material_id
int64 4
18.9k
| cif
stringlengths 900
926
| formula
stringlengths 4
7
| heat_all
float64 -0.64
5.16
| heat_ref
float64 -0.35
4.56
| dir_gap
float64 0
7.9
| ind_gap
float64 0
7
| spacegroup.number
int64 25
221
| spacegroup.number.conv
int64 25
221
| cif.conv
stringlengths 910
932
| atomic_numbers
sequencelengths 5
5
| natoms
int64 5
5
| positions
sequencelengths 5
5
| cell
sequencelengths 3
3
| pbc
sequencelengths 3
3
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
13,956 | # generated using pymatgen
data_TiSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11454315
_cell_length_b 4.11454315
_cell_length_c 4.11454315
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSbO3
_chemical_formula_sum 'Ti1 Sb1 O3'
_cell_volume 69.65701551
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00092368 -0.00000000 0.00000000 1
Sb Sb1 1 0.50278859 0.50000000 0.50000000 1
O O2 1 0.50142207 -0.00000000 0.50000000 1
O O3 1 0.50142207 0.50000000 0.00000000 1
O O4 1 0.00287055 0.50000000 0.50000000 1
| TiSbO3 | 1.44 | 1.438272 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_TiSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11454315
_cell_length_b 4.11454315
_cell_length_c 4.11454315
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSbO3
_chemical_formula_sum 'Ti1 Sb1 O3'
_cell_volume 69.65701562
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00092368 1.0
Sb Sb1 1 0.50000000 0.50000000 0.50278859 1.0
O O2 1 0.00000000 0.50000000 0.50142207 1.0
O O3 1 0.50000000 0.00000000 0.50142207 1.0
O O4 1 0.50000000 0.50000000 0.00287055 1.0
| [
22,
51,
8,
8,
8
] | 5 | [
[
0.00092368,
0,
0
],
[
0.50278859,
0.5,
0.5
],
[
0.50142207,
0,
0.5
],
[
0.50142207,
0.5,
0
],
[
0.00287055,
0.5,
0.5
]
] | [
[
4.11454315,
0,
2.519431049300584e-16
],
[
6.616690032586854e-16,
4.11454315,
2.519431049300584e-16
],
[
0,
0,
4.11454315
]
] | [
true,
true,
true
] |
12,723 | # generated using pymatgen
data_CsPbO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87669469
_cell_length_b 4.87669469
_cell_length_c 4.87669469
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPbO2F
_chemical_formula_sum 'Cs1 Pb1 O2 F1'
_cell_volume 115.97828976
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.00037740 0.00000000 0.00000000 1
Cs Cs1 1 0.50690571 0.50000000 0.50000000 1
F F2 1 0.49947775 0.00000000 0.50000000 1
O O3 1 0.50048917 0.50000000 0.00000000 1
O O4 1 0.00251161 0.50000000 0.50000000 1
| PbCsO2F | 2.08 | 1.800213 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CsPbO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87669469
_cell_length_b 4.87669469
_cell_length_c 4.87669469
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPbO2F
_chemical_formula_sum 'Cs1 Pb1 O2 F1'
_cell_volume 115.97828998
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50690571 1.0
Pb Pb1 1 0.00000000 0.00000000 0.00037740 1.0
O O2 1 0.50000000 0.00000000 0.50048917 1.0
O O3 1 0.50000000 0.50000000 0.00251161 1.0
F F4 1 0.00000000 0.50000000 0.49947775 1.0
| [
55,
82,
8,
8,
9
] | 5 | [
[
0.50690571,
0.5,
0.5
],
[
0.0003774,
0,
0
],
[
0.50048917,
0.5,
0
],
[
0.00251161,
0.5,
0.5
],
[
0.49947775,
0,
0.5
]
] | [
[
4.87669469,
0,
2.986114271263697e-16
],
[
7.842323186546783e-16,
4.87669469,
2.986114271263697e-16
],
[
0,
0,
4.87669469
]
] | [
true,
true,
true
] |
14,796 | # generated using pymatgen
data_NiAgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79764077
_cell_length_b 3.79764077
_cell_length_c 3.79764077
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiAgO3
_chemical_formula_sum 'Ni1 Ag1 O3'
_cell_volume 54.76986178
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.03185353 -0.00000000 0.00000000 1
Ni Ni1 1 0.53381114 0.50000000 0.50000000 1
O O2 1 0.47658587 -0.00000000 0.50000000 1
O O3 1 0.47658587 0.50000000 0.00000000 1
O O4 1 0.01249677 0.50000000 0.50000000 1
| AgNiO3 | 1.5 | 1.492861 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_NiAgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79764077
_cell_length_b 3.79764077
_cell_length_c 3.79764077
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiAgO3
_chemical_formula_sum 'Ni1 Ag1 O3'
_cell_volume 54.76986160
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.50000000 0.53381114 1.0
Ag Ag1 1 0.00000000 0.00000000 0.03185353 1.0
O O2 1 0.00000000 0.50000000 0.47658587 1.0
O O3 1 0.50000000 0.00000000 0.47658587 1.0
O O4 1 0.50000000 0.50000000 0.01249677 1.0
| [
28,
47,
8,
8,
8
] | 5 | [
[
0.53381114,
0.5,
0.5
],
[
0.03185353,
0,
0
],
[
0.47658587,
0,
0.5
],
[
0.47658587,
0.5,
0
],
[
0.01249677,
0.5,
0.5
]
] | [
[
3.79764077,
0,
2.325384306645995e-16
],
[
6.107072137572422e-16,
3.79764077,
2.325384306645995e-16
],
[
0,
0,
3.79764077
]
] | [
true,
true,
true
] |
6,157 | # generated using pymatgen
data_CdOsN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08506337
_cell_length_b 4.08506337
_cell_length_c 4.08506337
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdOsN2O
_chemical_formula_sum 'Cd1 Os1 N2 O1'
_cell_volume 68.17048639
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 0.48557927 -0.00000000 0.00000000 1
Cd Cd1 1 0.84895879 0.50000000 0.50000000 1
N N2 1 0.47232453 -0.00000000 0.50000000 1
N N3 1 0.47232452 0.50000000 -0.00000000 1
O O4 1 0.33553706 0.50000000 0.50000000 1
| OsCdON2 | 1.74 | 1.704333 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CdOsN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08506337
_cell_length_b 4.08506337
_cell_length_c 4.08506337
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdOsN2O
_chemical_formula_sum 'Cd1 Os1 N2 O1'
_cell_volume 68.17048658
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.84895879 1.0
Os Os1 1 0.00000000 0.00000000 0.48557927 1.0
N N2 1 0.00000000 0.50000000 0.47232453 1.0
N N3 1 0.50000000 0.00000000 0.47232453 1.0
O O4 1 0.50000000 0.50000000 0.33553706 1.0
| [
48,
76,
7,
7,
8
] | 5 | [
[
0.84895879,
0.5,
0.5
],
[
0.48557927,
0,
0
],
[
0.47232453,
0,
0.5
],
[
0.47232452,
0.5,
0
],
[
0.33553706,
0.5,
0.5
]
] | [
[
4.08506337,
0,
2.5013798901923e-16
],
[
6.56928293066137e-16,
4.08506337,
2.5013798901923e-16
],
[
0,
0,
4.08506337
]
] | [
true,
true,
true
] |
5,127 | # generated using pymatgen
data_BiIrNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17189804
_cell_length_b 4.17189804
_cell_length_c 4.17189804
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiIrNOF
_chemical_formula_sum 'Bi1 Ir1 N1 O1 F1'
_cell_volume 72.61077237
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 -0.04123453 0.00000000 0.00000000 1
Ir Ir1 1 0.56276086 0.50000000 0.50000000 1
F F2 1 0.49061064 0.00000000 0.50000000 1
N N3 1 0.62313489 0.50000000 0.00000000 1
O O4 1 0.07670078 0.50000000 0.50000000 1
| BiIrOFN | 1.24 | 1.23533 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_BiIrNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17189804
_cell_length_b 4.17189804
_cell_length_c 4.17189804
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiIrNOF
_chemical_formula_sum 'Bi1 Ir1 N1 O1 F1'
_cell_volume 72.61077256
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.00000000 0.95876547 1.0
Ir Ir1 1 0.50000000 0.50000000 0.56276086 1.0
N N2 1 0.50000000 0.00000000 0.62313489 1.0
O O3 1 0.50000000 0.50000000 0.07670078 1.0
F F4 1 0.00000000 0.50000000 0.49061064 1.0
| [
83,
77,
7,
8,
9
] | 5 | [
[
0.95876547,
0,
0
],
[
0.56276086,
0.5,
0.5
],
[
0.62313489,
0.5,
0
],
[
0.07670078,
0.5,
0.5
],
[
0.49061064,
0,
0.5
]
] | [
[
4.17189804,
0,
2.5545507905275585e-16
],
[
6.708923730265567e-16,
4.17189804,
2.5545507905275585e-16
],
[
0,
0,
4.17189804
]
] | [
true,
true,
true
] |
13,002 | # generated using pymatgen
data_YAgO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24600872
_cell_length_b 4.24600872
_cell_length_c 4.24600872
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAgO2F
_chemical_formula_sum 'Y1 Ag1 O2 F1'
_cell_volume 76.54955046
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00028898 0.00000000 0.00000000 1
Ag Ag1 1 0.50510464 0.50000000 0.50000000 1
F F2 1 0.49946449 0.00000000 0.50000000 1
O O3 1 0.50037953 0.50000000 0.00000000 1
O O4 1 0.00481377 0.50000000 0.50000000 1
| YAgO2F | 1.5 | 1.506156 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_YAgO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24600872
_cell_length_b 4.24600872
_cell_length_c 4.24600872
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAgO2F
_chemical_formula_sum 'Y1 Ag1 O2 F1'
_cell_volume 76.54955056
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00028898 1.0
Ag Ag1 1 0.50000000 0.50000000 0.50510464 1.0
O O2 1 0.50000000 0.00000000 0.50037953 1.0
O O3 1 0.50000000 0.50000000 0.00481377 1.0
F F4 1 0.00000000 0.50000000 0.49946449 1.0
| [
39,
47,
8,
8,
9
] | 5 | [
[
0.00028898,
0,
0
],
[
0.50510464,
0.5,
0.5
],
[
0.50037953,
0.5,
0
],
[
0.00481377,
0.5,
0.5
],
[
0.49946449,
0,
0.5
]
] | [
[
4.24600872,
0,
2.599930494049875e-16
],
[
6.828102793356503e-16,
4.24600872,
2.599930494049875e-16
],
[
0,
0,
4.24600872
]
] | [
true,
true,
true
] |
8,843 | # generated using pymatgen
data_HfMnSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49127509
_cell_length_b 4.49127509
_cell_length_c 4.49127509
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMnSO2
_chemical_formula_sum 'Hf1 Mn1 S1 O2'
_cell_volume 90.59598862
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17985007 0.00000000 0.00000000 1
Hf Hf1 1 0.52526031 0.50000000 0.50000000 1
S S2 1 0.30220547 0.00000000 0.50000000 1
O O3 1 0.45309391 0.50000000 0.00000000 1
O O4 1 -0.04878223 0.50000000 0.50000000 1
| MnHfO2S | 0.72 | 0.711992 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_HfMnSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49127509
_cell_length_b 4.49127509
_cell_length_c 4.49127509
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMnSO2
_chemical_formula_sum 'Hf1 Mn1 S1 O2'
_cell_volume 90.59598873
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52526031 1.0
Mn Mn1 1 0.00000000 0.00000000 0.17985007 1.0
S S2 1 0.00000000 0.50000000 0.30220547 1.0
O O3 1 0.50000000 0.00000000 0.45309391 1.0
O O4 1 0.50000000 0.50000000 0.95121777 1.0
| [
72,
25,
16,
8,
8
] | 5 | [
[
0.52526031,
0.5,
0.5
],
[
0.17985007,
0,
0
],
[
0.30220547,
0,
0.5
],
[
0.45309391,
0.5,
0
],
[
0.95121777,
0.5,
0.5
]
] | [
[
4.49127509,
0,
2.7501128315293704e-16
],
[
7.222521198157474e-16,
4.49127509,
2.7501128315293704e-16
],
[
0,
0,
4.49127509
]
] | [
true,
true,
true
] |
16,346 | # generated using pymatgen
data_SnBiN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19916174
_cell_length_b 4.19916174
_cell_length_c 4.19916174
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnBiN3
_chemical_formula_sum 'Sn1 Bi1 N3'
_cell_volume 74.04364812
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00224209 0.00000000 -0.00000000 1
Sn Sn1 1 0.50147148 0.50000000 0.50000000 1
N N2 1 0.49987553 -0.00000000 0.50000000 1
N N3 1 0.49987553 0.50000000 -0.00000000 1
N N4 1 0.00175611 0.50000000 0.50000000 1
| BiSnN3 | 1.56 | 1.557499 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_SnBiN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19916174
_cell_length_b 4.19916174
_cell_length_c 4.19916174
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnBiN3
_chemical_formula_sum 'Sn1 Bi1 N3'
_cell_volume 74.04364813
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50147148 1.0
Bi Bi1 1 0.00000000 0.00000000 0.00224209 1.0
N N2 1 0.00000000 0.50000000 0.49987553 1.0
N N3 1 0.50000000 0.00000000 0.49987553 1.0
N N4 1 0.50000000 0.50000000 0.00175611 1.0
| [
50,
83,
7,
7,
7
] | 5 | [
[
0.50147148,
0.5,
0.5
],
[
0.00224209,
0,
0
],
[
0.49987553,
0,
0.5
],
[
0.49987553,
0.5,
0
],
[
0.00175611,
0.5,
0.5
]
] | [
[
4.19916174,
0,
2.571244991996515e-16
],
[
6.7527671037495545e-16,
4.19916174,
2.571244991996515e-16
],
[
0,
0,
4.19916174
]
] | [
true,
true,
true
] |
2,495 | # generated using pymatgen
data_RbCaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42108471
_cell_length_b 4.42108471
_cell_length_c 4.42108471
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCaNO2
_chemical_formula_sum 'Rb1 Ca1 N1 O2'
_cell_volume 86.41447786
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00060800 0.00000000 0.00000000 1
Rb Rb1 1 0.50504980 0.50000000 0.50000000 1
N N2 1 0.50009103 0.00000000 0.50000000 1
O O3 1 0.50038083 0.50000000 0.00000000 1
O O4 1 0.00401046 0.50000000 0.50000000 1
| CaRbO2N | 2.46 | 2.451291 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_RbCaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42108471
_cell_length_b 4.42108471
_cell_length_c 4.42108471
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCaNO2
_chemical_formula_sum 'Rb1 Ca1 N1 O2'
_cell_volume 86.41447759
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50504980 1.0
Ca Ca1 1 0.00000000 0.00000000 0.00060800 1.0
N N2 1 0.00000000 0.50000000 0.50009103 1.0
O O3 1 0.50000000 0.00000000 0.50038083 1.0
O O4 1 0.50000000 0.50000000 0.00401046 1.0
| [
37,
20,
7,
8,
8
] | 5 | [
[
0.5050498,
0.5,
0.5
],
[
0.000608,
0,
0
],
[
0.50009103,
0,
0.5
],
[
0.50038083,
0.5,
0
],
[
0.00401046,
0.5,
0.5
]
] | [
[
4.42108471,
0,
2.707133619430402e-16
],
[
7.109646458290063e-16,
4.42108471,
2.707133619430402e-16
],
[
0,
0,
4.42108471
]
] | [
true,
true,
true
] |
643 | # generated using pymatgen
data_AlGaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74487739
_cell_length_b 3.74487739
_cell_length_c 3.74487739
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGaNO2
_chemical_formula_sum 'Al1 Ga1 N1 O2'
_cell_volume 52.51855998
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00218220 -0.00000000 -0.00000000 1
Al Al1 1 0.50148157 0.50000000 0.50000000 1
N N2 1 0.50308953 0.00000000 0.50000000 1
O O3 1 0.50243282 0.50000000 0.00000000 1
O O4 1 0.00158685 0.50000000 0.50000000 1
| GaAlO2N | 1.24 | 1.238861 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_AlGaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74487739
_cell_length_b 3.74487739
_cell_length_c 3.74487739
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGaNO2
_chemical_formula_sum 'Al1 Ga1 N1 O2'
_cell_volume 52.51855997
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.50000000 0.50148157 1.0
Ga Ga1 1 0.00000000 0.00000000 0.00218220 1.0
N N2 1 0.00000000 0.50000000 0.50308953 1.0
O O3 1 0.50000000 0.00000000 0.50243282 1.0
O O4 1 0.50000000 0.50000000 0.00158685 1.0
| [
13,
31,
7,
8,
8
] | 5 | [
[
0.50148157,
0.5,
0.5
],
[
0.0021822,
0,
0
],
[
0.50308953,
0,
0.5
],
[
0.50243282,
0.5,
0
],
[
0.00158685,
0.5,
0.5
]
] | [
[
3.74487739,
0,
2.293076054431397e-16
],
[
6.022222151120926e-16,
3.74487739,
2.293076054431397e-16
],
[
0,
0,
3.74487739
]
] | [
true,
true,
true
] |
15,315 | # generated using pymatgen
data_NaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25272227
_cell_length_b 4.25272227
_cell_length_c 4.25272227
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaBiO3
_chemical_formula_sum 'Na1 Bi1 O3'
_cell_volume 76.91323252
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00230067 -0.00000000 -0.00000000 1
Bi Bi1 1 0.50221401 0.50000000 0.50000000 1
O O2 1 0.50122150 -0.00000000 0.50000000 1
O O3 1 0.50122150 0.50000000 -0.00000000 1
O O4 1 0.00232752 0.50000000 0.50000000 1
| NaBiO3 | 0.72 | 0.714547 | 0 | 0 | 99 | 221 | # generated using pymatgen
data_NaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25272227
_cell_length_b 4.25272227
_cell_length_c 4.25272227
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaBiO3
_chemical_formula_sum 'Na1 Bi1 O3'
_cell_volume 76.91323251
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.0
Bi Bi1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.50000000 0.00000000 1.0
O O3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.00000000 0.00000000 1.0
| [
11,
83,
8,
8,
8
] | 5 | [
[
0.00230067,
0,
0
],
[
0.50221401,
0.5,
0.5
],
[
0.5012215,
0,
0.5
],
[
0.5012215,
0.5,
0
],
[
0.00232752,
0.5,
0.5
]
] | [
[
4.25272227,
0,
2.604041357809083e-16
],
[
6.838899005171239e-16,
4.25272227,
2.604041357809083e-16
],
[
0,
0,
4.25272227
]
] | [
true,
true,
true
] |
12,822 | # generated using pymatgen
data_MgScO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09160596
_cell_length_b 4.09160596
_cell_length_c 4.09160596
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgScO2F
_chemical_formula_sum 'Mg1 Sc1 O2 F1'
_cell_volume 68.49855474
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00566951 0.00000000 0.00000000 1
Sc Sc1 1 0.50201509 0.50000000 0.50000000 1
F F2 1 0.50097900 0.00000000 0.50000000 1
O O3 1 0.50367353 0.50000000 0.00000000 1
O O4 1 0.00214230 0.50000000 0.50000000 1
| MgScO2F | 0.72 | 0.633545 | 3.6 | 3.1 | 25 | 25 | # generated using pymatgen
data_MgScO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09160596
_cell_length_b 4.09160596
_cell_length_c 4.09160596
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgScO2F
_chemical_formula_sum 'Mg1 Sc1 O2 F1'
_cell_volume 68.49855463
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00566951 1.0
Sc Sc1 1 0.50000000 0.50000000 0.50201509 1.0
O O2 1 0.50000000 0.00000000 0.50367353 1.0
O O3 1 0.50000000 0.50000000 0.00214230 1.0
F F4 1 0.00000000 0.50000000 0.50097900 1.0
| [
12,
21,
8,
8,
9
] | 5 | [
[
0.00566951,
0,
0
],
[
0.50201509,
0.5,
0.5
],
[
0.50367353,
0.5,
0
],
[
0.0021423,
0.5,
0.5
],
[
0.500979,
0,
0.5
]
] | [
[
4.09160596,
0,
2.5053860711431163e-16
],
[
6.579804217827917e-16,
4.09160596,
2.5053860711431163e-16
],
[
0,
0,
4.09160596
]
] | [
true,
true,
true
] |
9,522 | # generated using pymatgen
data_BaCdSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68678876
_cell_length_b 4.68678876
_cell_length_c 4.68678876
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCdSO2
_chemical_formula_sum 'Ba1 Cd1 S1 O2'
_cell_volume 102.94994983
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00212522 0.00000000 -0.00000000 1
Cd Cd1 1 0.51220346 0.50000000 0.50000000 1
S S2 1 0.49663358 -0.00000000 0.50000000 1
O O3 1 0.50173737 0.50000000 0.00000000 1
O O4 1 0.00899154 0.50000000 0.50000000 1
| BaCdO2S | 1.02 | 0.97546 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_BaCdSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68678876
_cell_length_b 4.68678876
_cell_length_c 4.68678876
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCdSO2
_chemical_formula_sum 'Ba1 Cd1 S1 O2'
_cell_volume 102.94994979
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00212522 1.0
Cd Cd1 1 0.50000000 0.50000000 0.51220346 1.0
S S2 1 0.00000000 0.50000000 0.49663358 1.0
O O3 1 0.50000000 0.00000000 0.50173737 1.0
O O4 1 0.50000000 0.50000000 0.00899154 1.0
| [
56,
48,
16,
8,
8
] | 5 | [
[
0.00212522,
0,
0
],
[
0.51220346,
0.5,
0.5
],
[
0.49663358,
0,
0.5
],
[
0.50173737,
0.5,
0
],
[
0.00899154,
0.5,
0.5
]
] | [
[
4.68678876,
0,
2.869830426606896e-16
],
[
7.536931159205876e-16,
4.68678876,
2.869830426606896e-16
],
[
0,
0,
4.68678876
]
] | [
true,
true,
true
] |
13,675 | # generated using pymatgen
data_ZrCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78912521
_cell_length_b 3.78912521
_cell_length_c 3.78912521
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCrO3
_chemical_formula_sum 'Zr1 Cr1 O3'
_cell_volume 54.40225096
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00041423 -0.00000000 0.00000000 1
Cr Cr1 1 0.50504476 0.50000000 0.50000000 1
O O2 1 0.50011181 -0.00000000 0.50000000 1
O O3 1 0.50011181 0.50000000 -0.00000000 1
O O4 1 0.00453621 0.50000000 0.50000000 1
| ZrCrO3 | 0.7 | 0.699142 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_ZrCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78912521
_cell_length_b 3.78912521
_cell_length_c 3.78912521
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCrO3
_chemical_formula_sum 'Zr1 Cr1 O3'
_cell_volume 54.40225099
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00041423 1.0
Cr Cr1 1 0.50000000 0.50000000 0.50504476 1.0
O O2 1 0.00000000 0.50000000 0.50011181 1.0
O O3 1 0.50000000 0.00000000 0.50011181 1.0
O O4 1 0.50000000 0.50000000 0.00453621 1.0
| [
40,
24,
8,
8,
8
] | 5 | [
[
0.00041423,
0,
0
],
[
0.50504476,
0.5,
0.5
],
[
0.50011181,
0,
0.5
],
[
0.50011181,
0.5,
0
],
[
0.00453621,
0.5,
0.5
]
] | [
[
3.78912521,
0,
2.3201700299975213e-16
],
[
6.093378072661741e-16,
3.78912521,
2.3201700299975213e-16
],
[
0,
0,
3.78912521
]
] | [
true,
true,
true
] |
5,152 | # generated using pymatgen
data_KIrNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41914280
_cell_length_b 4.41914280
_cell_length_c 4.41914280
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KIrNOF
_chemical_formula_sum 'K1 Ir1 N1 O1 F1'
_cell_volume 86.30065775
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 0.00017516 0.00000000 0.00000000 1
K K1 1 0.50519406 0.50000000 0.50000000 1
F F2 1 0.49955067 0.00000000 0.50000000 1
N N3 1 0.49983292 0.50000000 0.00000000 1
O O4 1 0.00488188 0.50000000 0.50000000 1
| IrKOFN | 3.7 | 3.701442 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_KIrNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41914280
_cell_length_b 4.41914280
_cell_length_c 4.41914280
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KIrNOF
_chemical_formula_sum 'K1 Ir1 N1 O1 F1'
_cell_volume 86.30065794
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50519406 1.0
Ir Ir1 1 0.00000000 0.00000000 0.00017516 1.0
N N2 1 0.50000000 0.00000000 0.49983292 1.0
O O3 1 0.50000000 0.50000000 0.00488188 1.0
F F4 1 0.00000000 0.50000000 0.49955067 1.0
| [
19,
77,
7,
8,
9
] | 5 | [
[
0.50519406,
0.5,
0.5
],
[
0.00017516,
0,
0
],
[
0.49983292,
0.5,
0
],
[
0.00488188,
0.5,
0.5
],
[
0.49955067,
0,
0.5
]
] | [
[
4.4191428,
0,
2.7059445424975365e-16
],
[
7.106523628835431e-16,
4.4191428,
2.7059445424975365e-16
],
[
0,
0,
4.4191428
]
] | [
true,
true,
true
] |
7,195 | # generated using pymatgen
data_LaBeN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50633266
_cell_length_b 4.50633266
_cell_length_c 4.50633266
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaBeN2O
_chemical_formula_sum 'La1 Be1 N2 O1'
_cell_volume 91.51025083
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.25758207 -0.00000000 -0.00000000 1
La La1 1 0.53798107 0.50000000 0.50000000 1
N N2 1 0.71864686 0.00000000 0.50000000 1
N N3 1 0.71864686 0.50000000 0.00000000 1
O O4 1 0.04274647 0.50000000 0.50000000 1
| BeLaON2 | 2.1 | 2.051795 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_LaBeN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50633266
_cell_length_b 4.50633266
_cell_length_c 4.50633266
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaBeN2O
_chemical_formula_sum 'La1 Be1 N2 O1'
_cell_volume 91.51025073
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.53798107 1.0
Be Be1 1 0.00000000 0.00000000 0.74241793 1.0
N N2 1 0.00000000 0.50000000 0.71864686 1.0
N N3 1 0.50000000 0.00000000 0.71864686 1.0
O O4 1 0.50000000 0.50000000 0.04274647 1.0
| [
57,
4,
7,
7,
8
] | 5 | [
[
0.53798107,
0.5,
0.5
],
[
0.74241793,
0,
0
],
[
0.71864686,
0,
0.5
],
[
0.71864686,
0.5,
0
],
[
0.04274647,
0.5,
0.5
]
] | [
[
4.50633266,
0,
2.759332933981089e-16
],
[
7.246735617523564e-16,
4.50633266,
2.759332933981089e-16
],
[
0,
0,
4.50633266
]
] | [
true,
true,
true
] |
3,664 | # generated using pymatgen
data_GeAsNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90811944
_cell_length_b 3.90811944
_cell_length_c 3.90811944
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeAsNOF
_chemical_formula_sum 'Ge1 As1 N1 O1 F1'
_cell_volume 59.69026178
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.00085658 0.00000000 0.00000000 1
Ge Ge1 1 0.50621559 0.50000000 0.50000000 1
F F2 1 0.49948751 0.00000000 0.50000000 1
N N3 1 0.49946933 0.50000000 0.00000000 1
O O4 1 0.00372532 0.50000000 0.50000000 1
| AsGeOFN | 1.06 | 1.064684 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_GeAsNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90811944
_cell_length_b 3.90811944
_cell_length_c 3.90811944
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeAsNOF
_chemical_formula_sum 'Ge1 As1 N1 O1 F1'
_cell_volume 59.69026191
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50621559 1.0
As As1 1 0.00000000 0.00000000 0.00085658 1.0
N N2 1 0.50000000 0.00000000 0.49946933 1.0
O O3 1 0.50000000 0.50000000 0.00372532 1.0
F F4 1 0.00000000 0.50000000 0.49948751 1.0
| [
32,
33,
7,
8,
9
] | 5 | [
[
0.50621559,
0.5,
0.5
],
[
0.00085658,
0,
0
],
[
0.49946933,
0.5,
0
],
[
0.00372532,
0.5,
0.5
],
[
0.49948751,
0,
0.5
]
] | [
[
3.90811944,
0,
2.3930329814407733e-16
],
[
6.284735389105572e-16,
3.90811944,
2.3930329814407733e-16
],
[
0,
0,
3.90811944
]
] | [
true,
true,
true
] |
9,310 | # generated using pymatgen
data_LaCoSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21534683
_cell_length_b 4.21534683
_cell_length_c 4.21534683
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCoSO2
_chemical_formula_sum 'La1 Co1 S1 O2'
_cell_volume 74.90312522
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.06684825 -0.00000000 -0.00000000 1
Co Co1 1 0.55553765 0.50000000 0.50000000 1
S S2 1 0.42068614 0.00000000 0.50000000 1
O O3 1 0.59719066 0.50000000 -0.00000000 1
O O4 1 0.01755937 0.50000000 0.50000000 1
| LaCoO2S | 0.54 | 0.608889 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_LaCoSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21534683
_cell_length_b 4.21534683
_cell_length_c 4.21534683
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCoSO2
_chemical_formula_sum 'La1 Co1 S1 O2'
_cell_volume 74.90312548
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.93315175 1.0
Co Co1 1 0.50000000 0.50000000 0.55553765 1.0
S S2 1 0.00000000 0.50000000 0.42068614 1.0
O O3 1 0.50000000 0.00000000 0.59719066 1.0
O O4 1 0.50000000 0.50000000 0.01755937 1.0
| [
57,
27,
16,
8,
8
] | 5 | [
[
0.93315175,
0,
0
],
[
0.55553765,
0.5,
0.5
],
[
0.42068614,
0,
0.5
],
[
0.59719066,
0.5,
0
],
[
0.01755937,
0.5,
0.5
]
] | [
[
4.21534683,
0,
2.581155501327721e-16
],
[
6.778794713565609e-16,
4.21534683,
2.581155501327721e-16
],
[
0,
0,
4.21534683
]
] | [
true,
true,
true
] |
17,388 | # generated using pymatgen
data_NaCuN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32716854
_cell_length_b 4.32716854
_cell_length_c 4.32716854
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCuN3
_chemical_formula_sum 'Na1 Cu1 N3'
_cell_volume 81.02358097
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00021843 0.00000000 0.00000000 1
Na Na1 1 0.50581744 0.50000000 0.50000000 1
N N2 1 0.49927861 -0.00000000 0.50000000 1
N N3 1 0.49927861 0.50000000 -0.00000000 1
N N4 1 0.00527249 0.50000000 0.50000000 1
| CuNaN3 | 3.54 | 2.995476 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_NaCuN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32716854
_cell_length_b 4.32716854
_cell_length_c 4.32716854
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCuN3
_chemical_formula_sum 'Na1 Cu1 N3'
_cell_volume 81.02358084
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50581744 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00021843 1.0
N N2 1 0.00000000 0.50000000 0.49927861 1.0
N N3 1 0.50000000 0.00000000 0.49927861 1.0
N N4 1 0.50000000 0.50000000 0.00527249 1.0
| [
11,
29,
7,
7,
7
] | 5 | [
[
0.50581744,
0.5,
0.5
],
[
0.00021843,
0,
0
],
[
0.49927861,
0,
0.5
],
[
0.49927861,
0.5,
0
],
[
0.00527249,
0.5,
0.5
]
] | [
[
4.32716854,
0,
2.6496265509410626e-16
],
[
6.958617738142181e-16,
4.32716854,
2.6496265509410626e-16
],
[
0,
0,
4.32716854
]
] | [
true,
true,
true
] |
8,730 | # generated using pymatgen
data_TiGaSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24355884
_cell_length_b 4.24355884
_cell_length_c 4.24355884
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGaSO2
_chemical_formula_sum 'Ti1 Ga1 S1 O2'
_cell_volume 76.41712355
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12570219 0.00000000 -0.00000000 1
Ga Ga1 1 0.53550763 0.50000000 0.50000000 1
S S2 1 0.37884743 0.00000000 0.50000000 1
O O3 1 0.37947206 0.50000000 0.00000000 1
O O4 1 -0.01936780 0.50000000 0.50000000 1
| TiGaO2S | 1.16 | 1.142929 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_TiGaSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24355884
_cell_length_b 4.24355884
_cell_length_c 4.24355884
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGaSO2
_chemical_formula_sum 'Ti1 Ga1 S1 O2'
_cell_volume 76.41712335
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.12570219 1.0
Ga Ga1 1 0.50000000 0.50000000 0.53550763 1.0
S S2 1 0.00000000 0.50000000 0.37884743 1.0
O O3 1 0.50000000 0.00000000 0.37947206 1.0
O O4 1 0.50000000 0.50000000 0.98063220 1.0
| [
22,
31,
16,
8,
8
] | 5 | [
[
0.12570219,
0,
0
],
[
0.53550763,
0.5,
0.5
],
[
0.37884743,
0,
0.5
],
[
0.37947206,
0.5,
0
],
[
0.9806322,
0.5,
0.5
]
] | [
[
4.24355884,
0,
2.5984303751997277e-16
],
[
6.824163085839514e-16,
4.24355884,
2.5984303751997277e-16
],
[
0,
0,
4.24355884
]
] | [
true,
true,
true
] |
17,029 | # generated using pymatgen
data_BePbN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08306699
_cell_length_b 4.08306699
_cell_length_c 4.08306699
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BePbN3
_chemical_formula_sum 'Be1 Pb1 N3'
_cell_volume 68.07059006
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34057220 0.00000000 -0.00000000 1
Pb Pb1 1 0.72257535 0.50000000 0.50000000 1
N N2 1 0.34947531 0.00000000 0.50000000 1
N N3 1 0.34947531 0.50000000 -0.00000000 1
N N4 1 0.22863592 0.50000000 0.50000000 1
| BePbN3 | 2.24 | 2.201355 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_BePbN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08306699
_cell_length_b 4.08306699
_cell_length_c 4.08306699
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BePbN3
_chemical_formula_sum 'Be1 Pb1 N3'
_cell_volume 68.07059019
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.34057220 1.0
Pb Pb1 1 0.50000000 0.50000000 0.72257535 1.0
N N2 1 0.00000000 0.50000000 0.34947531 1.0
N N3 1 0.50000000 0.00000000 0.34947531 1.0
N N4 1 0.50000000 0.50000000 0.22863592 1.0
| [
4,
82,
7,
7,
7
] | 5 | [
[
0.3405722,
0,
0
],
[
0.72257535,
0.5,
0.5
],
[
0.34947531,
0,
0.5
],
[
0.34947531,
0.5,
0
],
[
0.22863592,
0.5,
0.5
]
] | [
[
4.08306699,
0,
2.500157460003859e-16
],
[
6.566072506766008e-16,
4.08306699,
2.500157460003859e-16
],
[
0,
0,
4.08306699
]
] | [
true,
true,
true
] |
2,409 | # generated using pymatgen
data_KAlNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94076175
_cell_length_b 3.94076175
_cell_length_c 3.94076175
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAlNO2
_chemical_formula_sum 'K1 Al1 N1 O2'
_cell_volume 61.19846626
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00123967 -0.00000000 0.00000000 1
Al Al1 1 0.50207530 0.50000000 0.50000000 1
N N2 1 0.50188543 0.00000000 0.50000000 1
O O3 1 0.50158056 0.50000000 0.00000000 1
O O4 1 0.00209607 0.50000000 0.50000000 1
| KAlO2N | 1.02 | 1.029619 | 0 | 0 | 25 | 123 | # generated using pymatgen
data_KAlNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94076175
_cell_length_b 3.94076175
_cell_length_c 3.94076175
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAlNO2
_chemical_formula_sum 'K1 Al1 N1 O2'
_cell_volume 61.19846617
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Al Al1 1 0.50000000 0.50000000 0.50000000 1.0
N N2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.00000000 0.50000000 0.50000000 1.0
O O4 1 0.50000000 0.00000000 0.50000000 1.0
| [
19,
13,
7,
8,
8
] | 5 | [
[
0.00123967,
0,
0
],
[
0.5020753,
0.5,
0.5
],
[
0.50188543,
0,
0.5
],
[
0.50158056,
0.5,
0
],
[
0.00209607,
0.5,
0.5
]
] | [
[
3.94076175,
0,
2.4130206316699113e-16
],
[
6.337228227154338e-16,
3.94076175,
2.4130206316699113e-16
],
[
0,
0,
3.94076175
]
] | [
true,
true,
true
] |
15,729 | # generated using pymatgen
data_NiGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78700196
_cell_length_b 3.78700196
_cell_length_c 3.78700196
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiGeO3
_chemical_formula_sum 'Ni1 Ge1 O3'
_cell_volume 54.31084883
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17923389 -0.00000000 -0.00000000 1
Ni Ni1 1 0.53000328 0.50000000 0.50000000 1
O O2 1 0.46143468 0.00000000 0.50000000 1
O O3 1 0.46143468 0.50000000 -0.00000000 1
O O4 1 0.01561644 0.50000000 0.50000000 1
| GeNiO3 | 0.98 | 0.975488 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_NiGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78700196
_cell_length_b 3.78700196
_cell_length_c 3.78700196
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiGeO3
_chemical_formula_sum 'Ni1 Ge1 O3'
_cell_volume 54.31084873
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.50000000 0.53000328 1.0
Ge Ge1 1 0.00000000 0.00000000 0.17923389 1.0
O O2 1 0.00000000 0.50000000 0.46143468 1.0
O O3 1 0.50000000 0.00000000 0.46143468 1.0
O O4 1 0.50000000 0.50000000 0.01561644 1.0
| [
28,
32,
8,
8,
8
] | 5 | [
[
0.53000328,
0.5,
0.5
],
[
0.17923389,
0,
0
],
[
0.46143468,
0,
0.5
],
[
0.46143468,
0.5,
0
],
[
0.01561644,
0.5,
0.5
]
] | [
[
3.78700196,
0,
2.3188699143393767e-16
],
[
6.089963626245815e-16,
3.78700196,
2.3188699143393767e-16
],
[
0,
0,
3.78700196
]
] | [
true,
true,
true
] |
5,355 | # generated using pymatgen
data_KSbNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28726797
_cell_length_b 4.28726797
_cell_length_c 4.28726797
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSbNOF
_chemical_formula_sum 'K1 Sb1 N1 O1 F1'
_cell_volume 78.80284333
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00160061 0.00000000 0.00000000 1
Sb Sb1 1 0.50531945 0.50000000 0.50000000 1
F F2 1 0.49982846 0.00000000 0.50000000 1
N N3 1 0.49963449 0.50000000 0.00000000 1
O O4 1 0.00349467 0.50000000 0.50000000 1
| KSbOFN | 1 | 0.825704 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_KSbNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28726797
_cell_length_b 4.28726797
_cell_length_c 4.28726797
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSbNOF
_chemical_formula_sum 'K1 Sb1 N1 O1 F1'
_cell_volume 78.80284338
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00160061 1.0
Sb Sb1 1 0.50000000 0.50000000 0.50531945 1.0
N N2 1 0.50000000 0.00000000 0.49963449 1.0
O O3 1 0.50000000 0.50000000 0.00349467 1.0
F F4 1 0.00000000 0.50000000 0.49982846 1.0
| [
19,
51,
7,
8,
9
] | 5 | [
[
0.00160061,
0,
0
],
[
0.50531945,
0.5,
0.5
],
[
0.49963449,
0.5,
0
],
[
0.00349467,
0.5,
0.5
],
[
0.49982846,
0,
0.5
]
] | [
[
4.28726797,
0,
2.6251944982737354e-16
],
[
6.894452727790174e-16,
4.28726797,
2.6251944982737354e-16
],
[
0,
0,
4.28726797
]
] | [
true,
true,
true
] |
7,707 | # generated using pymatgen
data_AlWN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74625699
_cell_length_b 3.74625699
_cell_length_c 3.74625699
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlWN2O
_chemical_formula_sum 'Al1 W1 N2 O1'
_cell_volume 52.57662446
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.00440356 0.00000000 -0.00000000 1
Al Al1 1 0.33080430 0.50000000 0.50000000 1
N N2 1 0.26302828 0.00000000 0.50000000 1
N N3 1 0.26302828 0.50000000 -0.00000000 1
O O4 1 -0.19276717 0.50000000 0.50000000 1
| WAlON2 | 0.98 | 0.970888 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_AlWN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74625699
_cell_length_b 3.74625699
_cell_length_c 3.74625699
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlWN2O
_chemical_formula_sum 'Al1 W1 N2 O1'
_cell_volume 52.57662433
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.50000000 0.33080430 1.0
W W1 1 0.00000000 0.00000000 0.99559644 1.0
N N2 1 0.00000000 0.50000000 0.26302828 1.0
N N3 1 0.50000000 0.00000000 0.26302828 1.0
O O4 1 0.50000000 0.50000000 0.80723283 1.0
| [
13,
74,
7,
7,
8
] | 5 | [
[
0.3308043,
0.5,
0.5
],
[
0.99559644,
0,
0
],
[
0.26302828,
0,
0.5
],
[
0.26302828,
0.5,
0
],
[
0.80723283,
0.5,
0.5
]
] | [
[
3.74625699,
0,
2.293920815793449e-16
],
[
6.02444071712842e-16,
3.74625699,
2.293920815793449e-16
],
[
0,
0,
3.74625699
]
] | [
true,
true,
true
] |
15,540 | # generated using pymatgen
data_CsBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44241179
_cell_length_b 4.44241179
_cell_length_c 4.44241179
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBO3
_chemical_formula_sum 'Cs1 B1 O3'
_cell_volume 87.67109677
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00041590 -0.00000000 0.00000000 1
Cs Cs1 1 0.50404619 0.50000000 0.50000000 1
O O2 1 0.50094488 -0.00000000 0.50000000 1
O O3 1 0.50094488 0.50000000 0.00000000 1
O O4 1 0.00358029 0.50000000 0.50000000 1
| BCsO3 | 3.58 | 3.578135 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CsBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44241179
_cell_length_b 4.44241179
_cell_length_c 4.44241179
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBO3
_chemical_formula_sum 'Cs1 B1 O3'
_cell_volume 87.67109668
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50404619 1.0
B B1 1 0.00000000 0.00000000 0.00041590 1.0
O O2 1 0.00000000 0.50000000 0.50094488 1.0
O O3 1 0.50000000 0.00000000 0.50094488 1.0
O O4 1 0.50000000 0.50000000 0.00358029 1.0
| [
55,
5,
8,
8,
8
] | 5 | [
[
0.50404619,
0.5,
0.5
],
[
0.0004159,
0,
0
],
[
0.50094488,
0,
0.5
],
[
0.50094488,
0.5,
0
],
[
0.00358029,
0.5,
0.5
]
] | [
[
4.44241179,
0,
2.7201926895589823e-16
],
[
7.14394301868953e-16,
4.44241179,
2.7201926895589823e-16
],
[
0,
0,
4.44241179
]
] | [
true,
true,
true
] |
18,488 | # generated using pymatgen
data_SbMoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02715121
_cell_length_b 4.02715121
_cell_length_c 4.02715121
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbMoN3
_chemical_formula_sum 'Sb1 Mo1 N3'
_cell_volume 65.31212457
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 0.50000000 0.50000000 0.50000000 1
N N2 1 0.50000000 0.00000000 0.50000000 1
N N3 1 0.50000000 0.50000000 0.00000000 1
N N4 1 0.00000000 0.50000000 0.50000000 1
| SbMoN3 | 1 | 0.992444 | 0 | 0 | 221 | 221 | # generated using pymatgen
data_SbMoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02715121
_cell_length_b 4.02715121
_cell_length_c 4.02715121
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbMoN3
_chemical_formula_sum 'Sb1 Mo1 N3'
_cell_volume 65.31212435
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo1 1 0.50000000 0.50000000 0.50000000 1.0
N N2 1 0.50000000 0.00000000 0.50000000 1.0
N N3 1 0.50000000 0.50000000 0.00000000 1.0
N N4 1 0.00000000 0.50000000 0.50000000 1.0
| [
51,
42,
7,
7,
7
] | 5 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | [
[
4.02715121,
0,
2.4659189195044457e-16
],
[
6.476153074473673e-16,
4.02715121,
2.4659189195044457e-16
],
[
0,
0,
4.02715121
]
] | [
true,
true,
true
] |
16,376 | # generated using pymatgen
data_ScPdN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97563447
_cell_length_b 3.97563447
_cell_length_c 3.97563447
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScPdN3
_chemical_formula_sum 'Sc1 Pd1 N3'
_cell_volume 62.83756425
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.00803584 -0.00000000 -0.00000000 1
Pd Pd1 1 0.39882874 0.50000000 0.50000000 1
N N2 1 0.22842283 -0.00000000 0.50000000 1
N N3 1 0.22842283 0.50000000 0.00000000 1
N N4 1 -0.12472123 0.50000000 0.50000000 1
| ScPdN3 | 1.54 | 1.534499 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_ScPdN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97563447
_cell_length_b 3.97563447
_cell_length_c 3.97563447
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScPdN3
_chemical_formula_sum 'Sc1 Pd1 N3'
_cell_volume 62.83756424
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.99196416 1.0
Pd Pd1 1 0.50000000 0.50000000 0.39882874 1.0
N N2 1 0.00000000 0.50000000 0.22842283 1.0
N N3 1 0.50000000 0.00000000 0.22842283 1.0
N N4 1 0.50000000 0.50000000 0.87527877 1.0
| [
21,
46,
7,
7,
7
] | 5 | [
[
0.99196416,
0,
0
],
[
0.39882874,
0.5,
0.5
],
[
0.22842283,
0,
0.5
],
[
0.22842283,
0.5,
0
],
[
0.87527877,
0.5,
0.5
]
] | [
[
3.97563447,
0,
2.434374014132692e-16
],
[
6.39330783804217e-16,
3.97563447,
2.434374014132692e-16
],
[
0,
0,
3.97563447
]
] | [
true,
true,
true
] |
5,997 | # generated using pymatgen
data_NaSrN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49334751
_cell_length_b 4.49334751
_cell_length_c 4.49334751
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSrN2O
_chemical_formula_sum 'Na1 Sr1 N2 O1'
_cell_volume 90.72145866
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26313207 -0.00000000 0.00000000 1
Sr Sr1 1 0.75961196 0.50000000 0.50000000 1
N N2 1 0.32943283 0.00000000 0.50000000 1
N N3 1 0.32943283 0.50000000 -0.00000000 1
O O4 1 0.26327945 0.50000000 0.50000000 1
| NaSrON2 | 2.8 | 1.953993 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_NaSrN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49334751
_cell_length_b 4.49334751
_cell_length_c 4.49334751
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSrN2O
_chemical_formula_sum 'Na1 Sr1 N2 O1'
_cell_volume 90.72145839
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.26313207 1.0
Sr Sr1 1 0.50000000 0.50000000 0.75961196 1.0
N N2 1 0.00000000 0.50000000 0.32943283 1.0
N N3 1 0.50000000 0.00000000 0.32943283 1.0
O O4 1 0.50000000 0.50000000 0.26327945 1.0
| [
11,
38,
7,
7,
8
] | 5 | [
[
0.26313207,
0,
0
],
[
0.75961196,
0.5,
0.5
],
[
0.32943283,
0,
0.5
],
[
0.32943283,
0.5,
0
],
[
0.26327945,
0.5,
0.5
]
] | [
[
4.49334751,
0,
2.7513818227891153e-16
],
[
7.225853903699117e-16,
4.49334751,
2.7513818227891153e-16
],
[
0,
0,
4.49334751
]
] | [
true,
true,
true
] |
2,904 | # generated using pymatgen
data_HfGeNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21236522
_cell_length_b 4.21236522
_cell_length_c 4.21236522
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGeNOF
_chemical_formula_sum 'Hf1 Ge1 N1 O1 F1'
_cell_volume 74.74429607
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00049928 0.00000000 0.00000000 1
Hf Hf1 1 0.50710005 0.50000000 0.50000000 1
F F2 1 0.49986561 0.00000000 0.50000000 1
N N3 1 0.49883475 0.50000000 0.00000000 1
O O4 1 0.00389651 0.50000000 0.50000000 1
| GeHfOFN | 0.74 | 0.742952 | 1.2 | 0.6 | 25 | 25 | # generated using pymatgen
data_HfGeNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21236522
_cell_length_b 4.21236522
_cell_length_c 4.21236522
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGeNOF
_chemical_formula_sum 'Hf1 Ge1 N1 O1 F1'
_cell_volume 74.74429586
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50710005 1.0
Ge Ge1 1 0.00000000 0.00000000 0.00049928 1.0
N N2 1 0.50000000 0.00000000 0.49883475 1.0
O O3 1 0.50000000 0.50000000 0.00389651 1.0
F F4 1 0.00000000 0.50000000 0.49986561 1.0
| [
72,
32,
7,
8,
9
] | 5 | [
[
0.50710005,
0.5,
0.5
],
[
0.00049928,
0,
0
],
[
0.49883475,
0.5,
0
],
[
0.00389651,
0.5,
0.5
],
[
0.49986561,
0,
0.5
]
] | [
[
4.21236522,
0,
2.579329791756318e-16
],
[
6.773999918992107e-16,
4.21236522,
2.579329791756318e-16
],
[
0,
0,
4.21236522
]
] | [
true,
true,
true
] |
14,720 | # generated using pymatgen
data_BaCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92163716
_cell_length_b 3.92163716
_cell_length_c 3.92163716
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCrO3
_chemical_formula_sum 'Ba1 Cr1 O3'
_cell_volume 60.31179140
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00226765 0.00000000 -0.00000000 1
Cr Cr1 1 0.50409552 0.50000000 0.50000000 1
O O2 1 0.50174651 -0.00000000 0.50000000 1
O O3 1 0.50174651 0.50000000 0.00000000 1
O O4 1 -0.00120297 0.50000000 0.50000000 1
| BaCrO3 | -0.14 | -0.144155 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_BaCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92163716
_cell_length_b 3.92163716
_cell_length_c 3.92163716
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCrO3
_chemical_formula_sum 'Ba1 Cr1 O3'
_cell_volume 60.31179129
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00226765 1.0
Cr Cr1 1 0.50000000 0.50000000 0.50409552 1.0
O O2 1 0.00000000 0.50000000 0.50174651 1.0
O O3 1 0.50000000 0.00000000 0.50174651 1.0
O O4 1 0.50000000 0.50000000 0.99879703 1.0
| [
56,
24,
8,
8,
8
] | 5 | [
[
0.00226765,
0,
0
],
[
0.50409552,
0.5,
0.5
],
[
0.50174651,
0,
0.5
],
[
0.50174651,
0.5,
0
],
[
0.99879703,
0.5,
0.5
]
] | [
[
3.92163716,
0,
2.4013101977056585e-16
],
[
6.306473540809559e-16,
3.92163716,
2.4013101977056585e-16
],
[
0,
0,
3.92163716
]
] | [
true,
true,
true
] |
6,642 | # generated using pymatgen
data_ScOsN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04498525
_cell_length_b 4.04498525
_cell_length_c 4.04498525
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScOsN2O
_chemical_formula_sum 'Sc1 Os1 N2 O1'
_cell_volume 66.18366707
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 0.32757394 -0.00000000 -0.00000000 1
Sc Sc1 1 0.53024014 0.50000000 0.50000000 1
N N2 1 0.34746075 0.00000000 0.50000000 1
N N3 1 0.34746075 0.50000000 -0.00000000 1
O O4 1 0.00088159 0.50000000 0.50000000 1
| OsScON2 | 1.24 | 1.245491 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_ScOsN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04498525
_cell_length_b 4.04498525
_cell_length_c 4.04498525
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScOsN2O
_chemical_formula_sum 'Sc1 Os1 N2 O1'
_cell_volume 66.18366711
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.50000000 0.53024014 1.0
Os Os1 1 0.00000000 0.00000000 0.32757394 1.0
N N2 1 0.00000000 0.50000000 0.34746075 1.0
N N3 1 0.50000000 0.00000000 0.34746075 1.0
O O4 1 0.50000000 0.50000000 0.00088159 1.0
| [
21,
76,
7,
7,
8
] | 5 | [
[
0.53024014,
0.5,
0.5
],
[
0.32757394,
0,
0
],
[
0.34746075,
0,
0.5
],
[
0.34746075,
0.5,
0
],
[
0.00088159,
0.5,
0.5
]
] | [
[
4.04498525,
0,
2.476839119505378e-16
],
[
6.504832398132911e-16,
4.04498525,
2.476839119505378e-16
],
[
0,
0,
4.04498525
]
] | [
true,
true,
true
] |
14,693 | # generated using pymatgen
data_BiIrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08529118
_cell_length_b 4.08529118
_cell_length_c 4.08529118
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiIrO3
_chemical_formula_sum 'Bi1 Ir1 O3'
_cell_volume 68.18189196
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.11781798 0.00000000 -0.00000000 1
Ir Ir1 1 0.53760743 0.50000000 0.50000000 1
O O2 1 0.44817280 -0.00000000 0.50000000 1
O O3 1 0.44817280 0.50000000 -0.00000000 1
O O4 1 0.03569007 0.50000000 0.50000000 1
| BiIrO3 | 1.04 | 1.048027 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_BiIrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08529118
_cell_length_b 4.08529118
_cell_length_c 4.08529118
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiIrO3
_chemical_formula_sum 'Bi1 Ir1 O3'
_cell_volume 68.18189212
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.00000000 0.11781798 1.0
Ir Ir1 1 0.50000000 0.50000000 0.53760743 1.0
O O2 1 0.00000000 0.50000000 0.44817280 1.0
O O3 1 0.50000000 0.00000000 0.44817280 1.0
O O4 1 0.50000000 0.50000000 0.03569007 1.0
| [
83,
77,
8,
8,
8
] | 5 | [
[
0.11781798,
0,
0
],
[
0.53760743,
0.5,
0.5
],
[
0.4481728,
0,
0.5
],
[
0.4481728,
0.5,
0
],
[
0.03569007,
0.5,
0.5
]
] | [
[
4.08529118,
0,
2.5015193835859565e-16
],
[
6.569649277082192e-16,
4.08529118,
2.5015193835859565e-16
],
[
0,
0,
4.08529118
]
] | [
true,
true,
true
] |
13,367 | # generated using pymatgen
data_CaOsO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13401014
_cell_length_b 4.13401014
_cell_length_c 4.13401014
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaOsO2F
_chemical_formula_sum 'Ca1 Os1 O2 F1'
_cell_volume 70.65039817
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00033517 0.00000000 0.00000000 1
Os Os1 1 0.50537344 0.50000000 0.50000000 1
F F2 1 0.49986764 0.00000000 0.50000000 1
O O3 1 0.50005494 0.50000000 0.00000000 1
O O4 1 0.00507996 0.50000000 0.50000000 1
| CaOsO2F | 1.22 | 1.147023 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CaOsO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13401014
_cell_length_b 4.13401014
_cell_length_c 4.13401014
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaOsO2F
_chemical_formula_sum 'Ca1 Os1 O2 F1'
_cell_volume 70.65039798
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00033517 1.0
Os Os1 1 0.50000000 0.50000000 0.50537344 1.0
O O2 1 0.50000000 0.00000000 0.50005494 1.0
O O3 1 0.50000000 0.50000000 0.00507996 1.0
F F4 1 0.00000000 0.50000000 0.49986764 1.0
| [
20,
76,
8,
8,
9
] | 5 | [
[
0.00033517,
0,
0
],
[
0.50537344,
0.5,
0.5
],
[
0.50005494,
0.5,
0
],
[
0.00507996,
0.5,
0.5
],
[
0.49986764,
0,
0.5
]
] | [
[
4.13401014,
0,
2.531351142796851e-16
],
[
6.647995340126883e-16,
4.13401014,
2.531351142796851e-16
],
[
0,
0,
4.13401014
]
] | [
true,
true,
true
] |
7,266 | # generated using pymatgen
data_YNiN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75756946
_cell_length_b 3.75756946
_cell_length_c 3.75756946
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YNiN2O
_chemical_formula_sum 'Y1 Ni1 N2 O1'
_cell_volume 53.05435682
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01310532 0.00000000 0.00000000 1
Ni Ni1 1 0.51141223 0.50000000 0.50000000 1
N N2 1 0.49982085 0.00000000 0.50000000 1
N N3 1 0.49982085 0.50000000 0.00000000 1
O O4 1 0.00809811 0.50000000 0.50000000 1
| YNiON2 | 1.12 | 1.108097 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_YNiN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75756946
_cell_length_b 3.75756946
_cell_length_c 3.75756946
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YNiN2O
_chemical_formula_sum 'Y1 Ni1 N2 O1'
_cell_volume 53.05435662
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01310532 1.0
Ni Ni1 1 0.50000000 0.50000000 0.51141223 1.0
N N2 1 0.00000000 0.50000000 0.49982085 1.0
N N3 1 0.50000000 0.00000000 0.49982085 1.0
O O4 1 0.50000000 0.50000000 0.00809811 1.0
| [
39,
28,
7,
7,
8
] | 5 | [
[
0.01310532,
0,
0
],
[
0.51141223,
0.5,
0.5
],
[
0.49982085,
0,
0.5
],
[
0.49982085,
0.5,
0
],
[
0.00809811,
0.5,
0.5
]
] | [
[
3.75756946,
0,
2.300847705881424e-16
],
[
6.042632556359208e-16,
3.75756946,
2.300847705881424e-16
],
[
0,
0,
3.75756946
]
] | [
true,
true,
true
] |
9,102 | # generated using pymatgen
data_SrInSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23933582
_cell_length_b 5.23933582
_cell_length_c 5.23933582
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrInSO2
_chemical_formula_sum 'Sr1 In1 S1 O2'
_cell_volume 143.82312035
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00044863 -0.00000000 0.00000000 1
Sr Sr1 1 0.50767877 0.50000000 0.50000000 1
S S2 1 0.49881690 -0.00000000 0.50000000 1
O O3 1 0.50045874 0.50000000 0.00000000 1
O O4 1 0.00235233 0.50000000 0.50000000 1
| InSrO2S | 1.92 | 1.73707 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_SrInSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23933582
_cell_length_b 5.23933582
_cell_length_c 5.23933582
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrInSO2
_chemical_formula_sum 'Sr1 In1 S1 O2'
_cell_volume 143.82312057
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.50767877 1.0
In In1 1 0.00000000 0.00000000 0.00044863 1.0
S S2 1 0.00000000 0.50000000 0.49881690 1.0
O O3 1 0.50000000 0.00000000 0.50045874 1.0
O O4 1 0.50000000 0.50000000 0.00235233 1.0
| [
38,
49,
16,
8,
8
] | 5 | [
[
0.50767877,
0.5,
0.5
],
[
0.00044863,
0,
0
],
[
0.4988169,
0,
0.5
],
[
0.50045874,
0.5,
0
],
[
0.00235233,
0.5,
0.5
]
] | [
[
5.23933582,
0,
3.2081679208105366e-16
],
[
8.425494601404112e-16,
5.23933582,
3.2081679208105366e-16
],
[
0,
0,
5.23933582
]
] | [
true,
true,
true
] |
980 | # generated using pymatgen
data_Mn2NO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65428975
_cell_length_b 3.65428975
_cell_length_c 3.65428975
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2NO2
_chemical_formula_sum 'Mn2 N1 O2'
_cell_volume 48.79877707
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00242385 -0.00000000 0.00000000 1
Mn Mn1 1 0.50199304 0.50000000 0.50000000 1
N N2 1 0.50214197 -0.00000000 0.50000000 1
O O3 1 0.50053302 0.50000000 0.00000000 1
O O4 1 0.00198094 0.50000000 0.50000000 1
| MnMnO2N | 0.78 | 0.777676 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_Mn2NO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65428975
_cell_length_b 3.65428975
_cell_length_c 3.65428975
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2NO2
_chemical_formula_sum 'Mn2 N1 O2'
_cell_volume 48.79877716
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00242385 1.0
Mn Mn1 1 0.50000000 0.50000000 0.50199304 1.0
N N2 1 0.00000000 0.50000000 0.50214197 1.0
O O3 1 0.50000000 0.00000000 0.50053302 1.0
O O4 1 0.50000000 0.50000000 0.00198094 1.0
| [
25,
25,
7,
8,
8
] | 5 | [
[
0.00242385,
0,
0
],
[
0.50199304,
0.5,
0.5
],
[
0.50214197,
0,
0.5
],
[
0.50053302,
0.5,
0
],
[
0.00198094,
0.5,
0.5
]
] | [
[
3.65428975,
0,
2.237607122747241e-16
],
[
5.876546115456173e-16,
3.65428975,
2.237607122747241e-16
],
[
0,
0,
3.65428975
]
] | [
true,
true,
true
] |
15,102 | # generated using pymatgen
data_Tl2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29851879
_cell_length_b 4.29851879
_cell_length_c 4.29851879
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2O3
_chemical_formula_sum 'Tl2 O3'
_cell_volume 79.42486582
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00303693 -0.00000000 0.00000000 1
Tl Tl1 1 0.50209204 0.50000000 0.50000000 1
O O2 1 0.50267635 -0.00000000 0.50000000 1
O O3 1 0.50267635 0.50000000 0.00000000 1
O O4 1 0.00265740 0.50000000 0.50000000 1
| TlTlO3 | 1.48 | 1.475207 | 0 | 0 | 99 | 221 | # generated using pymatgen
data_Tl2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29851879
_cell_length_b 4.29851879
_cell_length_c 4.29851879
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2O3
_chemical_formula_sum 'Tl2 O3'
_cell_volume 79.42486558
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.50000000 0.00000000 1.0
O O3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.00000000 0.00000000 1.0
| [
81,
81,
8,
8,
8
] | 5 | [
[
0.00303693,
0,
0
],
[
0.50209204,
0.5,
0.5
],
[
0.50267635,
0,
0.5
],
[
0.50267635,
0.5,
0
],
[
0.0026574,
0.5,
0.5
]
] | [
[
4.29851879,
0,
2.632083638624127e-16
],
[
6.912545426259609e-16,
4.29851879,
2.632083638624127e-16
],
[
0,
0,
4.29851879
]
] | [
true,
true,
true
] |
11,009 | # generated using pymatgen
data_NaTiO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90476497
_cell_length_b 3.90476497
_cell_length_c 3.90476497
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTiO2F
_chemical_formula_sum 'Na1 Ti1 O2 F1'
_cell_volume 59.53669138
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00556928 0.00000000 0.00000000 1
Ti Ti1 1 0.53344735 0.50000000 0.50000000 1
F F2 1 0.49529332 0.00000000 0.50000000 1
O O3 1 0.49664499 0.50000000 0.00000000 1
O O4 1 -0.00944607 0.50000000 0.50000000 1
| NaTiO2F | 0.22 | 0.127317 | 4 | 3.2 | 25 | 25 | # generated using pymatgen
data_NaTiO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90476497
_cell_length_b 3.90476497
_cell_length_c 3.90476497
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTiO2F
_chemical_formula_sum 'Na1 Ti1 O2 F1'
_cell_volume 59.53669134
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00556928 1.0
Ti Ti1 1 0.50000000 0.50000000 0.53344735 1.0
O O2 1 0.50000000 0.00000000 0.49664499 1.0
O O3 1 0.50000000 0.50000000 0.99055393 1.0
F F4 1 0.00000000 0.50000000 0.49529332 1.0
| [
11,
22,
8,
8,
9
] | 5 | [
[
0.00556928,
0,
0
],
[
0.53344735,
0.5,
0.5
],
[
0.49664499,
0.5,
0
],
[
0.99055393,
0.5,
0.5
],
[
0.49529332,
0,
0.5
]
] | [
[
3.90476497,
0,
2.3909789609666054e-16
],
[
6.279340989920911e-16,
3.90476497,
2.3909789609666054e-16
],
[
0,
0,
3.90476497
]
] | [
true,
true,
true
] |
18,323 | # generated using pymatgen
data_AlCuN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76431625
_cell_length_b 3.76431625
_cell_length_c 3.76431625
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCuN3
_chemical_formula_sum 'Al1 Cu1 N3'
_cell_volume 53.34065046
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00026439 -0.00000000 0.00000000 1
Al Al1 1 0.50186691 0.50000000 0.50000000 1
N N2 1 0.50241440 0.00000000 0.50000000 1
N N3 1 0.50241440 0.50000000 -0.00000000 1
N N4 1 0.00219605 0.50000000 0.50000000 1
| CuAlN3 | 1.92 | 1.925196 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_AlCuN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76431625
_cell_length_b 3.76431625
_cell_length_c 3.76431625
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCuN3
_chemical_formula_sum 'Al1 Cu1 N3'
_cell_volume 53.34065047
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.50000000 0.50186691 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00026439 1.0
N N2 1 0.00000000 0.50000000 0.50241440 1.0
N N3 1 0.50000000 0.00000000 0.50241440 1.0
N N4 1 0.50000000 0.50000000 0.00219605 1.0
| [
13,
29,
7,
7,
7
] | 5 | [
[
0.50186691,
0.5,
0.5
],
[
0.00026439,
0,
0
],
[
0.5024144,
0,
0.5
],
[
0.5024144,
0.5,
0
],
[
0.00219605,
0.5,
0.5
]
] | [
[
3.76431625,
0,
2.3049789232704336e-16
],
[
6.053482222170819e-16,
3.76431625,
2.3049789232704336e-16
],
[
0,
0,
3.76431625
]
] | [
true,
true,
true
] |
1,777 | # generated using pymatgen
data_LaRuNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52903110
_cell_length_b 4.52903110
_cell_length_c 4.52903110
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaRuNO2
_chemical_formula_sum 'La1 Ru1 N1 O2'
_cell_volume 92.90004183
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru0 1 0.00046828 -0.00000000 -0.00000000 1
La La1 1 0.50477270 0.50000000 0.50000000 1
N N2 1 0.50023834 -0.00000000 0.50000000 1
O O3 1 0.49939294 0.50000000 0.00000000 1
O O4 1 0.00462689 0.50000000 0.50000000 1
| RuLaO2N | 2.34 | 2.336852 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_LaRuNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52903110
_cell_length_b 4.52903110
_cell_length_c 4.52903110
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaRuNO2
_chemical_formula_sum 'La1 Ru1 N1 O2'
_cell_volume 92.90004166
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.50477270 1.0
Ru Ru1 1 0.00000000 0.00000000 0.00046828 1.0
N N2 1 0.00000000 0.50000000 0.50023834 1.0
O O3 1 0.50000000 0.00000000 0.49939294 1.0
O O4 1 0.50000000 0.50000000 0.00462689 1.0
| [
57,
44,
7,
8,
8
] | 5 | [
[
0.5047727,
0.5,
0.5
],
[
0.00046828,
0,
0
],
[
0.50023834,
0,
0.5
],
[
0.49939294,
0.5,
0
],
[
0.00462689,
0.5,
0.5
]
] | [
[
4.5290311,
0,
2.773231719926908e-16
],
[
7.283237492999891e-16,
4.5290311,
2.773231719926908e-16
],
[
0,
0,
4.5290311
]
] | [
true,
true,
true
] |
13,106 | # generated using pymatgen
data_MnGaO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92267270
_cell_length_b 3.92267270
_cell_length_c 3.92267270
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGaO2F
_chemical_formula_sum 'Mn1 Ga1 O2 F1'
_cell_volume 60.35958152
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11909587 0.00000000 0.00000000 1
Ga Ga1 1 0.50863677 0.50000000 0.50000000 1
F F2 1 0.47738610 0.00000000 0.50000000 1
O O3 1 0.42634466 0.50000000 0.00000000 1
O O4 1 -0.00699546 0.50000000 0.50000000 1
| MnGaO2F | 0.44 | 0.311103 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_MnGaO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92267270
_cell_length_b 3.92267270
_cell_length_c 3.92267270
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGaO2F
_chemical_formula_sum 'Mn1 Ga1 O2 F1'
_cell_volume 60.35958136
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.11909587 1.0
Ga Ga1 1 0.50000000 0.50000000 0.50863677 1.0
O O2 1 0.50000000 0.00000000 0.42634466 1.0
O O3 1 0.50000000 0.50000000 0.99300454 1.0
F F4 1 0.00000000 0.50000000 0.47738610 1.0
| [
25,
31,
8,
8,
9
] | 5 | [
[
0.11909587,
0,
0
],
[
0.50863677,
0.5,
0.5
],
[
0.42634466,
0.5,
0
],
[
0.99300454,
0.5,
0.5
],
[
0.4773861,
0,
0.5
]
] | [
[
3.9226727,
0,
2.401944283078853e-16
],
[
6.308138816138206e-16,
3.9226727,
2.401944283078853e-16
],
[
0,
0,
3.9226727
]
] | [
true,
true,
true
] |
14,265 | # generated using pymatgen
data_AlReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90975111
_cell_length_b 3.90975111
_cell_length_c 3.90975111
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlReO3
_chemical_formula_sum 'Al1 Re1 O3'
_cell_volume 59.76505644
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00125442 0.00000000 0.00000000 1
Re Re1 1 0.50239440 0.50000000 0.50000000 1
O O2 1 0.50245626 0.00000000 0.50000000 1
O O3 1 0.50245626 0.50000000 0.00000000 1
O O4 1 0.00198194 0.50000000 0.50000000 1
| AlReO3 | 1.24 | 1.233463 | 0 | 0 | 99 | 221 | # generated using pymatgen
data_AlReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90975111
_cell_length_b 3.90975111
_cell_length_c 3.90975111
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlReO3
_chemical_formula_sum 'Al1 Re1 O3'
_cell_volume 59.76505656
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.50000000 0.50000000 1.0
Re Re1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.50000000 0.00000000 1.0
O O3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.00000000 0.00000000 1.0
| [
13,
75,
8,
8,
8
] | 5 | [
[
0.00125442,
0,
0
],
[
0.5023944,
0.5,
0.5
],
[
0.50245626,
0,
0.5
],
[
0.50245626,
0.5,
0
],
[
0.00198194,
0.5,
0.5
]
] | [
[
3.90975111,
0,
2.394032091162156e-16
],
[
6.287359314589371e-16,
3.90975111,
2.394032091162156e-16
],
[
0,
0,
3.90975111
]
] | [
true,
true,
true
] |
63 | # generated using pymatgen
data_HfGeNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13982956
_cell_length_b 4.13982956
_cell_length_c 4.13982956
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGeNO2
_chemical_formula_sum 'Hf1 Ge1 N1 O2'
_cell_volume 70.94918047
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00034531 0.00000000 0.00000000 1
Hf Hf1 1 0.50514588 0.50000000 0.50000000 1
N N2 1 0.50028685 0.00000000 0.50000000 1
O O3 1 0.49982150 0.50000000 0.00000000 1
O O4 1 0.00448486 0.50000000 0.50000000 1
| GeHfO2N | 1 | 1.005989 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_HfGeNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13982956
_cell_length_b 4.13982956
_cell_length_c 4.13982956
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGeNO2
_chemical_formula_sum 'Hf1 Ge1 N1 O2'
_cell_volume 70.94918054
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50514588 1.0
Ge Ge1 1 0.00000000 0.00000000 0.00034531 1.0
N N2 1 0.00000000 0.50000000 0.50028685 1.0
O O3 1 0.50000000 0.00000000 0.49982150 1.0
O O4 1 0.50000000 0.50000000 0.00448486 1.0
| [
72,
32,
7,
8,
8
] | 5 | [
[
0.50514588,
0.5,
0.5
],
[
0.00034531,
0,
0
],
[
0.50028685,
0,
0.5
],
[
0.4998215,
0.5,
0
],
[
0.00448486,
0.5,
0.5
]
] | [
[
4.13982956,
0,
2.534914509834798e-16
],
[
6.657353681236863e-16,
4.13982956,
2.534914509834798e-16
],
[
0,
0,
4.13982956
]
] | [
true,
true,
true
] |
11,156 | # generated using pymatgen
data_TiCoO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77504517
_cell_length_b 3.77504517
_cell_length_c 3.77504517
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCoO2F
_chemical_formula_sum 'Ti1 Co1 O2 F1'
_cell_volume 53.79804030
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00030668 0.00000000 0.00000000 1
Co Co1 1 0.50421110 0.50000000 0.50000000 1
F F2 1 0.50007737 0.00000000 0.50000000 1
O O3 1 0.49996309 0.50000000 0.00000000 1
O O4 1 0.00451893 0.50000000 0.50000000 1
| TiCoO2F | 1.26 | 1.351431 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_TiCoO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77504517
_cell_length_b 3.77504517
_cell_length_c 3.77504517
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCoO2F
_chemical_formula_sum 'Ti1 Co1 O2 F1'
_cell_volume 53.79804050
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00030668 1.0
Co Co1 1 0.50000000 0.50000000 0.50421110 1.0
O O2 1 0.50000000 0.00000000 0.49996309 1.0
O O3 1 0.50000000 0.50000000 0.00451893 1.0
F F4 1 0.00000000 0.50000000 0.50007737 1.0
| [
22,
27,
8,
8,
9
] | 5 | [
[
0.00030668,
0,
0
],
[
0.5042111,
0.5,
0.5
],
[
0.49996309,
0.5,
0
],
[
0.00451893,
0.5,
0.5
],
[
0.50007737,
0,
0.5
]
] | [
[
3.77504517,
0,
2.311548492038588e-16
],
[
6.070735641429388e-16,
3.77504517,
2.311548492038588e-16
],
[
0,
0,
3.77504517
]
] | [
true,
true,
true
] |
377 | # generated using pymatgen
data_LaAsNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00915729
_cell_length_b 4.00915729
_cell_length_c 4.00915729
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAsNO2
_chemical_formula_sum 'La1 As1 N1 O2'
_cell_volume 64.44055719
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00344639 0.00000000 0.00000000 1
As As1 1 0.50874308 0.50000000 0.50000000 1
N N2 1 0.50040345 0.00000000 0.50000000 1
O O3 1 0.50156070 0.50000000 0.00000000 1
O O4 1 -0.00408292 0.50000000 0.50000000 1
| LaAsO2N | 0.6 | 0.60854 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_LaAsNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00915729
_cell_length_b 4.00915729
_cell_length_c 4.00915729
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAsNO2
_chemical_formula_sum 'La1 As1 N1 O2'
_cell_volume 64.44055696
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00344639 1.0
As As1 1 0.50000000 0.50000000 0.50874308 1.0
N N2 1 0.00000000 0.50000000 0.50040345 1.0
O O3 1 0.50000000 0.00000000 0.50156070 1.0
O O4 1 0.50000000 0.50000000 0.99591708 1.0
| [
57,
33,
7,
8,
8
] | 5 | [
[
0.00344639,
0,
0
],
[
0.50874308,
0.5,
0.5
],
[
0.50040345,
0,
0.5
],
[
0.5015607,
0.5,
0
],
[
0.99591708,
0.5,
0.5
]
] | [
[
4.00915729,
0,
2.4549008212383883e-16
],
[
6.447216644165203e-16,
4.00915729,
2.4549008212383883e-16
],
[
0,
0,
4.00915729
]
] | [
true,
true,
true
] |
4,681 | # generated using pymatgen
data_RbRhNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68983991
_cell_length_b 4.68983991
_cell_length_c 4.68983991
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbRhNOF
_chemical_formula_sum 'Rb1 Rh1 N1 O1 F1'
_cell_volume 103.15114515
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rh Rh0 1 0.00024944 0.00000000 0.00000000 1
Rb Rb1 1 0.50490477 0.50000000 0.50000000 1
F F2 1 0.49956009 0.00000000 0.50000000 1
N N3 1 0.49988021 0.50000000 0.00000000 1
O O4 1 0.00493318 0.50000000 0.50000000 1
| RhRbOFN | 3.36 | 3.360019 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_RbRhNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68983991
_cell_length_b 4.68983991
_cell_length_c 4.68983991
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbRhNOF
_chemical_formula_sum 'Rb1 Rh1 N1 O1 F1'
_cell_volume 103.15114529
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50490477 1.0
Rh Rh1 1 0.00000000 0.00000000 0.00024944 1.0
N N2 1 0.50000000 0.00000000 0.49988021 1.0
O O3 1 0.50000000 0.50000000 0.00493318 1.0
F F4 1 0.00000000 0.50000000 0.49956009 1.0
| [
37,
45,
7,
8,
9
] | 5 | [
[
0.50490477,
0.5,
0.5
],
[
0.00024944,
0,
0
],
[
0.49988021,
0.5,
0
],
[
0.00493318,
0.5,
0.5
],
[
0.49956009,
0,
0.5
]
] | [
[
4.68983991,
0,
2.8716987171475056e-16
],
[
7.5418377826284375e-16,
4.68983991,
2.8716987171475056e-16
],
[
0,
0,
4.68983991
]
] | [
true,
true,
true
] |
16,610 | # generated using pymatgen
data_GaRhN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89821789
_cell_length_b 3.89821789
_cell_length_c 3.89821789
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaRhN3
_chemical_formula_sum 'Ga1 Rh1 N3'
_cell_volume 59.23771927
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rh Rh0 1 0.00041404 0.00000000 0.00000000 1
Ga Ga1 1 0.50557161 0.50000000 0.50000000 1
N N2 1 0.49964647 0.00000000 0.50000000 1
N N3 1 0.49964647 0.50000000 0.00000000 1
N N4 1 0.00473943 0.50000000 0.50000000 1
| RhGaN3 | 2.18 | 2.182377 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_GaRhN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89821789
_cell_length_b 3.89821789
_cell_length_c 3.89821789
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaRhN3
_chemical_formula_sum 'Ga1 Rh1 N3'
_cell_volume 59.23771947
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.50000000 0.50557161 1.0
Rh Rh1 1 0.00000000 0.00000000 0.00041404 1.0
N N2 1 0.00000000 0.50000000 0.49964647 1.0
N N3 1 0.50000000 0.00000000 0.49964647 1.0
N N4 1 0.50000000 0.50000000 0.00473943 1.0
| [
31,
45,
7,
7,
7
] | 5 | [
[
0.50557161,
0.5,
0.5
],
[
0.00041404,
0,
0
],
[
0.49964647,
0,
0.5
],
[
0.49964647,
0.5,
0
],
[
0.00473943,
0.5,
0.5
]
] | [
[
3.89821789,
0,
2.3869700306837247e-16
],
[
6.268812482283667e-16,
3.89821789,
2.3869700306837247e-16
],
[
0,
0,
3.89821789
]
] | [
true,
true,
true
] |
9,561 | # generated using pymatgen
data_HgWSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47691459
_cell_length_b 4.47691459
_cell_length_c 4.47691459
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgWSO2
_chemical_formula_sum 'Hg1 W1 S1 O2'
_cell_volume 89.72974359
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00036570 0.00000000 0.00000000 1
Hg Hg1 1 0.50533087 0.50000000 0.50000000 1
S S2 1 0.49923472 0.00000000 0.50000000 1
O O3 1 0.50022877 0.50000000 0.00000000 1
O O4 1 0.00488546 0.50000000 0.50000000 1
| WHgO2S | 2.6 | 2.596097 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_HgWSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47691459
_cell_length_b 4.47691459
_cell_length_c 4.47691459
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgWSO2
_chemical_formula_sum 'Hg1 W1 S1 O2'
_cell_volume 89.72974368
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.50000000 0.50000000 0.50533087 1.0
W W1 1 0.00000000 0.00000000 0.00036570 1.0
S S2 1 0.00000000 0.50000000 0.49923472 1.0
O O3 1 0.50000000 0.00000000 0.50022877 1.0
O O4 1 0.50000000 0.50000000 0.00488546 1.0
| [
80,
74,
16,
8,
8
] | 5 | [
[
0.50533087,
0.5,
0.5
],
[
0.0003657,
0,
0
],
[
0.49923472,
0,
0.5
],
[
0.50022877,
0.5,
0
],
[
0.00488546,
0.5,
0.5
]
] | [
[
4.47691459,
0,
2.741319561349792e-16
],
[
7.199427752846792e-16,
4.47691459,
2.741319561349792e-16
],
[
0,
0,
4.47691459
]
] | [
true,
true,
true
] |
5,762 | # generated using pymatgen
data_CsRuN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09488570
_cell_length_b 4.09488570
_cell_length_c 4.09488570
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRuN2O
_chemical_formula_sum 'Cs1 Ru1 N2 O1'
_cell_volume 68.66340753
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00132395 -0.00000000 -0.00000000 1
Ru Ru1 1 0.50138715 0.50000000 0.50000000 1
N N2 1 0.50165680 0.00000000 0.50000000 1
N N3 1 0.50165680 0.50000000 0.00000000 1
O O4 1 0.00359741 0.50000000 0.50000000 1
| CsRuON2 | 1.88 | 1.258329 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CsRuN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09488570
_cell_length_b 4.09488570
_cell_length_c 4.09488570
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRuN2O
_chemical_formula_sum 'Cs1 Ru1 N2 O1'
_cell_volume 68.66340744
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00132395 1.0
Ru Ru1 1 0.50000000 0.50000000 0.50138715 1.0
N N2 1 0.00000000 0.50000000 0.50165680 1.0
N N3 1 0.50000000 0.00000000 0.50165680 1.0
O O4 1 0.50000000 0.50000000 0.00359741 1.0
| [
55,
44,
7,
7,
8
] | 5 | [
[
0.00132395,
0,
0
],
[
0.50138715,
0.5,
0.5
],
[
0.5016568,
0,
0.5
],
[
0.5016568,
0.5,
0
],
[
0.00359741,
0.5,
0.5
]
] | [
[
4.0948857,
0,
2.5073943326896343e-16
],
[
6.585078442006968e-16,
4.0948857,
2.5073943326896343e-16
],
[
0,
0,
4.0948857
]
] | [
true,
true,
true
] |
3,390 | # generated using pymatgen
data_ZnCoNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00710382
_cell_length_b 4.00710382
_cell_length_c 4.00710382
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCoNOF
_chemical_formula_sum 'Zn1 Co1 N1 O1 F1'
_cell_volume 64.34158949
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00035759 0.00000000 0.00000000 1
Zn Zn1 1 0.50574642 0.50000000 0.50000000 1
F F2 1 0.49951214 0.00000000 0.50000000 1
N N3 1 0.50000225 0.50000000 0.00000000 1
O O4 1 0.00453860 0.50000000 0.50000000 1
| CoZnOFN | 1.68 | 1.625207 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_ZnCoNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00710382
_cell_length_b 4.00710382
_cell_length_c 4.00710382
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCoNOF
_chemical_formula_sum 'Zn1 Co1 N1 O1 F1'
_cell_volume 64.34158929
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.50574642 1.0
Co Co1 1 0.00000000 0.00000000 0.00035759 1.0
N N2 1 0.50000000 0.00000000 0.50000225 1.0
O O3 1 0.50000000 0.50000000 0.00453860 1.0
F F4 1 0.00000000 0.50000000 0.49951214 1.0
| [
30,
27,
7,
8,
9
] | 5 | [
[
0.50574642,
0.5,
0.5
],
[
0.00035759,
0,
0
],
[
0.50000225,
0.5,
0
],
[
0.0045386,
0.5,
0.5
],
[
0.49951214,
0,
0.5
]
] | [
[
4.00710382,
0,
2.453643433507066e-16
],
[
6.443914412547772e-16,
4.00710382,
2.453643433507066e-16
],
[
0,
0,
4.00710382
]
] | [
true,
true,
true
] |
10,740 | # generated using pymatgen
data_CsCrSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45165497
_cell_length_b 4.45165497
_cell_length_c 4.45165497
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCrSO2
_chemical_formula_sum 'Cs1 Cr1 S1 O2'
_cell_volume 88.21947896
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.00813018 0.00000000 0.00000000 1
Cr Cr1 1 0.57597263 0.50000000 0.50000000 1
S S2 1 0.46209615 -0.00000000 0.50000000 1
O O3 1 0.51580817 0.50000000 -0.00000000 1
O O4 1 -0.03909283 0.50000000 0.50000000 1
| CsCrO2S | 1.04 | 0.577064 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CsCrSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45165497
_cell_length_b 4.45165497
_cell_length_c 4.45165497
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCrSO2
_chemical_formula_sum 'Cs1 Cr1 S1 O2'
_cell_volume 88.21947920
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.99186982 1.0
Cr Cr1 1 0.50000000 0.50000000 0.57597263 1.0
S S2 1 0.00000000 0.50000000 0.46209615 1.0
O O3 1 0.50000000 0.00000000 0.51580817 1.0
O O4 1 0.50000000 0.50000000 0.96090717 1.0
| [
55,
24,
16,
8,
8
] | 5 | [
[
0.99186982,
0,
0
],
[
0.57597263,
0.5,
0.5
],
[
0.46209615,
0,
0.5
],
[
0.51580817,
0.5,
0
],
[
0.96090717,
0.5,
0.5
]
] | [
[
4.45165497,
0,
2.7258525049594534e-16
],
[
7.158807185802567e-16,
4.45165497,
2.7258525049594534e-16
],
[
0,
0,
4.45165497
]
] | [
true,
true,
true
] |
17,730 | # generated using pymatgen
data_MgTeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97400145
_cell_length_b 3.97400145
_cell_length_c 3.97400145
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTeN3
_chemical_formula_sum 'Mg1 Te1 N3'
_cell_volume 62.76016314
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Te Te1 1 0.50000000 0.50000000 0.50000000 1
N N2 1 0.50000000 0.00000000 0.50000000 1
N N3 1 0.50000000 0.50000000 0.00000000 1
N N4 1 0.00000000 0.50000000 0.50000000 1
| MgTeN3 | 1.9 | 1.532979 | 0 | 0 | 221 | 221 | # generated using pymatgen
data_MgTeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97400145
_cell_length_b 3.97400145
_cell_length_c 3.97400145
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTeN3
_chemical_formula_sum 'Mg1 Te1 N3'
_cell_volume 62.76016312
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Te Te1 1 0.50000000 0.50000000 0.50000000 1.0
N N2 1 0.50000000 0.00000000 0.50000000 1.0
N N3 1 0.50000000 0.50000000 0.00000000 1.0
N N4 1 0.00000000 0.50000000 0.50000000 1.0
| [
12,
52,
7,
7,
7
] | 5 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | [
[
3.97400145,
0,
2.43337407777472e-16
],
[
6.390681741592795e-16,
3.97400145,
2.43337407777472e-16
],
[
0,
0,
3.97400145
]
] | [
true,
true,
true
] |
1,929 | # generated using pymatgen
data_KNbNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32036859
_cell_length_b 4.32036859
_cell_length_c 4.32036859
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNbNO2
_chemical_formula_sum 'K1 Nb1 N1 O2'
_cell_volume 80.64220615
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19846200 0.00000000 -0.00000000 1
K K1 1 0.70187654 0.50000000 0.50000000 1
N N2 1 0.18601990 -0.00000000 0.50000000 1
O O3 1 0.20251822 0.50000000 -0.00000000 1
O O4 1 0.20231886 0.50000000 0.50000000 1
| NbKO2N | 1.6 | 1.84579 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_KNbNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32036859
_cell_length_b 4.32036859
_cell_length_c 4.32036859
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNbNO2
_chemical_formula_sum 'K1 Nb1 N1 O2'
_cell_volume 80.64220608
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70187654 1.0
Nb Nb1 1 0.00000000 0.00000000 0.19846200 1.0
N N2 1 0.00000000 0.50000000 0.18601990 1.0
O O3 1 0.50000000 0.00000000 0.20251822 1.0
O O4 1 0.50000000 0.50000000 0.20231886 1.0
| [
19,
41,
7,
8,
8
] | 5 | [
[
0.70187654,
0.5,
0.5
],
[
0.198462,
0,
0
],
[
0.1860199,
0,
0.5
],
[
0.20251822,
0.5,
0
],
[
0.20231886,
0.5,
0.5
]
] | [
[
4.32036859,
0,
2.645462782440132e-16
],
[
6.947682584530513e-16,
4.32036859,
2.645462782440132e-16
],
[
0,
0,
4.32036859
]
] | [
true,
true,
true
] |
7,072 | # generated using pymatgen
data_TlAsN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93995469
_cell_length_b 3.93995469
_cell_length_c 3.93995469
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlAsN2O
_chemical_formula_sum 'Tl1 As1 N2 O1'
_cell_volume 61.16087382
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.08516945 0.00000000 0.00000000 1
As As1 1 0.53751416 0.50000000 0.50000000 1
N N2 1 0.45803365 0.00000000 0.50000000 1
N N3 1 0.45803365 0.50000000 0.00000000 1
O O4 1 -0.01064567 0.50000000 0.50000000 1
| TlAsON2 | 1.5 | 1.422187 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_TlAsN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93995469
_cell_length_b 3.93995469
_cell_length_c 3.93995469
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlAsN2O
_chemical_formula_sum 'Tl1 As1 N2 O1'
_cell_volume 61.16087390
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.08516945 1.0
As As1 1 0.50000000 0.50000000 0.53751416 1.0
N N2 1 0.00000000 0.50000000 0.45803365 1.0
N N3 1 0.50000000 0.00000000 0.45803365 1.0
O O4 1 0.50000000 0.50000000 0.98935433 1.0
| [
81,
33,
7,
7,
8
] | 5 | [
[
0.08516945,
0,
0
],
[
0.53751416,
0.5,
0.5
],
[
0.45803365,
0,
0.5
],
[
0.45803365,
0.5,
0
],
[
0.98935433,
0.5,
0.5
]
] | [
[
3.93995469,
0,
2.412526449947051e-16
],
[
6.33593037568869e-16,
3.93995469,
2.412526449947051e-16
],
[
0,
0,
3.93995469
]
] | [
true,
true,
true
] |
18,009 | # generated using pymatgen
data_MgRhN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88210286
_cell_length_b 3.88210286
_cell_length_c 3.88210286
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgRhN3
_chemical_formula_sum 'Mg1 Rh1 N3'
_cell_volume 58.50609535
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rh Rh0 1 0.00023792 0.00000000 0.00000000 1
Mg Mg1 1 0.50531119 0.50000000 0.50000000 1
N N2 1 0.49969353 0.00000000 0.50000000 1
N N3 1 0.49969353 0.50000000 0.00000000 1
N N4 1 0.00479766 0.50000000 0.50000000 1
| RhMgN3 | 2.78 | 2.410582 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_MgRhN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88210286
_cell_length_b 3.88210286
_cell_length_c 3.88210286
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgRhN3
_chemical_formula_sum 'Mg1 Rh1 N3'
_cell_volume 58.50609537
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50531119 1.0
Rh Rh1 1 0.00000000 0.00000000 0.00023792 1.0
N N2 1 0.00000000 0.50000000 0.49969353 1.0
N N3 1 0.50000000 0.00000000 0.49969353 1.0
N N4 1 0.50000000 0.50000000 0.00479766 1.0
| [
12,
45,
7,
7,
7
] | 5 | [
[
0.50531119,
0.5,
0.5
],
[
0.00023792,
0,
0
],
[
0.49969353,
0,
0.5
],
[
0.49969353,
0.5,
0
],
[
0.00479766,
0.5,
0.5
]
] | [
[
3.88210286,
0,
2.3771024207298927e-16
],
[
6.242897537540448e-16,
3.88210286,
2.3771024207298927e-16
],
[
0,
0,
3.88210286
]
] | [
true,
true,
true
] |
13,682 | # generated using pymatgen
data_TiNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75136861
_cell_length_b 3.75136861
_cell_length_c 3.75136861
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNiO3
_chemical_formula_sum 'Ti1 Ni1 O3'
_cell_volume 52.79213416
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17542610 -0.00000000 -0.00000000 1
Ni Ni1 1 0.49850862 0.50000000 0.50000000 1
O O2 1 0.43633423 0.00000000 0.50000000 1
O O3 1 0.43633423 0.50000000 -0.00000000 1
O O4 1 -0.01095799 0.50000000 0.50000000 1
| TiNiO3 | 1.04 | 1.030828 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_TiNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75136861
_cell_length_b 3.75136861
_cell_length_c 3.75136861
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNiO3
_chemical_formula_sum 'Ti1 Ni1 O3'
_cell_volume 52.79213431
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.17542610 1.0
Ni Ni1 1 0.50000000 0.50000000 0.49850862 1.0
O O2 1 0.00000000 0.50000000 0.43633423 1.0
O O3 1 0.50000000 0.00000000 0.43633423 1.0
O O4 1 0.50000000 0.50000000 0.98904201 1.0
| [
22,
28,
8,
8,
8
] | 5 | [
[
0.1754261,
0,
0
],
[
0.49850862,
0.5,
0.5
],
[
0.43633423,
0,
0.5
],
[
0.43633423,
0.5,
0
],
[
0.98904201,
0.5,
0.5
]
] | [
[
3.75136861,
0,
2.297050780329178e-16
],
[
6.032660829026961e-16,
3.75136861,
2.297050780329178e-16
],
[
0,
0,
3.75136861
]
] | [
true,
true,
true
] |
18,257 | # generated using pymatgen
data_AlSnN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18064881
_cell_length_b 4.18064881
_cell_length_c 4.18064881
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlSnN3
_chemical_formula_sum 'Al1 Sn1 N3'
_cell_volume 73.06864590
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68424809 0.00000000 0.00000000 1
Sn Sn1 1 0.86681074 0.50000000 0.50000000 1
N N2 1 0.74310724 -0.00000000 0.50000000 1
N N3 1 0.74310724 0.50000000 -0.00000000 1
N N4 1 0.35537336 0.50000000 0.50000000 1
| AlSnN3 | 1.54 | 1.548579 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_AlSnN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18064881
_cell_length_b 4.18064881
_cell_length_c 4.18064881
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlSnN3
_chemical_formula_sum 'Al1 Sn1 N3'
_cell_volume 73.06864608
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.68424809 1.0
Sn Sn1 1 0.50000000 0.50000000 0.86681074 1.0
N N2 1 0.00000000 0.50000000 0.74310724 1.0
N N3 1 0.50000000 0.00000000 0.74310724 1.0
N N4 1 0.50000000 0.50000000 0.35537336 1.0
| [
13,
50,
7,
7,
7
] | 5 | [
[
0.68424809,
0,
0
],
[
0.86681074,
0.5,
0.5
],
[
0.74310724,
0,
0.5
],
[
0.74310724,
0.5,
0
],
[
0.35537336,
0.5,
0.5
]
] | [
[
4.18064881,
0,
2.559909091762846e-16
],
[
6.722996041704677e-16,
4.18064881,
2.559909091762846e-16
],
[
0,
0,
4.18064881
]
] | [
true,
true,
true
] |
5,339 | # generated using pymatgen
data_CrGeNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85353523
_cell_length_b 3.85353523
_cell_length_c 3.85353523
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrGeNOF
_chemical_formula_sum 'Cr1 Ge1 N1 O1 F1'
_cell_volume 57.22397214
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00060539 0.00000000 0.00000000 1
Ge Ge1 1 0.50582775 0.50000000 0.50000000 1
F F2 1 0.49947250 0.00000000 0.50000000 1
N N3 1 0.49966537 0.50000000 0.00000000 1
O O4 1 0.00426337 0.50000000 0.50000000 1
| CrGeOFN | 0.94 | 0.874457 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CrGeNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85353523
_cell_length_b 3.85353523
_cell_length_c 3.85353523
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrGeNOF
_chemical_formula_sum 'Cr1 Ge1 N1 O1 F1'
_cell_volume 57.22397223
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00060539 1.0
Ge Ge1 1 0.50000000 0.50000000 0.50582775 1.0
N N2 1 0.50000000 0.00000000 0.49966537 1.0
O O3 1 0.50000000 0.50000000 0.00426337 1.0
F F4 1 0.00000000 0.50000000 0.49947250 1.0
| [
24,
32,
7,
8,
9
] | 5 | [
[
0.00060539,
0,
0
],
[
0.50582775,
0.5,
0.5
],
[
0.49966537,
0.5,
0
],
[
0.00426337,
0.5,
0.5
],
[
0.4994725,
0,
0.5
]
] | [
[
3.85353523,
0,
2.3596097924105296e-16
],
[
6.196957284689866e-16,
3.85353523,
2.3596097924105296e-16
],
[
0,
0,
3.85353523
]
] | [
true,
true,
true
] |
8,725 | # generated using pymatgen
data_TiAsSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36253155
_cell_length_b 4.36253155
_cell_length_c 4.36253155
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAsSO2
_chemical_formula_sum 'Ti1 As1 S1 O2'
_cell_volume 83.02631124
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.21153773 0.00000000 0.00000000 1
As As1 1 0.64324150 0.50000000 0.50000000 1
S S2 1 0.44328224 0.00000000 0.50000000 1
O O3 1 0.67552495 0.50000000 0.00000000 1
O O4 1 0.04771989 0.50000000 0.50000000 1
| TiAsO2S | 1.18 | 1.183641 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_TiAsSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36253155
_cell_length_b 4.36253155
_cell_length_c 4.36253155
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAsSO2
_chemical_formula_sum 'Ti1 As1 S1 O2'
_cell_volume 83.02631110
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.78846227 1.0
As As1 1 0.50000000 0.50000000 0.64324150 1.0
S S2 1 0.00000000 0.50000000 0.44328224 1.0
O O3 1 0.50000000 0.00000000 0.67552495 1.0
O O4 1 0.50000000 0.50000000 0.04771989 1.0
| [
22,
33,
16,
8,
8
] | 5 | [
[
0.78846227,
0,
0
],
[
0.6432415,
0.5,
0.5
],
[
0.44328224,
0,
0.5
],
[
0.67552495,
0.5,
0
],
[
0.04771989,
0.5,
0.5
]
] | [
[
4.36253155,
0,
2.671280149443421e-16
],
[
7.015485795483923e-16,
4.36253155,
2.671280149443421e-16
],
[
0,
0,
4.36253155
]
] | [
true,
true,
true
] |
2,376 | # generated using pymatgen
data_BeTlNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69493216
_cell_length_b 3.69493216
_cell_length_c 3.69493216
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeTlNO2
_chemical_formula_sum 'Be1 Tl1 N1 O2'
_cell_volume 50.44514857
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
Be Be1 1 0.51000000 0.50000000 0.50000000 1
N N2 1 0.50000000 0.00000000 0.50000000 1
O O3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
| TlBeO2N | 1.74 | 1.73352 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_BeTlNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69493216
_cell_length_b 3.69493216
_cell_length_c 3.69493216
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeTlNO2
_chemical_formula_sum 'Be1 Tl1 N1 O2'
_cell_volume 50.44514876
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.51000000 1.0
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1.0
N N2 1 0.00000000 0.50000000 0.50000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.50000000 0.00000000 1.0
| [
4,
81,
7,
8,
8
] | 5 | [
[
0.51,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | [
[
3.69493216,
0,
2.262493421405308e-16
],
[
5.941904095514617e-16,
3.69493216,
2.262493421405308e-16
],
[
0,
0,
3.69493216
]
] | [
true,
true,
true
] |
12,464 | # generated using pymatgen
data_AlTlO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35927706
_cell_length_b 4.35927706
_cell_length_c 4.35927706
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlTlO2F
_chemical_formula_sum 'Al1 Tl1 O2 F1'
_cell_volume 82.84063464
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00042534 0.00000000 0.00000000 1
Tl Tl1 1 0.50580480 0.50000000 0.50000000 1
F F2 1 0.49947335 0.00000000 0.50000000 1
O O3 1 0.49978595 0.50000000 0.00000000 1
O O4 1 0.00465164 0.50000000 0.50000000 1
| AlTlO2F | 2.02 | 1.947675 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_AlTlO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35927706
_cell_length_b 4.35927706
_cell_length_c 4.35927706
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlTlO2F
_chemical_formula_sum 'Al1 Tl1 O2 F1'
_cell_volume 82.84063444
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00042534 1.0
Tl Tl1 1 0.50000000 0.50000000 0.50580480 1.0
O O2 1 0.50000000 0.00000000 0.49978595 1.0
O O3 1 0.50000000 0.50000000 0.00465164 1.0
F F4 1 0.00000000 0.50000000 0.49947335 1.0
| [
13,
81,
8,
8,
9
] | 5 | [
[
0.00042534,
0,
0
],
[
0.5058048,
0.5,
0.5
],
[
0.49978595,
0.5,
0
],
[
0.00465164,
0.5,
0.5
],
[
0.49947335,
0,
0.5
]
] | [
[
4.35927706,
0,
2.669287349062742e-16
],
[
7.010252176401778e-16,
4.35927706,
2.669287349062742e-16
],
[
0,
0,
4.35927706
]
] | [
true,
true,
true
] |
8 | # generated using pymatgen
data_MgBiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08203222
_cell_length_b 4.08203222
_cell_length_c 4.08203222
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgBiNO2
_chemical_formula_sum 'Mg1 Bi1 N1 O2'
_cell_volume 68.01884982
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.11048037 0.00000000 0.00000000 1
Mg Mg1 1 0.52418669 0.50000000 0.50000000 1
N N2 1 0.39407048 0.00000000 0.50000000 1
O O3 1 0.45382465 0.50000000 -0.00000000 1
O O4 1 0.01052539 0.50000000 0.50000000 1
| BiMgO2N | 1.02 | 1.025956 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_MgBiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08203222
_cell_length_b 4.08203222
_cell_length_c 4.08203222
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgBiNO2
_chemical_formula_sum 'Mg1 Bi1 N1 O2'
_cell_volume 68.01885000
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.52418669 1.0
Bi Bi1 1 0.00000000 0.00000000 0.11048037 1.0
N N2 1 0.00000000 0.50000000 0.39407048 1.0
O O3 1 0.50000000 0.00000000 0.45382465 1.0
O O4 1 0.50000000 0.50000000 0.01052539 1.0
| [
12,
83,
7,
8,
8
] | 5 | [
[
0.52418669,
0.5,
0.5
],
[
0.11048037,
0,
0
],
[
0.39407048,
0,
0.5
],
[
0.45382465,
0.5,
0
],
[
0.01052539,
0.5,
0.5
]
] | [
[
4.08203222,
0,
2.4995238461196826e-16
],
[
6.564408469691802e-16,
4.08203222,
2.4995238461196826e-16
],
[
0,
0,
4.08203222
]
] | [
true,
true,
true
] |
9,036 | # generated using pymatgen
data_CsAgSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05669693
_cell_length_b 5.05669693
_cell_length_c 5.05669693
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAgSO2
_chemical_formula_sum 'Cs1 Ag1 S1 O2'
_cell_volume 129.30067041
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00044047 0.00000000 0.00000000 1
Cs Cs1 1 0.50612283 0.50000000 0.50000000 1
S S2 1 0.49764278 -0.00000000 0.50000000 1
O O3 1 0.50240418 0.50000000 0.00000000 1
O O4 1 0.00828998 0.50000000 0.50000000 1
| AgCsO2S | 2.78 | 2.425248 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CsAgSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05669693
_cell_length_b 5.05669693
_cell_length_c 5.05669693
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAgSO2
_chemical_formula_sum 'Cs1 Ag1 S1 O2'
_cell_volume 129.30067013
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50612283 1.0
Ag Ag1 1 0.00000000 0.00000000 0.00044047 1.0
S S2 1 0.00000000 0.50000000 0.49764278 1.0
O O3 1 0.50000000 0.00000000 0.50240418 1.0
O O4 1 0.50000000 0.50000000 0.00828998 1.0
| [
55,
47,
16,
8,
8
] | 5 | [
[
0.50612283,
0.5,
0.5
],
[
0.00044047,
0,
0
],
[
0.49764278,
0,
0.5
],
[
0.50240418,
0.5,
0
],
[
0.00828998,
0.5,
0.5
]
] | [
[
5.05669693,
0,
3.096333854791374e-16
],
[
8.131788865683312e-16,
5.05669693,
3.096333854791374e-16
],
[
0,
0,
5.05669693
]
] | [
true,
true,
true
] |
11,493 | # generated using pymatgen
data_LiTaO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11000530
_cell_length_b 4.11000530
_cell_length_c 4.11000530
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTaO2F
_chemical_formula_sum 'Li1 Ta1 O2 F1'
_cell_volume 69.42679978
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00026329 0.00000000 0.00000000 1
Ta Ta1 1 0.50401982 0.50000000 0.50000000 1
F F2 1 0.50041826 0.00000000 0.50000000 1
O O3 1 0.50097050 0.50000000 0.00000000 1
O O4 1 0.00435024 0.50000000 0.50000000 1
| LiTaO2F | 0.2 | 0.257131 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_LiTaO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11000530
_cell_length_b 4.11000530
_cell_length_c 4.11000530
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTaO2F
_chemical_formula_sum 'Li1 Ta1 O2 F1'
_cell_volume 69.42679958
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00026329 1.0
Ta Ta1 1 0.50000000 0.50000000 0.50401982 1.0
O O2 1 0.50000000 0.00000000 0.50097050 1.0
O O3 1 0.50000000 0.50000000 0.00435024 1.0
F F4 1 0.00000000 0.50000000 0.50041826 1.0
| [
3,
73,
8,
8,
9
] | 5 | [
[
0.00026329,
0,
0
],
[
0.50401982,
0.5,
0.5
],
[
0.5009705,
0.5,
0
],
[
0.00435024,
0.5,
0.5
],
[
0.50041826,
0,
0.5
]
] | [
[
4.1100053,
0,
2.516652417561829e-16
],
[
6.609392613221019e-16,
4.1100053,
2.516652417561829e-16
],
[
0,
0,
4.1100053
]
] | [
true,
true,
true
] |
2,640 | # generated using pymatgen
data_FeSbNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80623882
_cell_length_b 3.80623882
_cell_length_c 3.80623882
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSbNO2
_chemical_formula_sum 'Fe1 Sb1 N1 O2'
_cell_volume 55.14270965
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.00267631 0.00000000 0.00000000 1
Fe Fe1 1 0.50109891 0.50000000 0.50000000 1
N N2 1 0.50239585 0.00000000 0.50000000 1
O O3 1 0.50146584 0.50000000 0.00000000 1
O O4 1 0.00202685 0.50000000 0.50000000 1
| SbFeO2N | 0.9 | 0.904066 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_FeSbNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80623882
_cell_length_b 3.80623882
_cell_length_c 3.80623882
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSbNO2
_chemical_formula_sum 'Fe1 Sb1 N1 O2'
_cell_volume 55.14270965
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.50000000 0.50109891 1.0
Sb Sb1 1 0.00000000 0.00000000 0.00267631 1.0
N N2 1 0.00000000 0.50000000 0.50239585 1.0
O O3 1 0.50000000 0.00000000 0.50146584 1.0
O O4 1 0.50000000 0.50000000 0.00202685 1.0
| [
26,
51,
7,
8,
8
] | 5 | [
[
0.50109891,
0.5,
0.5
],
[
0.00267631,
0,
0
],
[
0.50239585,
0,
0.5
],
[
0.50146584,
0.5,
0
],
[
0.00202685,
0.5,
0.5
]
] | [
[
3.80623882,
0,
2.3306490938516993e-16
],
[
6.120898856520474e-16,
3.80623882,
2.3306490938516993e-16
],
[
0,
0,
3.80623882
]
] | [
true,
true,
true
] |
170 | # generated using pymatgen
data_KIrNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95717720
_cell_length_b 3.95717720
_cell_length_c 3.95717720
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KIrNO2
_chemical_formula_sum 'K1 Ir1 N1 O2'
_cell_volume 61.96643242
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00229996 -0.00000000 0.00000000 1
Ir Ir1 1 0.50079495 0.50000000 0.50000000 1
N N2 1 0.50205296 -0.00000000 0.50000000 1
O O3 1 0.50007060 0.50000000 0.00000000 1
O O4 1 0.00108903 0.50000000 0.50000000 1
| KIrO2N | 0.96 | 0.951394 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_KIrNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95717720
_cell_length_b 3.95717720
_cell_length_c 3.95717720
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KIrNO2
_chemical_formula_sum 'K1 Ir1 N1 O2'
_cell_volume 61.96643258
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00229996 1.0
Ir Ir1 1 0.50000000 0.50000000 0.50079495 1.0
N N2 1 0.00000000 0.50000000 0.50205296 1.0
O O3 1 0.50000000 0.00000000 0.50007060 1.0
O O4 1 0.50000000 0.50000000 0.00108903 1.0
| [
19,
77,
7,
8,
8
] | 5 | [
[
0.00229996,
0,
0
],
[
0.50079495,
0.5,
0.5
],
[
0.50205296,
0,
0.5
],
[
0.5000706,
0.5,
0
],
[
0.00108903,
0.5,
0.5
]
] | [
[
3.9571772,
0,
2.423072195819443e-16
],
[
6.363626284103972e-16,
3.9571772,
2.423072195819443e-16
],
[
0,
0,
3.9571772
]
] | [
true,
true,
true
] |
13,428 | # generated using pymatgen
data_BaMoO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23560587
_cell_length_b 4.23560587
_cell_length_c 4.23560587
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMoO2F
_chemical_formula_sum 'Ba1 Mo1 O2 F1'
_cell_volume 75.98828155
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00075401 0.00000000 0.00000000 1
Mo Mo1 1 0.50478033 0.50000000 0.50000000 1
F F2 1 0.50046300 0.00000000 0.50000000 1
O O3 1 0.50104003 0.50000000 0.00000000 1
O O4 1 0.00441945 0.50000000 0.50000000 1
| BaMoO2F | 0.36 | 0.313383 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_BaMoO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23560587
_cell_length_b 4.23560587
_cell_length_c 4.23560587
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMoO2F
_chemical_formula_sum 'Ba1 Mo1 O2 F1'
_cell_volume 75.98828178
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00075401 1.0
Mo Mo1 1 0.50000000 0.50000000 0.50478033 1.0
O O2 1 0.50000000 0.00000000 0.50104003 1.0
O O3 1 0.50000000 0.50000000 0.00441945 1.0
F F4 1 0.00000000 0.50000000 0.50046300 1.0
| [
56,
42,
8,
8,
9
] | 5 | [
[
0.00075401,
0,
0
],
[
0.50478033,
0.5,
0.5
],
[
0.50104003,
0.5,
0
],
[
0.00441945,
0.5,
0.5
],
[
0.500463,
0,
0.5
]
] | [
[
4.23560587,
0,
2.59356058557262e-16
],
[
6.811373734650314e-16,
4.23560587,
2.59356058557262e-16
],
[
0,
0,
4.23560587
]
] | [
true,
true,
true
] |
6,055 | # generated using pymatgen
data_RbZnN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43213343
_cell_length_b 4.43213343
_cell_length_c 4.43213343
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbZnN2O
_chemical_formula_sum 'Rb1 Zn1 N2 O1'
_cell_volume 87.06397276
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00016549 -0.00000000 0.00000000 1
Rb Rb1 1 0.50498801 0.50000000 0.50000000 1
N N2 1 0.50022646 -0.00000000 0.50000000 1
N N3 1 0.50022646 0.50000000 0.00000000 1
O O4 1 0.00500603 0.50000000 0.50000000 1
| ZnRbON2 | 3.96 | 3.276966 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_RbZnN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43213343
_cell_length_b 4.43213343
_cell_length_c 4.43213343
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbZnN2O
_chemical_formula_sum 'Rb1 Zn1 N2 O1'
_cell_volume 87.06397255
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50498801 1.0
Zn Zn1 1 0.00000000 0.00000000 0.00016549 1.0
N N2 1 0.00000000 0.50000000 0.50022646 1.0
N N3 1 0.50000000 0.00000000 0.50022646 1.0
O O4 1 0.50000000 0.50000000 0.00500603 1.0
| [
37,
30,
7,
7,
8
] | 5 | [
[
0.50498801,
0.5,
0.5
],
[
0.00016549,
0,
0
],
[
0.50022646,
0,
0.5
],
[
0.50022646,
0.5,
0
],
[
0.00500603,
0.5,
0.5
]
] | [
[
4.43213343,
0,
2.71389900922174e-16
],
[
7.127414155172e-16,
4.43213343,
2.71389900922174e-16
],
[
0,
0,
4.43213343
]
] | [
true,
true,
true
] |
8,122 | # generated using pymatgen
data_InTeSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61636358
_cell_length_b 4.61636358
_cell_length_c 4.61636358
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InTeSO2
_chemical_formula_sum 'In1 Te1 S1 O2'
_cell_volume 98.37845994
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.18907596 0.00000000 0.00000000 1
In In1 1 0.59083280 0.50000000 0.50000000 1
S S2 1 0.40698549 0.00000000 0.50000000 1
O O3 1 0.40294939 0.50000000 0.00000000 1
O O4 1 0.03499218 0.50000000 0.50000000 1
| TeInO2S | 0.98 | 0.970017 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_InTeSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61636358
_cell_length_b 4.61636358
_cell_length_c 4.61636358
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InTeSO2
_chemical_formula_sum 'In1 Te1 S1 O2'
_cell_volume 98.37845962
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.50000000 0.59083280 1.0
Te Te1 1 0.00000000 0.00000000 0.18907596 1.0
S S2 1 0.00000000 0.50000000 0.40698549 1.0
O O3 1 0.50000000 0.00000000 0.40294939 1.0
O O4 1 0.50000000 0.50000000 0.03499218 1.0
| [
49,
52,
16,
8,
8
] | 5 | [
[
0.5908328,
0.5,
0.5
],
[
0.18907596,
0,
0
],
[
0.40698549,
0,
0.5
],
[
0.40294939,
0.5,
0
],
[
0.03499218,
0.5,
0.5
]
] | [
[
4.61636358,
0,
2.826707440973708e-16
],
[
7.423678832140323e-16,
4.61636358,
2.826707440973708e-16
],
[
0,
0,
4.61636358
]
] | [
true,
true,
true
] |
11,834 | # generated using pymatgen
data_NiBO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54012589
_cell_length_b 3.54012589
_cell_length_c 3.54012589
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiBO2F
_chemical_formula_sum 'Ni1 B1 O2 F1'
_cell_volume 44.36659692
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.11338338 0.00000000 0.00000000 1
B B1 1 0.57785405 0.50000000 0.50000000 1
F F2 1 0.47677973 0.00000000 0.50000000 1
O O3 1 0.43755754 0.50000000 0.00000000 1
O O4 1 -0.03477076 0.50000000 0.50000000 1
| NiBO2F | 1.32 | 1.306328 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_NiBO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54012589
_cell_length_b 3.54012589
_cell_length_c 3.54012589
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiBO2F
_chemical_formula_sum 'Ni1 B1 O2 F1'
_cell_volume 44.36659698
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.11338338 1.0
B B1 1 0.50000000 0.50000000 0.57785405 1.0
O O2 1 0.50000000 0.00000000 0.43755754 1.0
O O3 1 0.50000000 0.50000000 0.96522924 1.0
F F4 1 0.00000000 0.50000000 0.47677973 1.0
| [
28,
5,
8,
8,
9
] | 5 | [
[
0.11338338,
0,
0
],
[
0.57785405,
0.5,
0.5
],
[
0.43755754,
0.5,
0
],
[
0.96522924,
0.5,
0.5
],
[
0.47677973,
0,
0.5
]
] | [
[
3.54012589,
0,
2.1677019198835876e-16
],
[
5.692956626415661e-16,
3.54012589,
2.1677019198835876e-16
],
[
0,
0,
3.54012589
]
] | [
true,
true,
true
] |
5,037 | # generated using pymatgen
data_BeHgNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71957682
_cell_length_b 3.71957682
_cell_length_c 3.71957682
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeHgNOF
_chemical_formula_sum 'Be1 Hg1 N1 O1 F1'
_cell_volume 51.46128170
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.00000000 0.00000000 0.00000000 1
Be Be1 1 0.51000000 0.50000000 0.50000000 1
F F2 1 0.50000000 0.00000000 0.50000000 1
N N3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
| HgBeOFN | 1.56 | 1.568833 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_BeHgNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71957682
_cell_length_b 3.71957682
_cell_length_c 3.71957682
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeHgNOF
_chemical_formula_sum 'Be1 Hg1 N1 O1 F1'
_cell_volume 51.46128160
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.51000000 1.0
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1.0
N N2 1 0.50000000 0.00000000 0.50000000 1.0
O O3 1 0.50000000 0.50000000 0.00000000 1.0
F F4 1 0.00000000 0.50000000 0.50000000 1.0
| [
4,
80,
7,
8,
9
] | 5 | [
[
0.51,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] | [
[
3.71957682,
0,
2.2775839233978454e-16
],
[
5.981535731454197e-16,
3.71957682,
2.2775839233978454e-16
],
[
0,
0,
3.71957682
]
] | [
true,
true,
true
] |
2,120 | # generated using pymatgen
data_LaTiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98109395
_cell_length_b 3.98109395
_cell_length_c 3.98109395
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTiNO2
_chemical_formula_sum 'La1 Ti1 N1 O2'
_cell_volume 63.09679218
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02685798 0.00000000 0.00000000 1
Ti Ti1 1 0.50269253 0.50000000 0.50000000 1
N N2 1 0.46302413 0.00000000 0.50000000 1
O O3 1 0.45852817 0.50000000 0.00000000 1
O O4 1 -0.02355644 0.50000000 0.50000000 1
| LaTiO2N | 0.06 | 0.053456 | 2.5 | 2.5 | 25 | 25 | # generated using pymatgen
data_LaTiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98109395
_cell_length_b 3.98109395
_cell_length_c 3.98109395
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTiNO2
_chemical_formula_sum 'La1 Ti1 N1 O2'
_cell_volume 63.09679211
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02685798 1.0
Ti Ti1 1 0.50000000 0.50000000 0.50269253 1.0
N N2 1 0.00000000 0.50000000 0.46302413 1.0
O O3 1 0.50000000 0.00000000 0.45852817 1.0
O O4 1 0.50000000 0.50000000 0.97644356 1.0
| [
57,
22,
7,
8,
8
] | 5 | [
[
0.02685798,
0,
0
],
[
0.50269253,
0.5,
0.5
],
[
0.46302413,
0,
0.5
],
[
0.45852817,
0.5,
0
],
[
0.97644356,
0.5,
0.5
]
] | [
[
3.98109395,
0,
2.4377169814861963e-16
],
[
6.402087351485627e-16,
3.98109395,
2.4377169814861963e-16
],
[
0,
0,
3.98109395
]
] | [
true,
true,
true
] |
7,724 | # generated using pymatgen
data_RuAuN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94340360
_cell_length_b 3.94340360
_cell_length_c 3.94340360
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuAuN2O
_chemical_formula_sum 'Ru1 Au1 N2 O1'
_cell_volume 61.32162955
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 0.00170523 -0.00000000 0.00000000 1
Ru Ru1 1 0.50420145 0.50000000 0.50000000 1
N N2 1 0.50136815 0.00000000 0.50000000 1
N N3 1 0.50136815 0.50000000 -0.00000000 1
O O4 1 0.00293719 0.50000000 0.50000000 1
| AuRuON2 | 1.74 | 1.738754 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_RuAuN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94340360
_cell_length_b 3.94340360
_cell_length_c 3.94340360
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuAuN2O
_chemical_formula_sum 'Ru1 Au1 N2 O1'
_cell_volume 61.32162934
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru0 1 0.50000000 0.50000000 0.50420145 1.0
Au Au1 1 0.00000000 0.00000000 0.00170523 1.0
N N2 1 0.00000000 0.50000000 0.50136815 1.0
N N3 1 0.50000000 0.00000000 0.50136815 1.0
O O4 1 0.50000000 0.50000000 0.00293719 1.0
| [
44,
79,
7,
7,
8
] | 5 | [
[
0.50420145,
0.5,
0.5
],
[
0.00170523,
0,
0
],
[
0.50136815,
0,
0.5
],
[
0.50136815,
0.5,
0
],
[
0.00293719,
0.5,
0.5
]
] | [
[
3.9434036,
0,
2.414638298243075e-16
],
[
6.341476645976386e-16,
3.9434036,
2.414638298243075e-16
],
[
0,
0,
3.9434036
]
] | [
true,
true,
true
] |
7,862 | # generated using pymatgen
data_LiCuN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61003866
_cell_length_b 3.61003866
_cell_length_c 3.61003866
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuN2O
_chemical_formula_sum 'Li1 Cu1 N2 O1'
_cell_volume 47.04739229
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00038251 0.00000000 0.00000000 1
Li Li1 1 0.50599664 0.50000000 0.50000000 1
N N2 1 0.49942184 -0.00000000 0.50000000 1
N N3 1 0.49942184 0.50000000 -0.00000000 1
O O4 1 0.00511122 0.50000000 0.50000000 1
| CuLiON2 | 2.92 | 2.572145 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_LiCuN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61003866
_cell_length_b 3.61003866
_cell_length_c 3.61003866
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuN2O
_chemical_formula_sum 'Li1 Cu1 N2 O1'
_cell_volume 47.04739248
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50599664 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00038251 1.0
N N2 1 0.00000000 0.50000000 0.49942184 1.0
N N3 1 0.50000000 0.00000000 0.49942184 1.0
O O4 1 0.50000000 0.50000000 0.00511122 1.0
| [
3,
29,
7,
7,
8
] | 5 | [
[
0.50599664,
0.5,
0.5
],
[
0.00038251,
0,
0
],
[
0.49942184,
0,
0.5
],
[
0.49942184,
0.5,
0
],
[
0.00511122,
0.5,
0.5
]
] | [
[
3.61003866,
0,
2.2105111448835999e-16
],
[
5.805384935354294e-16,
3.61003866,
2.2105111448835999e-16
],
[
0,
0,
3.61003866
]
] | [
true,
true,
true
] |
4,399 | # generated using pymatgen
data_CsNbNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33973497
_cell_length_b 4.33973497
_cell_length_c 4.33973497
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNbNOF
_chemical_formula_sum 'Cs1 Nb1 N1 O1 F1'
_cell_volume 81.73152873
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00670936 0.00000000 0.00000000 1
Nb Nb1 1 0.53287384 0.50000000 0.50000000 1
F F2 1 0.48095664 0.00000000 0.50000000 1
N N3 1 0.49761496 0.50000000 0.00000000 1
O O4 1 -0.02534412 0.50000000 0.50000000 1
| CsNbOFN | 0.66 | 0.515639 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CsNbNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33973497
_cell_length_b 4.33973497
_cell_length_c 4.33973497
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNbNOF
_chemical_formula_sum 'Cs1 Nb1 N1 O1 F1'
_cell_volume 81.73152892
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00670936 1.0
Nb Nb1 1 0.50000000 0.50000000 0.53287384 1.0
N N2 1 0.50000000 0.00000000 0.49761496 1.0
O O3 1 0.50000000 0.50000000 0.97465588 1.0
F F4 1 0.00000000 0.50000000 0.48095664 1.0
| [
55,
41,
7,
8,
9
] | 5 | [
[
0.00670936,
0,
0
],
[
0.53287384,
0.5,
0.5
],
[
0.49761496,
0.5,
0
],
[
0.97465588,
0.5,
0.5
],
[
0.48095664,
0,
0.5
]
] | [
[
4.33973497,
0,
2.6573212700791674e-16
],
[
6.978826098850758e-16,
4.33973497,
2.6573212700791674e-16
],
[
0,
0,
4.33973497
]
] | [
true,
true,
true
] |
11,559 | # generated using pymatgen
data_BaHgO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97522499
_cell_length_b 4.97522499
_cell_length_c 4.97522499
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHgO2F
_chemical_formula_sum 'Ba1 Hg1 O2 F1'
_cell_volume 123.15106576
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.00042461 0.00000000 0.00000000 1
Ba Ba1 1 0.50456763 0.50000000 0.50000000 1
F F2 1 0.49965630 0.00000000 0.50000000 1
O O3 1 0.49959337 0.50000000 0.00000000 1
O O4 1 0.00560927 0.50000000 0.50000000 1
| HgBaO2F | 1.56 | 1.514567 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_BaHgO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97522499
_cell_length_b 4.97522499
_cell_length_c 4.97522499
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHgO2F
_chemical_formula_sum 'Ba1 Hg1 O2 F1'
_cell_volume 123.15106606
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50456763 1.0
Hg Hg1 1 0.00000000 0.00000000 0.00042461 1.0
O O2 1 0.50000000 0.00000000 0.49959337 1.0
O O3 1 0.50000000 0.50000000 0.00560927 1.0
F F4 1 0.00000000 0.50000000 0.49965630 1.0
| [
56,
80,
8,
8,
9
] | 5 | [
[
0.50456763,
0.5,
0.5
],
[
0.00042461,
0,
0
],
[
0.49959337,
0.5,
0
],
[
0.00560927,
0.5,
0.5
],
[
0.4996563,
0,
0.5
]
] | [
[
4.97522499,
0,
3.0464466795207114e-16
],
[
8.000771993656217e-16,
4.97522499,
3.0464466795207114e-16
],
[
0,
0,
4.97522499
]
] | [
true,
true,
true
] |
658 | # generated using pymatgen
data_SrGaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64064419
_cell_length_b 4.64064419
_cell_length_c 4.64064419
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrGaNO2
_chemical_formula_sum 'Sr1 Ga1 N1 O2'
_cell_volume 99.93895720
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00037048 -0.00000000 -0.00000000 1
Sr Sr1 1 0.50394052 0.50000000 0.50000000 1
N N2 1 0.49967703 -0.00000000 0.50000000 1
O O3 1 0.49965603 0.50000000 0.00000000 1
O O4 1 0.00462175 0.50000000 0.50000000 1
| GaSrO2N | 2.1 | 2.155553 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_SrGaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64064419
_cell_length_b 4.64064419
_cell_length_c 4.64064419
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrGaNO2
_chemical_formula_sum 'Sr1 Ga1 N1 O2'
_cell_volume 99.93895724
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.50394052 1.0
Ga Ga1 1 0.00000000 0.00000000 0.00037048 1.0
N N2 1 0.00000000 0.50000000 0.49967703 1.0
O O3 1 0.50000000 0.00000000 0.49965603 1.0
O O4 1 0.50000000 0.50000000 0.00462175 1.0
| [
38,
31,
7,
8,
8
] | 5 | [
[
0.50394052,
0.5,
0.5
],
[
0.00037048,
0,
0
],
[
0.49967703,
0,
0.5
],
[
0.49965603,
0.5,
0
],
[
0.00462175,
0.5,
0.5
]
] | [
[
4.64064419,
0,
2.8415750266326307e-16
],
[
7.462725031029287e-16,
4.64064419,
2.8415750266326307e-16
],
[
0,
0,
4.64064419
]
] | [
true,
true,
true
] |
5,459 | # generated using pymatgen
data_ZnSbN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00497002
_cell_length_b 4.00497002
_cell_length_c 4.00497002
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSbN2O
_chemical_formula_sum 'Zn1 Sb1 N2 O1'
_cell_volume 64.23885728
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00492200 0.00000000 0.00000000 1
Sb Sb1 1 0.50094896 0.50000000 0.50000000 1
N N2 1 0.50128537 0.00000000 0.50000000 1
N N3 1 0.50128537 0.50000000 0.00000000 1
O O4 1 0.00117785 0.50000000 0.50000000 1
| ZnSbON2 | 1.5 | 1.426405 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_ZnSbN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00497002
_cell_length_b 4.00497002
_cell_length_c 4.00497002
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSbN2O
_chemical_formula_sum 'Zn1 Sb1 N2 O1'
_cell_volume 64.23885750
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00492200 1.0
Sb Sb1 1 0.50000000 0.50000000 0.50094896 1.0
N N2 1 0.00000000 0.50000000 0.50128537 1.0
N N3 1 0.50000000 0.00000000 0.50128537 1.0
O O4 1 0.50000000 0.50000000 0.00117785 1.0
| [
30,
51,
7,
7,
8
] | 5 | [
[
0.004922,
0,
0
],
[
0.50094896,
0.5,
0.5
],
[
0.50128537,
0,
0.5
],
[
0.50128537,
0.5,
0
],
[
0.00117785,
0.5,
0.5
]
] | [
[
4.00497002,
0,
2.4523368578370557e-16
],
[
6.440483000437892e-16,
4.00497002,
2.4523368578370557e-16
],
[
0,
0,
4.00497002
]
] | [
true,
true,
true
] |
12,918 | # generated using pymatgen
data_MgCuO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90246875
_cell_length_b 3.90246875
_cell_length_c 3.90246875
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCuO2F
_chemical_formula_sum 'Mg1 Cu1 O2 F1'
_cell_volume 59.43172039
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00020595 0.00000000 0.00000000 1
Mg Mg1 1 0.50487510 0.50000000 0.50000000 1
F F2 1 0.50005160 0.00000000 0.50000000 1
O O3 1 0.50013848 0.50000000 0.00000000 1
O O4 1 0.00470458 0.50000000 0.50000000 1
| CuMgO2F | 1.32 | 1.235528 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_MgCuO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90246875
_cell_length_b 3.90246875
_cell_length_c 3.90246875
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCuO2F
_chemical_formula_sum 'Mg1 Cu1 O2 F1'
_cell_volume 59.43172039
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50487510 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00020595 1.0
O O2 1 0.50000000 0.00000000 0.50013848 1.0
O O3 1 0.50000000 0.50000000 0.00470458 1.0
F F4 1 0.00000000 0.50000000 0.50005160 1.0
| [
12,
29,
8,
8,
9
] | 5 | [
[
0.5048751,
0.5,
0.5
],
[
0.00020595,
0,
0
],
[
0.50013848,
0.5,
0
],
[
0.00470458,
0.5,
0.5
],
[
0.5000516,
0,
0.5
]
] | [
[
3.90246875,
0,
2.3895729317300365e-16
],
[
6.275648386530271e-16,
3.90246875,
2.3895729317300365e-16
],
[
0,
0,
3.90246875
]
] | [
true,
true,
true
] |
18,177 | # generated using pymatgen
data_InGaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08478660
_cell_length_b 4.08478660
_cell_length_c 4.08478660
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGaN3
_chemical_formula_sum 'In1 Ga1 N3'
_cell_volume 68.15663174
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.18636446 -0.00000000 -0.00000000 1
Ga Ga1 1 0.53115341 0.50000000 0.50000000 1
N N2 1 0.41282037 0.00000000 0.50000000 1
N N3 1 0.41282037 0.50000000 0.00000000 1
N N4 1 0.01673471 0.50000000 0.50000000 1
| InGaN3 | 1.58 | 1.539467 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_InGaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08478660
_cell_length_b 4.08478660
_cell_length_c 4.08478660
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGaN3
_chemical_formula_sum 'In1 Ga1 N3'
_cell_volume 68.15663152
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.18636446 1.0
Ga Ga1 1 0.50000000 0.50000000 0.53115341 1.0
N N2 1 0.00000000 0.50000000 0.41282037 1.0
N N3 1 0.50000000 0.00000000 0.41282037 1.0
N N4 1 0.50000000 0.50000000 0.01673471 1.0
| [
49,
31,
7,
7,
7
] | 5 | [
[
0.18636446,
0,
0
],
[
0.53115341,
0.5,
0.5
],
[
0.41282037,
0,
0.5
],
[
0.41282037,
0.5,
0
],
[
0.01673471,
0.5,
0.5
]
] | [
[
4.0847866,
0,
2.501210417445e-16
],
[
6.568837850555619e-16,
4.0847866,
2.501210417445e-16
],
[
0,
0,
4.0847866
]
] | [
true,
true,
true
] |
9,112 | # generated using pymatgen
data_AlInSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15677342
_cell_length_b 4.15677342
_cell_length_c 4.15677342
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlInSO2
_chemical_formula_sum 'Al1 In1 S1 O2'
_cell_volume 71.82391214
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 -0.05251876 0.00000000 -0.00000000 1
Al Al1 1 0.57877519 0.50000000 0.50000000 1
S S2 1 0.36287267 -0.00000000 0.50000000 1
O O3 1 0.62245289 0.50000000 0.00000000 1
O O4 1 0.00465233 0.50000000 0.50000000 1
| InAlO2S | 0.86 | 0.856408 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_AlInSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15677342
_cell_length_b 4.15677342
_cell_length_c 4.15677342
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlInSO2
_chemical_formula_sum 'Al1 In1 S1 O2'
_cell_volume 71.82391218
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.50000000 0.57877519 1.0
In In1 1 0.00000000 0.00000000 0.94748124 1.0
S S2 1 0.00000000 0.50000000 0.36287267 1.0
O O3 1 0.50000000 0.00000000 0.62245289 1.0
O O4 1 0.50000000 0.50000000 0.00465233 1.0
| [
13,
49,
16,
8,
8
] | 5 | [
[
0.57877519,
0.5,
0.5
],
[
0.94748124,
0,
0
],
[
0.36287267,
0,
0.5
],
[
0.62245289,
0.5,
0
],
[
0.00465233,
0.5,
0.5
]
] | [
[
4.15677342,
0,
2.5452896317918987e-16
],
[
6.684601486275814e-16,
4.15677342,
2.5452896317918987e-16
],
[
0,
0,
4.15677342
]
] | [
true,
true,
true
] |
15,365 | # generated using pymatgen
data_CoAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81766983
_cell_length_b 3.81766983
_cell_length_c 3.81766983
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAsO3
_chemical_formula_sum 'Co1 As1 O3'
_cell_volume 55.64102168
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.13660424 -0.00000000 0.00000000 1
Co Co1 1 0.49558819 0.50000000 0.50000000 1
O O2 1 0.41862215 -0.00000000 0.50000000 1
O O3 1 0.41862215 0.50000000 0.00000000 1
O O4 1 -0.02215356 0.50000000 0.50000000 1
| AsCoO3 | 0.94 | 0.940854 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CoAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81766983
_cell_length_b 3.81766983
_cell_length_c 3.81766983
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAsO3
_chemical_formula_sum 'Co1 As1 O3'
_cell_volume 55.64102189
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.50000000 0.49558819 1.0
As As1 1 0.00000000 0.00000000 0.13660424 1.0
O O2 1 0.00000000 0.50000000 0.41862215 1.0
O O3 1 0.50000000 0.00000000 0.41862215 1.0
O O4 1 0.50000000 0.50000000 0.97784644 1.0
| [
27,
33,
8,
8,
8
] | 5 | [
[
0.49558819,
0.5,
0.5
],
[
0.13660424,
0,
0
],
[
0.41862215,
0,
0.5
],
[
0.41862215,
0.5,
0
],
[
0.97784644,
0.5,
0.5
]
] | [
[
3.81766983,
0,
2.33764856875546e-16
],
[
6.139281322610153e-16,
3.81766983,
2.33764856875546e-16
],
[
0,
0,
3.81766983
]
] | [
true,
true,
true
] |
7,584 | # generated using pymatgen
data_LiRhN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67860960
_cell_length_b 3.67860960
_cell_length_c 3.67860960
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiRhN2O
_chemical_formula_sum 'Li1 Rh1 N2 O1'
_cell_volume 49.77956538
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rh Rh0 1 0.14319666 0.00000000 -0.00000000 1
Li Li1 1 0.49168143 0.50000000 0.50000000 1
N N2 1 0.42576451 0.00000000 0.50000000 1
N N3 1 0.42576451 0.50000000 -0.00000000 1
O O4 1 -0.02986400 0.50000000 0.50000000 1
| RhLiON2 | 2.46 | 2.107926 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_LiRhN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67860960
_cell_length_b 3.67860960
_cell_length_c 3.67860960
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiRhN2O
_chemical_formula_sum 'Li1 Rh1 N2 O1'
_cell_volume 49.77956528
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49168143 1.0
Rh Rh1 1 0.00000000 0.00000000 0.14319666 1.0
N N2 1 0.00000000 0.50000000 0.42576451 1.0
N N3 1 0.50000000 0.00000000 0.42576451 1.0
O O4 1 0.50000000 0.50000000 0.97013600 1.0
| [
3,
45,
7,
7,
8
] | 5 | [
[
0.49168143,
0.5,
0.5
],
[
0.14319666,
0,
0
],
[
0.42576451,
0,
0.5
],
[
0.42576451,
0.5,
0
],
[
0.970136,
0.5,
0.5
]
] | [
[
3.6786096,
0,
2.252498735976363e-16
],
[
5.9156554170779115e-16,
3.6786096,
2.252498735976363e-16
],
[
0,
0,
3.6786096
]
] | [
true,
true,
true
] |
12,890 | # generated using pymatgen
data_YVO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05264282
_cell_length_b 4.05264282
_cell_length_c 4.05264282
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YVO2F
_chemical_formula_sum 'Y1 V1 O2 F1'
_cell_volume 66.56025647
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00035739 0.00000000 0.00000000 1
V V1 1 0.50485481 0.50000000 0.50000000 1
F F2 1 0.49985511 0.00000000 0.50000000 1
O O3 1 0.50013685 0.50000000 0.00000000 1
O O4 1 0.00467657 0.50000000 0.50000000 1
| YVO2F | 0.72 | 0.609264 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_YVO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05264282
_cell_length_b 4.05264282
_cell_length_c 4.05264282
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YVO2F
_chemical_formula_sum 'Y1 V1 O2 F1'
_cell_volume 66.56025645
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00035739 1.0
V V1 1 0.50000000 0.50000000 0.50485481 1.0
O O2 1 0.50000000 0.00000000 0.50013685 1.0
O O3 1 0.50000000 0.50000000 0.00467657 1.0
F F4 1 0.00000000 0.50000000 0.49985511 1.0
| [
39,
23,
8,
8,
9
] | 5 | [
[
0.00035739,
0,
0
],
[
0.50485481,
0.5,
0.5
],
[
0.50013685,
0.5,
0
],
[
0.00467657,
0.5,
0.5
],
[
0.49985511,
0,
0.5
]
] | [
[
4.05264282,
0,
2.4815280288002515e-16
],
[
6.517146709891395e-16,
4.05264282,
2.4815280288002515e-16
],
[
0,
0,
4.05264282
]
] | [
true,
true,
true
] |
10,779 | # generated using pymatgen
data_CaIrSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37585352
_cell_length_b 4.37585352
_cell_length_c 4.37585352
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaIrSO2
_chemical_formula_sum 'Ca1 Ir1 S1 O2'
_cell_volume 83.78925443
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 0.33921233 0.00000000 0.00000000 1
Ca Ca1 1 0.59175618 0.50000000 0.50000000 1
S S2 1 0.16522860 -0.00000000 0.50000000 1
O O3 1 0.44034322 0.50000000 0.00000000 1
O O4 1 0.08266277 0.50000000 0.50000000 1
| IrCaO2S | 1.24 | 1.204954 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CaIrSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37585352
_cell_length_b 4.37585352
_cell_length_c 4.37585352
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaIrSO2
_chemical_formula_sum 'Ca1 Ir1 S1 O2'
_cell_volume 83.78925466
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59175618 1.0
Ir Ir1 1 0.00000000 0.00000000 0.33921233 1.0
S S2 1 0.00000000 0.50000000 0.16522860 1.0
O O3 1 0.50000000 0.00000000 0.44034322 1.0
O O4 1 0.50000000 0.50000000 0.08266277 1.0
| [
20,
77,
16,
8,
8
] | 5 | [
[
0.59175618,
0.5,
0.5
],
[
0.33921233,
0,
0
],
[
0.1652286,
0,
0.5
],
[
0.44034322,
0.5,
0
],
[
0.08266277,
0.5,
0.5
]
] | [
[
4.37585352,
0,
2.679437503402839e-16
],
[
7.036909157179236e-16,
4.37585352,
2.679437503402839e-16
],
[
0,
0,
4.37585352
]
] | [
true,
true,
true
] |
13,748 | # generated using pymatgen
data_ZnBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45711744
_cell_length_b 3.45711744
_cell_length_c 3.45711744
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnBO3
_chemical_formula_sum 'Zn1 B1 O3'
_cell_volume 41.31829564
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.08942826 0.00000000 0.00000000 1
B B1 1 0.54894691 0.50000000 0.50000000 1
O O2 1 0.45401763 -0.00000000 0.50000000 1
O O3 1 0.45401763 0.50000000 -0.00000000 1
O O4 1 -0.04346173 0.50000000 0.50000000 1
| ZnBO3 | 1.34 | 1.332208 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_ZnBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45711744
_cell_length_b 3.45711744
_cell_length_c 3.45711744
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnBO3
_chemical_formula_sum 'Zn1 B1 O3'
_cell_volume 41.31829566
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.08942826 1.0
B B1 1 0.50000000 0.50000000 0.54894691 1.0
O O2 1 0.00000000 0.50000000 0.45401763 1.0
O O3 1 0.50000000 0.00000000 0.45401763 1.0
O O4 1 0.50000000 0.50000000 0.95653827 1.0
| [
30,
5,
8,
8,
8
] | 5 | [
[
0.08942826,
0,
0
],
[
0.54894691,
0.5,
0.5
],
[
0.45401763,
0,
0.5
],
[
0.45401763,
0.5,
0
],
[
0.95653827,
0.5,
0.5
]
] | [
[
3.45711744,
0,
2.1168739035862462e-16
],
[
5.559468857856111e-16,
3.45711744,
2.1168739035862462e-16
],
[
0,
0,
3.45711744
]
] | [
true,
true,
true
] |
9,919 | # generated using pymatgen
data_CaCrSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21291729
_cell_length_b 4.21291729
_cell_length_c 4.21291729
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCrSO2
_chemical_formula_sum 'Ca1 Cr1 S1 O2'
_cell_volume 74.77368774
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.07199478 -0.00000000 0.00000000 1
Cr Cr1 1 0.59330431 0.50000000 0.50000000 1
S S2 1 0.39591277 0.00000000 0.50000000 1
O O3 1 0.60541964 0.50000000 0.00000000 1
O O4 1 0.01309363 0.50000000 0.50000000 1
| CaCrO2S | 0.46 | 0.303615 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CaCrSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21291729
_cell_length_b 4.21291729
_cell_length_c 4.21291729
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCrSO2
_chemical_formula_sum 'Ca1 Cr1 S1 O2'
_cell_volume 74.77368753
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92800522 1.0
Cr Cr1 1 0.50000000 0.50000000 0.59330431 1.0
S S2 1 0.00000000 0.50000000 0.39591277 1.0
O O3 1 0.50000000 0.00000000 0.60541964 1.0
O O4 1 0.50000000 0.50000000 0.01309363 1.0
| [
20,
24,
16,
8,
8
] | 5 | [
[
0.92800522,
0,
0
],
[
0.59330431,
0.5,
0.5
],
[
0.39591277,
0,
0.5
],
[
0.60541964,
0.5,
0
],
[
0.01309363,
0.5,
0.5
]
] | [
[
4.21291729,
0,
2.579667837135521e-16
],
[
6.774887715263314e-16,
4.21291729,
2.579667837135521e-16
],
[
0,
0,
4.21291729
]
] | [
true,
true,
true
] |
11,936 | # generated using pymatgen
data_LiVO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92470213
_cell_length_b 3.92470213
_cell_length_c 3.92470213
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVO2F
_chemical_formula_sum 'Li1 V1 O2 F1'
_cell_volume 60.45331261
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
V V1 1 0.51000000 0.50000000 0.50000000 1
F F2 1 0.50000000 0.00000000 0.50000000 1
O O3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
| LiVO2F | 0.44 | 0.231243 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_LiVO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92470213
_cell_length_b 3.92470213
_cell_length_c 3.92470213
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVO2F
_chemical_formula_sum 'Li1 V1 O2 F1'
_cell_volume 60.45331255
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
V V1 1 0.50000000 0.50000000 0.51000000 1.0
O O2 1 0.50000000 0.00000000 0.50000000 1.0
O O3 1 0.50000000 0.50000000 0.00000000 1.0
F F4 1 0.00000000 0.50000000 0.50000000 1.0
| [
3,
23,
8,
8,
9
] | 5 | [
[
0,
0,
0
],
[
0.51,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] | [
[
3.92470213,
0,
2.4031869505556496e-16
],
[
6.311402388487138e-16,
3.92470213,
2.4031869505556496e-16
],
[
0,
0,
3.92470213
]
] | [
true,
true,
true
] |
9,840 | # generated using pymatgen
data_SrYSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72502540
_cell_length_b 4.72502540
_cell_length_c 4.72502540
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrYSO2
_chemical_formula_sum 'Sr1 Y1 S1 O2'
_cell_volume 105.49027961
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.07516427 0.00000000 0.00000000 1
Y Y1 1 0.55933165 0.50000000 0.50000000 1
S S2 1 0.35854012 0.00000000 0.50000000 1
O O3 1 0.64374485 0.50000000 0.00000000 1
O O4 1 0.02210571 0.50000000 0.50000000 1
| SrYO2S | 0.8 | 0.792381 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_SrYSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72502540
_cell_length_b 4.72502540
_cell_length_c 4.72502540
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrYSO2
_chemical_formula_sum 'Sr1 Y1 S1 O2'
_cell_volume 105.49027935
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92483573 1.0
Y Y1 1 0.50000000 0.50000000 0.55933165 1.0
S S2 1 0.00000000 0.50000000 0.35854012 1.0
O O3 1 0.50000000 0.00000000 0.64374485 1.0
O O4 1 0.50000000 0.50000000 0.02210571 1.0
| [
38,
39,
16,
8,
8
] | 5 | [
[
0.92483573,
0,
0
],
[
0.55933165,
0.5,
0.5
],
[
0.35854012,
0,
0.5
],
[
0.64374485,
0.5,
0
],
[
0.02210571,
0.5,
0.5
]
] | [
[
4.7250254,
0,
2.893243615999971e-16
],
[
7.598420366037409e-16,
4.7250254,
2.893243615999971e-16
],
[
0,
0,
4.7250254
]
] | [
true,
true,
true
] |
3,256 | # generated using pymatgen
data_CaGaNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51378442
_cell_length_b 4.51378442
_cell_length_c 4.51378442
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGaNOF
_chemical_formula_sum 'Ca1 Ga1 N1 O1 F1'
_cell_volume 91.96497108
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00031748 0.00000000 0.00000000 1
Ca Ca1 1 0.50542874 0.50000000 0.50000000 1
F F2 1 0.50012770 0.00000000 0.50000000 1
N N3 1 0.50003123 0.50000000 0.00000000 1
O O4 1 0.00434743 0.50000000 0.50000000 1
| GaCaOFN | 1.86 | 1.789771 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CaGaNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51378442
_cell_length_b 4.51378442
_cell_length_c 4.51378442
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGaNOF
_chemical_formula_sum 'Ca1 Ga1 N1 O1 F1'
_cell_volume 91.96497127
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50542874 1.0
Ga Ga1 1 0.00000000 0.00000000 0.00031748 1.0
N N2 1 0.50000000 0.00000000 0.50003123 1.0
O O3 1 0.50000000 0.50000000 0.00434743 1.0
F F4 1 0.00000000 0.50000000 0.50012770 1.0
| [
20,
31,
7,
8,
9
] | 5 | [
[
0.50542874,
0.5,
0.5
],
[
0.00031748,
0,
0
],
[
0.50003123,
0.5,
0
],
[
0.00434743,
0.5,
0.5
],
[
0.5001277,
0,
0.5
]
] | [
[
4.51378442,
0,
2.763895820997096e-16
],
[
7.25871896155952e-16,
4.51378442,
2.763895820997096e-16
],
[
0,
0,
4.51378442
]
] | [
true,
true,
true
] |
6,447 | # generated using pymatgen
data_ZrNiN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68417523
_cell_length_b 3.68417523
_cell_length_c 3.68417523
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNiN2O
_chemical_formula_sum 'Zr1 Ni1 N2 O1'
_cell_volume 50.00585262
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00230132 -0.00000000 0.00000000 1
Ni Ni1 1 0.50047947 0.50000000 0.50000000 1
N N2 1 0.50024143 0.00000000 0.50000000 1
N N3 1 0.50024143 0.50000000 0.00000000 1
O O4 1 0.00054083 0.50000000 0.50000000 1
| ZrNiON2 | 1.18 | 1.168737 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_ZrNiN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68417523
_cell_length_b 3.68417523
_cell_length_c 3.68417523
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNiN2O
_chemical_formula_sum 'Zr1 Ni1 N2 O1'
_cell_volume 50.00585243
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00230132 1.0
Ni Ni1 1 0.50000000 0.50000000 0.50047947 1.0
N N2 1 0.00000000 0.50000000 0.50024143 1.0
N N3 1 0.50000000 0.00000000 0.50024143 1.0
O O4 1 0.50000000 0.50000000 0.00054083 1.0
| [
40,
28,
7,
7,
8
] | 5 | [
[
0.00230132,
0,
0
],
[
0.50047947,
0.5,
0.5
],
[
0.50024143,
0,
0.5
],
[
0.50024143,
0.5,
0
],
[
0.00054083,
0.5,
0.5
]
] | [
[
3.68417523,
0,
2.255906701458732e-16
],
[
5.924605632740631e-16,
3.68417523,
2.255906701458732e-16
],
[
0,
0,
3.68417523
]
] | [
true,
true,
true
] |
5,488 | # generated using pymatgen
data_InBN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57225338
_cell_length_b 3.57225338
_cell_length_c 3.57225338
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InBN2O
_chemical_formula_sum 'In1 B1 N2 O1'
_cell_volume 45.58550454
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.02227472 0.00000000 0.00000000 1
B B1 1 0.56540672 0.50000000 0.50000000 1
N N2 1 0.46933262 0.00000000 0.50000000 1
N N3 1 0.46933262 0.50000000 -0.00000000 1
O O4 1 -0.04308396 0.50000000 0.50000000 1
| InBON2 | 1.72 | 1.680033 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_InBN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57225338
_cell_length_b 3.57225338
_cell_length_c 3.57225338
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InBN2O
_chemical_formula_sum 'In1 B1 N2 O1'
_cell_volume 45.58550470
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.02227472 1.0
B B1 1 0.50000000 0.50000000 0.56540672 1.0
N N2 1 0.00000000 0.50000000 0.46933262 1.0
N N3 1 0.50000000 0.00000000 0.46933262 1.0
O O4 1 0.50000000 0.50000000 0.95691604 1.0
| [
49,
5,
7,
7,
8
] | 5 | [
[
0.02227472,
0,
0
],
[
0.56540672,
0.5,
0.5
],
[
0.46933262,
0,
0.5
],
[
0.46933262,
0.5,
0
],
[
0.95691604,
0.5,
0.5
]
] | [
[
3.57225338,
0,
2.1873743337801567e-16
],
[
5.7446215707619195e-16,
3.57225338,
2.1873743337801567e-16
],
[
0,
0,
3.57225338
]
] | [
true,
true,
true
] |
4,430 | # generated using pymatgen
data_BaCdNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46898323
_cell_length_b 4.46898323
_cell_length_c 4.46898323
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCdNOF
_chemical_formula_sum 'Ba1 Cd1 N1 O1 F1'
_cell_volume 89.25368879
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00139505 0.00000000 0.00000000 1
Cd Cd1 1 0.50126749 0.50000000 0.50000000 1
F F2 1 0.50059342 0.00000000 0.50000000 1
N N3 1 0.50091901 0.50000000 0.00000000 1
O O4 1 0.00319722 0.50000000 0.50000000 1
| BaCdOFN | 1.06 | 0.961907 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_BaCdNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46898323
_cell_length_b 4.46898323
_cell_length_c 4.46898323
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCdNOF
_chemical_formula_sum 'Ba1 Cd1 N1 O1 F1'
_cell_volume 89.25368892
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00139505 1.0
Cd Cd1 1 0.50000000 0.50000000 0.50126749 1.0
N N2 1 0.50000000 0.00000000 0.50091901 1.0
O O3 1 0.50000000 0.50000000 0.00319722 1.0
F F4 1 0.00000000 0.50000000 0.50059342 1.0
| [
56,
48,
7,
8,
9
] | 5 | [
[
0.00139505,
0,
0
],
[
0.50126749,
0.5,
0.5
],
[
0.50091901,
0.5,
0
],
[
0.00319722,
0.5,
0.5
],
[
0.50059342,
0,
0.5
]
] | [
[
4.46898323,
0,
2.73646300403135e-16
],
[
7.186673153188053e-16,
4.46898323,
2.73646300403135e-16
],
[
0,
0,
4.46898323
]
] | [
true,
true,
true
] |
13,914 | # generated using pymatgen
data_CrReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89117506
_cell_length_b 3.89117506
_cell_length_c 3.89117506
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrReO3
_chemical_formula_sum 'Cr1 Re1 O3'
_cell_volume 58.91722830
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00051093 -0.00000000 0.00000000 1
Re Re1 1 0.50283303 0.50000000 0.50000000 1
O O2 1 0.50295936 0.00000000 0.50000000 1
O O3 1 0.50295936 0.50000000 0.00000000 1
O O4 1 0.00277106 0.50000000 0.50000000 1
| CrReO3 | 0.6 | 0.604669 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CrReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89117506
_cell_length_b 3.89117506
_cell_length_c 3.89117506
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrReO3
_chemical_formula_sum 'Cr1 Re1 O3'
_cell_volume 58.91722849
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00051093 1.0
Re Re1 1 0.50000000 0.50000000 0.50283303 1.0
O O2 1 0.00000000 0.50000000 0.50295936 1.0
O O3 1 0.50000000 0.00000000 0.50295936 1.0
O O4 1 0.50000000 0.50000000 0.00277106 1.0
| [
24,
75,
8,
8,
8
] | 5 | [
[
0.00051093,
0,
0
],
[
0.50283303,
0.5,
0.5
],
[
0.50295936,
0,
0.5
],
[
0.50295936,
0.5,
0
],
[
0.00277106,
0.5,
0.5
]
] | [
[
3.89117506,
0,
2.382657541075505e-16
],
[
6.257486747842845e-16,
3.89117506,
2.382657541075505e-16
],
[
0,
0,
3.89117506
]
] | [
true,
true,
true
] |
7,022 | # generated using pymatgen
data_HgAuN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23409446
_cell_length_b 4.23409446
_cell_length_c 4.23409446
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgAuN2O
_chemical_formula_sum 'Hg1 Au1 N2 O1'
_cell_volume 75.90696516
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.24934105 -0.00000000 0.00000000 1
Au Au1 1 0.56072441 0.50000000 0.50000000 1
N N2 1 0.43123792 -0.00000000 0.50000000 1
N N3 1 0.43123792 0.50000000 0.00000000 1
O O4 1 0.03859364 0.50000000 0.50000000 1
| HgAuON2 | 2.14 | 2.145492 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_HgAuN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23409446
_cell_length_b 4.23409446
_cell_length_c 4.23409446
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgAuN2O
_chemical_formula_sum 'Hg1 Au1 N2 O1'
_cell_volume 75.90696510
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.00000000 0.00000000 0.24934105 1.0
Au Au1 1 0.50000000 0.50000000 0.56072441 1.0
N N2 1 0.00000000 0.50000000 0.43123792 1.0
N N3 1 0.50000000 0.00000000 0.43123792 1.0
O O4 1 0.50000000 0.50000000 0.03859364 1.0
| [
80,
79,
7,
7,
8
] | 5 | [
[
0.24934105,
0,
0
],
[
0.56072441,
0.5,
0.5
],
[
0.43123792,
0,
0.5
],
[
0.43123792,
0.5,
0
],
[
0.03859364,
0.5,
0.5
]
] | [
[
4.23409446,
0,
2.59263511386327e-16
],
[
6.808943201996367e-16,
4.23409446,
2.59263511386327e-16
],
[
0,
0,
4.23409446
]
] | [
true,
true,
true
] |
15,936 | # generated using pymatgen
data_InGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22369334
_cell_length_b 4.22369334
_cell_length_c 4.22369334
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGaO3
_chemical_formula_sum 'In1 Ga1 O3'
_cell_volume 75.34893829
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00259858 0.00000000 0.00000000 1
In In1 1 0.50070473 0.50000000 0.50000000 1
O O2 1 0.50046092 0.00000000 0.50000000 1
O O3 1 0.50046092 0.50000000 0.00000000 1
O O4 1 0.00049959 0.50000000 0.50000000 1
| GaInO3 | 1.2 | 1.199693 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_InGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22369334
_cell_length_b 4.22369334
_cell_length_c 4.22369334
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGaO3
_chemical_formula_sum 'In1 Ga1 O3'
_cell_volume 75.34893817
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.50000000 0.50070473 1.0
Ga Ga1 1 0.00000000 0.00000000 0.00259858 1.0
O O2 1 0.00000000 0.50000000 0.50046092 1.0
O O3 1 0.50000000 0.00000000 0.50046092 1.0
O O4 1 0.50000000 0.50000000 0.00049959 1.0
| [
49,
31,
8,
8,
8
] | 5 | [
[
0.50070473,
0.5,
0.5
],
[
0.00259858,
0,
0
],
[
0.50046092,
0,
0.5
],
[
0.50046092,
0.5,
0
],
[
0.00049959,
0.5,
0.5
]
] | [
[
4.22369334,
0,
2.5862662647054967e-16
],
[
6.792216925342362e-16,
4.22369334,
2.5862662647054967e-16
],
[
0,
0,
4.22369334
]
] | [
true,
true,
true
] |
4,321 | # generated using pymatgen
data_RuPtNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03729822
_cell_length_b 4.03729822
_cell_length_c 4.03729822
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuPtNOF
_chemical_formula_sum 'Ru1 Pt1 N1 O1 F1'
_cell_volume 65.80706023
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 -0.15998921 0.00000000 0.00000000 1
Ru Ru1 1 0.52371725 0.50000000 0.50000000 1
F F2 1 0.38620737 0.00000000 0.50000000 1
N N3 1 0.65540310 0.50000000 0.00000000 1
O O4 1 0.05913834 0.50000000 0.50000000 1
| PtRuOFN | 1.24 | 1.233851 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_RuPtNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03729822
_cell_length_b 4.03729822
_cell_length_c 4.03729822
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuPtNOF
_chemical_formula_sum 'Ru1 Pt1 N1 O1 F1'
_cell_volume 65.80706033
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru0 1 0.50000000 0.50000000 0.52371725 1.0
Pt Pt1 1 0.00000000 0.00000000 0.84001079 1.0
N N2 1 0.50000000 0.00000000 0.65540310 1.0
O O3 1 0.50000000 0.50000000 0.05913834 1.0
F F4 1 0.00000000 0.50000000 0.38620737 1.0
| [
44,
78,
7,
8,
9
] | 5 | [
[
0.52371725,
0.5,
0.5
],
[
0.84001079,
0,
0
],
[
0.6554031,
0.5,
0
],
[
0.05913834,
0.5,
0.5
],
[
0.38620737,
0,
0.5
]
] | [
[
4.03729822,
0,
2.4721321711631535e-16
],
[
6.492470711081168e-16,
4.03729822,
2.4721321711631535e-16
],
[
0,
0,
4.03729822
]
] | [
true,
true,
true
] |
104 | # generated using pymatgen
data_OsPdNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90880588
_cell_length_b 3.90880588
_cell_length_c 3.90880588
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsPdNO2
_chemical_formula_sum 'Pd1 Os1 N1 O2'
_cell_volume 59.72172029
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.00032820 0.00000000 0.00000000 1
Os Os1 1 0.50167089 0.50000000 0.50000000 1
N N2 1 0.50269166 -0.00000000 0.50000000 1
O O3 1 0.50079647 0.50000000 0.00000000 1
O O4 1 0.00175265 0.50000000 0.50000000 1
| PdOsO2N | 1.36 | 1.350259 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_OsPdNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90880588
_cell_length_b 3.90880588
_cell_length_c 3.90880588
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsPdNO2
_chemical_formula_sum 'Os1 Pd1 N1 O2'
_cell_volume 59.72172025
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 0.50000000 0.50000000 0.50167089 1.0
Pd Pd1 1 0.00000000 0.00000000 0.00032820 1.0
N N2 1 0.00000000 0.50000000 0.50269166 1.0
O O3 1 0.50000000 0.00000000 0.50079647 1.0
O O4 1 0.50000000 0.50000000 0.00175265 1.0
| [
76,
46,
7,
8,
8
] | 5 | [
[
0.50167089,
0.5,
0.5
],
[
0.0003282,
0,
0
],
[
0.50269166,
0,
0.5
],
[
0.50079647,
0.5,
0
],
[
0.00175265,
0.5,
0.5
]
] | [
[
3.90880588,
0,
2.393453304715177e-16
],
[
6.285839268817216e-16,
3.90880588,
2.393453304715177e-16
],
[
0,
0,
3.90880588
]
] | [
true,
true,
true
] |
4,877 | # generated using pymatgen
data_SrZrNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28835333
_cell_length_b 4.28835333
_cell_length_c 4.28835333
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZrNOF
_chemical_formula_sum 'Sr1 Zr1 N1 O1 F1'
_cell_volume 78.86270725
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03178133 0.00000000 0.00000000 1
Zr Zr1 1 0.51652817 0.50000000 0.50000000 1
F F2 1 0.49818649 0.00000000 0.50000000 1
N N3 1 0.47803001 0.50000000 0.00000000 1
O O4 1 -0.00379416 0.50000000 0.50000000 1
| SrZrOFN | 0.54 | 0.310493 | 3.2 | 3.2 | 25 | 25 | # generated using pymatgen
data_SrZrNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28835333
_cell_length_b 4.28835333
_cell_length_c 4.28835333
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZrNOF
_chemical_formula_sum 'Sr1 Zr1 N1 O1 F1'
_cell_volume 78.86270745
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03178133 1.0
Zr Zr1 1 0.50000000 0.50000000 0.51652817 1.0
N N2 1 0.50000000 0.00000000 0.47803001 1.0
O O3 1 0.50000000 0.50000000 0.99620584 1.0
F F4 1 0.00000000 0.50000000 0.49818649 1.0
| [
38,
40,
7,
8,
9
] | 5 | [
[
0.03178133,
0,
0
],
[
0.51652817,
0.5,
0.5
],
[
0.47803001,
0.5,
0
],
[
0.99620584,
0.5,
0.5
],
[
0.49818649,
0,
0.5
]
] | [
[
4.28835333,
0,
2.6258590895986963e-16
],
[
6.896198119789226e-16,
4.28835333,
2.6258590895986963e-16
],
[
0,
0,
4.28835333
]
] | [
true,
true,
true
] |
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