252
_cell_length_c 4.85253996
_cell_angle_alpha 89.99999662
_cell_angle_beta 59.99999832
_cell_angle_gamma 73.22267375
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNi2(PO4)2
_chemical_formula_sum 'Ba1 Ni2 P2 O8'
_cell_volume 161.60692935
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.33765600 0.49351600 0.83117200 1
Ni Ni2 1 0.66234400 0.50648400 0.16882800 1
P P3 1 0.85522500 0.71716200 0.57238700 1
P P4 1 0.14477500 0.28283800 0.42761300 1
O O5 1 0.72658800 0.91011800 0.63670600 1
O O6 1 0.27341200 0.08988200 0.36329400 1
O O7 1 0.80018000 0.34618200 0.75983300 1
O O8 1 0.09380600 0.34618200 0.14636200 1
O O9 1 0.41365100 0.34618200 0.43998800 1
O O10 1 0.19982000 0.65381800 0.24016700 1
O O11 1 0.90619400 0.65381800 0.85363800 1
O O12 1 0.58634900 0.65381800 0.56001200 1
| 148 | 148 | # generated using pymatgen
data_BaNi2(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85253998
_cell_length_b 4.85253998
_cell_length_c 23.77455184
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNi2(PO4)2
_chemical_formula_sum 'Ba3 Ni6 P6 O24'
_cell_volume 484.82076774
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.66666667 0.33333333 0.33333333 1.0
Ba Ba2 1 0.33333333 0.66666667 0.66666667 1.0
Ni Ni3 1 0.00000000 0.00000000 0.16882800 1.0
Ni Ni4 1 0.66666667 0.33333333 0.16450533 1.0
Ni Ni5 1 0.66666667 0.33333333 0.50216133 1.0
Ni Ni6 1 0.33333333 0.66666667 0.49783867 1.0
Ni Ni7 1 0.33333333 0.66666667 0.83549467 1.0
Ni Ni8 1 0.00000000 0.00000000 0.83117200 1.0
P P9 1 0.33333333 0.66666667 0.09427933 1.0
P P10 1 0.33333333 0.66666667 0.23905400 1.0
P P11 1 0.00000000 0.00000000 0.42761267 1.0
P P12 1 0.00000000 0.00000000 0.57238733 1.0
P P13 1 0.66666667 0.33333333 0.76094600 1.0
P P14 1 0.66666667 0.33333333 0.90572067 1.0
O O15 1 0.33333333 0.66666667 0.02996067 1.0
O O16 1 0.33333333 0.66666667 0.30337267 1.0
O O17 1 0.63569867 0.65792633 0.21793933 1.0
O O18 1 0.34207367 0.97777233 0.21793933 1.0
O O19 1 0.02222767 0.36430133 0.21793933 1.0
O O20 1 0.03096800 0.67540700 0.11539400 1.0
O O21 1 0.32459300 0.35556100 0.11539400 1.0
O O22 1 0.64443900 0.96903200 0.11539400 1.0
O O23 1 0.00000000 0.00000000 0.36329400 1.0
O O24 1 0.00000000 0.00000000 0.63670600 1.0
O O25 1 0.30236533 0.99125967 0.55127267 1.0
O O26 1 0.00874033 0.31110567 0.55127267 1.0
O O27 1 0.68889433 0.69763467 0.55127267 1.0
O O28 1 0.69763467 0.00874033 0.44872733 1.0
O O29 1 0.99125967 0.68889433 0.44872733 1.0
O O30 1 0.31110567 0.30236533 0.44872733 1.0
O O31 1 0.66666667 0.33333333 0.69662733 1.0
O O32 1 0.66666667 0.33333333 0.97003933 1.0
O O33 1 0.96903200 0.32459300 0.88460600 1.0
O O34 1 0.67540700 0.64443900 0.88460600 1.0
O O35 1 0.35556100 0.03096800 0.88460600 1.0
O O36 1 0.36430133 0.34207367 0.78206067 1.0
O O37 1 0.65792633 0.02222767 0.78206067 1.0
O O38 1 0.97777233 0.63569867 0.78206067 1.0
|
9,015 | 8,028 | mp-1078704 | -0.54433 | 0 | ErNiBC | 0 | ['B', 'C', 'Er', 'Ni'] | # generated using pymatgen
data_ErNiBC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54746600
_cell_length_b 3.54746600
_cell_length_c 7.55936100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErNiBC
_chemical_formula_sum 'Er2 Ni2 B2 C2'
_cell_volume 95.13089205
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.50000000 0.83576000 1
Er Er1 1 0.50000000 0.00000000 0.16424000 1
Ni Ni2 1 0.00000000 0.00000000 0.50000000 1
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1
B B4 1 0.50000000 0.00000000 0.64916100 1
B B5 1 0.00000000 0.50000000 0.35083900 1
C C6 1 0.50000000 0.00000000 0.84729900 1
C C7 1 0.00000000 0.50000000 0.15270100 1
| 129 | 129 | # generated using pymatgen
data_ErNiBC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54746600
_cell_length_b 3.54746600
_cell_length_c 7.55936100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErNiBC
_chemical_formula_sum 'Er2 Ni2 B2 C2'
_cell_volume 95.13089205
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.50000000 0.83576000 1.0
Er Er1 1 0.50000000 0.00000000 0.16424000 1.0
Ni Ni2 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1.0
B B4 1 0.50000000 0.00000000 0.64916100 1.0
B B5 1 0.00000000 0.50000000 0.35083900 1.0
C C6 1 0.50000000 0.00000000 0.84729900 1.0
C C7 1 0.00000000 0.50000000 0.15270100 1.0
|
9,016 | 2,428 | mp-8578 | -0.668903 | 0.0818 | Sc3InC | 0 | ['Sc', 'In', 'C'] | # generated using pymatgen
data_Sc3InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55809800
_cell_length_b 4.55809800
_cell_length_c 4.55809800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3InC
_chemical_formula_sum 'Sc3 In1 C1'
_cell_volume 94.70021720
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1
Sc Sc2 1 0.50000000 0.50000000 0.00000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
| 221 | 221 | # generated using pymatgen
data_Sc3InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55809800
_cell_length_b 4.55809800
_cell_length_c 4.55809800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3InC
_chemical_formula_sum 'Sc3 In1 C1'
_cell_volume 94.70021720
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1.0
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.50000000 0.00000000 1.0
In In3 1 0.00000000 0.00000000 0.00000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
|
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