Dataset Viewer
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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6,334 | # generated using pymatgen
data_TlCoN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24596403
_cell_length_b 4.24596403
_cell_length_c 4.24596403
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCoN2O
_chemical_formula_sum 'Tl1 Co1 N2 O1'
_cell_volume 76.54713370
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00265771 0.00000000 0.00000000 1
Tl Tl1 1 0.50015703 0.50000000 0.50000000 1
N N2 1 0.50108143 0.00000000 0.50000000 1
N N3 1 0.50108143 0.50000000 0.00000000 1
O O4 1 0.00050506 0.50000000 0.50000000 1
| CoTlON2 | 2.72 | 2.624864 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_TlCoN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24596403
_cell_length_b 4.24596403
_cell_length_c 4.24596403
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCoN2O
_chemical_formula_sum 'Tl1 Co1 N2 O1'
_cell_volume 76.54713350
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50015703 1.0
Co Co1 1 0.00000000 0.00000000 0.00265771 1.0
N N2 1 0.00000000 0.50000000 0.50108143 1.0
N N3 1 0.50000000 0.00000000 0.50108143 1.0
O O4 1 0.50000000 0.50000000 0.00050506 1.0
| [
81,
27,
7,
7,
8
] | 5 | [
[
0.50015703,
0.5,
0.5
],
[
0.00265771,
0,
0
],
[
0.50108143,
0,
0.5
],
[
0.50108143,
0.5,
0
],
[
0.00050506,
0.5,
0.5
]
] | [
[
4.24596403,
0,
2.599903129317148e-16
],
[
6.828030926355289e-16,
4.24596403,
2.599903129317148e-16
],
[
0,
0,
4.24596403
]
] | [
true,
true,
true
] |
17,313 | # generated using pymatgen
data_CrTeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96984308
_cell_length_b 3.96984308
_cell_length_c 3.96984308
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrTeN3
_chemical_formula_sum 'Cr1 Te1 N3'
_cell_volume 62.56335384
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 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
| CrTeN3 | 1.86 | 1.755497 | 0 | 0 | 221 | 221 | # generated using pymatgen
data_CrTeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96984308
_cell_length_b 3.96984308
_cell_length_c 3.96984308
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrTeN3
_chemical_formula_sum 'Cr1 Te1 N3'
_cell_volume 62.56335369
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 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
| [
24,
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
]
] | [
[
3.96984308,
0,
2.430827810519635e-16
],
[
6.383994572610059e-16,
3.96984308,
2.430827810519635e-16
],
[
0,
0,
3.96984308
]
] | [
true,
true,
true
] |
6,840 | # generated using pymatgen
data_SbTeN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17754370
_cell_length_b 4.17754370
_cell_length_c 4.17754370
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbTeN2O
_chemical_formula_sum 'Sb1 Te1 N2 O1'
_cell_volume 72.90595517
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14773499 -0.00000000 0.00000000 1
Te Te1 1 0.52201352 0.50000000 0.50000000 1
N N2 1 0.41233795 -0.00000000 0.50000000 1
N N3 1 0.41233795 0.50000000 0.00000000 1
O O4 1 -0.01746736 0.50000000 0.50000000 1
| SbTeON2 | 1.06 | 1.056506 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_SbTeN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17754370
_cell_length_b 4.17754370
_cell_length_c 4.17754370
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbTeN2O
_chemical_formula_sum 'Sb1 Te1 N2 O1'
_cell_volume 72.90595528
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14773499 1.0
Te Te1 1 0.50000000 0.50000000 0.52201352 1.0
N N2 1 0.00000000 0.50000000 0.41233795 1.0
N N3 1 0.50000000 0.00000000 0.41233795 1.0
O O4 1 0.50000000 0.50000000 0.98253264 1.0
| [
51,
52,
7,
7,
8
] | 5 | [
[
0.14773499,
0,
0
],
[
0.52201352,
0.5,
0.5
],
[
0.41233795,
0,
0.5
],
[
0.41233795,
0.5,
0
],
[
0.98253264,
0.5,
0.5
]
] | [
[
4.1775437,
0,
2.5580077602515955e-16
],
[
6.718002643983939e-16,
4.1775437,
2.5580077602515955e-16
],
[
0,
0,
4.1775437
]
] | [
true,
true,
true
] |
11,379 | # generated using pymatgen
data_NiPtO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85884379
_cell_length_b 3.85884379
_cell_length_c 3.85884379
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiPtO2F
_chemical_formula_sum 'Ni1 Pt1 O2 F1'
_cell_volume 57.46079011
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00090834 0.00000000 0.00000000 1
Ni Ni1 1 0.50732448 0.50000000 0.50000000 1
F F2 1 0.50009354 0.00000000 0.50000000 1
O O3 1 0.49957181 0.50000000 0.00000000 1
O O4 1 0.00448931 0.50000000 0.50000000 1
| PtNiO2F | 1.52 | 1.513021 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_NiPtO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85884379
_cell_length_b 3.85884379
_cell_length_c 3.85884379
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiPtO2F
_chemical_formula_sum 'Ni1 Pt1 O2 F1'
_cell_volume 57.46079028
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50732448 1.0
Pt Pt1 1 0.00000000 0.00000000 0.00090834 1.0
O O2 1 0.50000000 0.00000000 0.49957181 1.0
O O3 1 0.50000000 0.50000000 0.00448931 1.0
F F4 1 0.00000000 0.50000000 0.50009354 1.0
| [
28,
78,
8,
8,
9
] | 5 | [
[
0.50732448,
0.5,
0.5
],
[
0.00090834,
0,
0
],
[
0.49957181,
0.5,
0
],
[
0.00448931,
0.5,
0.5
],
[
0.50009354,
0,
0.5
]
] | [
[
3.85884379,
0,
2.3628603479165707e-16
],
[
6.205494100263034e-16,
3.85884379,
2.3628603479165707e-16
],
[
0,
0,
3.85884379
]
] | [
true,
true,
true
] |
16,590 | # generated using pymatgen
data_YGeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86083936
_cell_length_b 3.86083936
_cell_length_c 3.86083936
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGeN3
_chemical_formula_sum 'Y1 Ge1 N3'
_cell_volume 57.54998268
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 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
| YGeN3 | 0.9 | 0.905283 | 0 | 0 | 221 | 221 | # generated using pymatgen
data_YGeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86083936
_cell_length_b 3.86083936
_cell_length_c 3.86083936
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGeN3
_chemical_formula_sum 'Y1 Ge1 N3'
_cell_volume 57.54998254
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge1 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
| [
39,
32,
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
]
] | [
[
3.86083936,
0,
2.364082282123058e-16
],
[
6.208703221579049e-16,
3.86083936,
2.364082282123058e-16
],
[
0,
0,
3.86083936
]
] | [
true,
true,
true
] |
9,386 | # generated using pymatgen
data_ReRhSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14192643
_cell_length_b 4.14192643
_cell_length_c 4.14192643
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReRhSO2
_chemical_formula_sum 'Re1 Rh1 S1 O2'
_cell_volume 71.05704474
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03050407 0.00000000 0.00000000 1
Re Re1 1 0.55845043 0.50000000 0.50000000 1
S S2 1 0.32018188 0.00000000 0.50000000 1
O O3 1 0.60409804 0.50000000 0.00000000 1
O O4 1 -0.01314302 0.50000000 0.50000000 1
| RhReO2S | 1.08 | 1.070313 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_ReRhSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14192643
_cell_length_b 4.14192643
_cell_length_c 4.14192643
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReRhSO2
_chemical_formula_sum 'Re1 Rh1 S1 O2'
_cell_volume 71.05704482
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.50000000 0.50000000 0.55845043 1.0
Rh Rh1 1 0.00000000 0.00000000 0.03050407 1.0
S S2 1 0.00000000 0.50000000 0.32018188 1.0
O O3 1 0.50000000 0.00000000 0.60409804 1.0
O O4 1 0.50000000 0.50000000 0.98685698 1.0
| [
75,
45,
16,
8,
8
] | 5 | [
[
0.55845043,
0.5,
0.5
],
[
0.03050407,
0,
0
],
[
0.32018188,
0,
0.5
],
[
0.60409804,
0.5,
0
],
[
0.98685698,
0.5,
0.5
]
] | [
[
4.14192643,
0,
2.5361984724016617e-16
],
[
6.66072570537729e-16,
4.14192643,
2.5361984724016617e-16
],
[
0,
0,
4.14192643
]
] | [
true,
true,
true
] |
18,331 | # generated using pymatgen
data_BaBiN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54173211
_cell_length_b 4.54173211
_cell_length_c 4.54173211
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaBiN3
_chemical_formula_sum 'Ba1 Bi1 N3'
_cell_volume 93.68380947
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00135646 0.00000000 -0.00000000 1
Ba Ba1 1 0.50129553 0.50000000 0.50000000 1
N N2 1 0.50114834 0.00000000 0.50000000 1
N N3 1 0.50114834 0.50000000 0.00000000 1
N N4 1 0.00110768 0.50000000 0.50000000 1
| BiBaN3 | 2.82 | 2.38774 | 0 | 0 | 99 | 221 | # generated using pymatgen
data_BaBiN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54173211
_cell_length_b 4.54173211
_cell_length_c 4.54173211
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaBiN3
_chemical_formula_sum 'Ba1 Bi1 N3'
_cell_volume 93.68380954
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi1 1 0.50000000 0.50000000 0.50000000 1.0
N N2 1 0.00000000 0.50000000 0.00000000 1.0
N N3 1 0.00000000 0.00000000 0.50000000 1.0
N N4 1 0.50000000 0.00000000 0.00000000 1.0
| [
56,
83,
7,
7,
7
] | 5 | [
[
0.50129553,
0.5,
0.5
],
[
0.00135646,
0,
0
],
[
0.50114834,
0,
0.5
],
[
0.50114834,
0.5,
0
],
[
0.00110768,
0.5,
0.5
]
] | [
[
4.54173211,
0,
2.781008845548127e-16
],
[
7.30366227485466e-16,
4.54173211,
2.781008845548127e-16
],
[
0,
0,
4.54173211
]
] | [
true,
true,
true
] |
2,257 | # generated using pymatgen
data_TlCuNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26986955
_cell_length_b 4.26986955
_cell_length_c 4.26986955
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCuNO2
_chemical_formula_sum 'Tl1 Cu1 N1 O2'
_cell_volume 77.84734766
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00021639 0.00000000 0.00000000 1
Tl Tl1 1 0.50516791 0.50000000 0.50000000 1
N N2 1 0.49983471 0.00000000 0.50000000 1
O O3 1 0.49987032 0.50000000 0.00000000 1
O O4 1 0.00484992 0.50000000 0.50000000 1
| CuTlO2N | 2.24 | 2.23552 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_TlCuNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26986955
_cell_length_b 4.26986955
_cell_length_c 4.26986955
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCuNO2
_chemical_formula_sum 'Tl1 Cu1 N1 O2'
_cell_volume 77.84734777
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50516791 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00021639 1.0
N N2 1 0.00000000 0.50000000 0.49983471 1.0
O O3 1 0.50000000 0.00000000 0.49987032 1.0
O O4 1 0.50000000 0.50000000 0.00484992 1.0
| [
81,
29,
7,
8,
8
] | 5 | [
[
0.50516791,
0.5,
0.5
],
[
0.00021639,
0,
0
],
[
0.49983471,
0,
0.5
],
[
0.49987032,
0.5,
0
],
[
0.00484992,
0.5,
0.5
]
] | [
[
4.26986955,
0,
2.6145410385921246e-16
],
[
6.866473934519587e-16,
4.26986955,
2.6145410385921246e-16
],
[
0,
0,
4.26986955
]
] | [
true,
true,
true
] |
17,085 | # generated using pymatgen
data_MgRhN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99299752
_cell_length_b 3.99299752
_cell_length_c 3.99299752
_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 63.66446905
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20863977 0.00000000 0.00000000 1
Rh Rh1 1 0.55125767 0.50000000 0.50000000 1
N N2 1 0.37464536 -0.00000000 0.50000000 1
N N3 1 0.37464536 0.50000000 0.00000000 1
N N4 1 -0.00725500 0.50000000 0.50000000 1
| MgRhN3 | 1.68 | 1.314835 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_MgRhN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99299752
_cell_length_b 3.99299752
_cell_length_c 3.99299752
_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 63.66446903
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20863977 1.0
Rh Rh1 1 0.50000000 0.50000000 0.55125767 1.0
N N2 1 0.00000000 0.50000000 0.37464536 1.0
N N3 1 0.50000000 0.00000000 0.37464536 1.0
N N4 1 0.50000000 0.50000000 0.99274500 1.0
| [
12,
45,
7,
7,
7
] | 5 | [
[
0.20863977,
0,
0
],
[
0.55125767,
0.5,
0.5
],
[
0.37464536,
0,
0.5
],
[
0.37464536,
0.5,
0
],
[
0.992745,
0.5,
0.5
]
] | [
[
3.99299752,
0,
2.4450058159356596e-16
],
[
6.421229752014638e-16,
3.99299752,
2.4450058159356596e-16
],
[
0,
0,
3.99299752
]
] | [
true,
true,
true
] |
4,760 | # generated using pymatgen
data_CoReNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96039933
_cell_length_b 3.96039933
_cell_length_c 3.96039933
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoReNOF
_chemical_formula_sum 'Co1 Re1 N1 O1 F1'
_cell_volume 62.11792418
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00007156 0.00000000 0.00000000 1
Re Re1 1 0.50407812 0.50000000 0.50000000 1
F F2 1 0.49997683 0.00000000 0.50000000 1
N N3 1 0.50162941 0.50000000 0.00000000 1
O O4 1 0.00450610 0.50000000 0.50000000 1
| CoReOFN | 1.04 | 1.039335 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CoReNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96039933
_cell_length_b 3.96039933
_cell_length_c 3.96039933
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoReNOF
_chemical_formula_sum 'Co1 Re1 N1 O1 F1'
_cell_volume 62.11792429
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00007156 1.0
Re Re1 1 0.50000000 0.50000000 0.50407812 1.0
N N2 1 0.50000000 0.00000000 0.50162941 1.0
O O3 1 0.50000000 0.50000000 0.00450610 1.0
F F4 1 0.00000000 0.50000000 0.49997683 1.0
| [
27,
75,
7,
8,
9
] | 5 | [
[
0.00007156,
0,
0
],
[
0.50407812,
0.5,
0.5
],
[
0.50162941,
0.5,
0
],
[
0.0045061,
0.5,
0.5
],
[
0.49997683,
0,
0.5
]
] | [
[
3.96039933,
0,
2.425045181414911e-16
],
[
6.368807864337175e-16,
3.96039933,
2.425045181414911e-16
],
[
0,
0,
3.96039933
]
] | [
true,
true,
true
] |
6,391 | # generated using pymatgen
data_AlIrN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76752224
_cell_length_b 3.76752224
_cell_length_c 3.76752224
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlIrN2O
_chemical_formula_sum 'Al1 Ir1 N2 O1'
_cell_volume 53.47705396
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.17672330 0.00000000 -0.00000000 1
Al Al1 1 0.47596165 0.50000000 0.50000000 1
N N2 1 0.54705759 0.00000000 0.50000000 1
N N3 1 0.54705759 0.50000000 -0.00000000 1
O O4 1 -0.00451540 0.50000000 0.50000000 1
| IrAlON2 | 1.42 | 1.426075 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_AlIrN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76752224
_cell_length_b 3.76752224
_cell_length_c 3.76752224
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlIrN2O
_chemical_formula_sum 'Al1 Ir1 N2 O1'
_cell_volume 53.47705395
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.47596165 1.0
Ir Ir1 1 0.00000000 0.00000000 0.82327670 1.0
N N2 1 0.00000000 0.50000000 0.54705759 1.0
N N3 1 0.50000000 0.00000000 0.54705759 1.0
O O4 1 0.50000000 0.50000000 0.99548460 1.0
| [
13,
77,
7,
7,
8
] | 5 | [
[
0.47596165,
0.5,
0.5
],
[
0.8232767,
0,
0
],
[
0.54705759,
0,
0.5
],
[
0.54705759,
0.5,
0
],
[
0.9954846,
0.5,
0.5
]
] | [
[
3.76752224,
0,
2.306942025966233e-16
],
[
6.058637847304456e-16,
3.76752224,
2.306942025966233e-16
],
[
0,
0,
3.76752224
]
] | [
true,
true,
true
] |
4,355 | # generated using pymatgen
data_FeCoNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82719519
_cell_length_b 3.82719519
_cell_length_c 3.82719519
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCoNOF
_chemical_formula_sum 'Fe1 Co1 N1 O1 F1'
_cell_volume 56.05854712
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00022469 0.00000000 0.00000000 1
Fe Fe1 1 0.50588814 0.50000000 0.50000000 1
F F2 1 0.49970725 0.00000000 0.50000000 1
N N3 1 0.49937384 0.50000000 0.00000000 1
O O4 1 0.00429843 0.50000000 0.50000000 1
| CoFeOFN | 1.24 | 1.192664 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_FeCoNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82719519
_cell_length_b 3.82719519
_cell_length_c 3.82719519
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCoNOF
_chemical_formula_sum 'Fe1 Co1 N1 O1 F1'
_cell_volume 56.05854694
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50588814 1.0
Co Co1 1 0.00000000 0.00000000 0.00022469 1.0
N N2 1 0.50000000 0.00000000 0.49937384 1.0
O O3 1 0.50000000 0.50000000 0.00429843 1.0
F F4 1 0.00000000 0.50000000 0.49970725 1.0
| [
26,
27,
7,
8,
9
] | 5 | [
[
0.50588814,
0.5,
0.5
],
[
0.00022469,
0,
0
],
[
0.49937384,
0.5,
0
],
[
0.00429843,
0.5,
0.5
],
[
0.49970725,
0,
0.5
]
] | [
[
3.82719519,
0,
2.3434811695728233e-16
],
[
6.154599269772478e-16,
3.82719519,
2.3434811695728233e-16
],
[
0,
0,
3.82719519
]
] | [
true,
true,
true
] |
17,130 | # generated using pymatgen
data_Mg2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99846433
_cell_length_b 3.99846433
_cell_length_c 3.99846433
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2N3
_chemical_formula_sum 'Mg2 N3'
_cell_volume 63.92631605
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00029306 0.00000000 0.00000000 1
Mg Mg1 1 0.50498147 0.50000000 0.50000000 1
N N2 1 0.49992414 0.00000000 0.50000000 1
N N3 1 0.49992414 0.50000000 0.00000000 1
N N4 1 0.00469910 0.50000000 0.50000000 1
| MgMgN3 | 2.62 | 1.88998 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_Mg2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99846433
_cell_length_b 3.99846433
_cell_length_c 3.99846433
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2N3
_chemical_formula_sum 'Mg2 N3'
_cell_volume 63.92631614
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00029306 1.0
Mg Mg1 1 0.50000000 0.50000000 0.50498147 1.0
N N2 1 0.00000000 0.50000000 0.49992414 1.0
N N3 1 0.50000000 0.00000000 0.49992414 1.0
N N4 1 0.50000000 0.50000000 0.00469910 1.0
| [
12,
12,
7,
7,
7
] | 5 | [
[
0.00029306,
0,
0
],
[
0.50498147,
0.5,
0.5
],
[
0.49992414,
0,
0.5
],
[
0.49992414,
0.5,
0
],
[
0.0046991,
0.5,
0.5
]
] | [
[
3.99846433,
0,
2.448353271619683e-16
],
[
6.430021052997116e-16,
3.99846433,
2.448353271619683e-16
],
[
0,
0,
3.99846433
]
] | [
true,
true,
true
] |
17,255 | # generated using pymatgen
data_TiBeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44188509
_cell_length_b 3.44188509
_cell_length_c 3.44188509
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiBeN3
_chemical_formula_sum 'Ti1 Be1 N3'
_cell_volume 40.77454305
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00156262 0.00000000 -0.00000000 1
Be Be1 1 0.50193980 0.50000000 0.50000000 1
N N2 1 0.50138060 0.00000000 0.50000000 1
N N3 1 0.50138060 0.50000000 -0.00000000 1
N N4 1 0.00200500 0.50000000 0.50000000 1
| TiBeN3 | 1.68 | 1.634273 | 0 | 0 | 99 | 221 | # generated using pymatgen
data_TiBeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44188509
_cell_length_b 3.44188509
_cell_length_c 3.44188509
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiBeN3
_chemical_formula_sum 'Ti1 Be1 N3'
_cell_volume 40.77454288
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1.0
Be Be1 1 0.00000000 0.00000000 0.00000000 1.0
N N2 1 0.00000000 0.50000000 0.00000000 1.0
N N3 1 0.00000000 0.00000000 0.50000000 1.0
N N4 1 0.50000000 0.00000000 0.00000000 1.0
| [
22,
4,
7,
7,
7
] | 5 | [
[
0.00156262,
0,
0
],
[
0.5019398,
0.5,
0.5
],
[
0.5013806,
0,
0.5
],
[
0.5013806,
0.5,
0
],
[
0.002005,
0.5,
0.5
]
] | [
[
3.44188509,
0,
2.1075467792507498e-16
],
[
5.534973370813308e-16,
3.44188509,
2.1075467792507498e-16
],
[
0,
0,
3.44188509
]
] | [
true,
true,
true
] |
14,679 | # generated using pymatgen
data_NbAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68273830
_cell_length_b 3.68273830
_cell_length_c 3.68273830
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAlO3
_chemical_formula_sum 'Nb1 Al1 O3'
_cell_volume 49.94736439
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00266196 -0.00000000 -0.00000000 1
Al Al1 1 0.50159931 0.50000000 0.50000000 1
O O2 1 0.50158144 -0.00000000 0.50000000 1
O O3 1 0.50158144 0.50000000 0.00000000 1
O O4 1 0.00162687 0.50000000 0.50000000 1
| NbAlO3 | 0.62 | 0.61275 | 0 | 0 | 99 | 221 | # generated using pymatgen
data_NbAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68273830
_cell_length_b 3.68273830
_cell_length_c 3.68273830
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAlO3
_chemical_formula_sum 'Nb1 Al1 O3'
_cell_volume 49.94736426
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.50000000 0.50000000 1.0
Al Al1 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
| [
41,
13,
8,
8,
8
] | 5 | [
[
0.00266196,
0,
0
],
[
0.50159931,
0.5,
0.5
],
[
0.50158144,
0,
0.5
],
[
0.50158144,
0.5,
0
],
[
0.00162687,
0.5,
0.5
]
] | [
[
3.6827383,
0,
2.2550268355961826e-16
],
[
5.922294873061631e-16,
3.6827383,
2.2550268355961826e-16
],
[
0,
0,
3.6827383
]
] | [
true,
true,
true
] |
15,469 | # generated using pymatgen
data_MgBeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49657993
_cell_length_b 3.49657993
_cell_length_c 3.49657993
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgBeO3
_chemical_formula_sum 'Mg1 Be1 O3'
_cell_volume 42.74943533
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00185592 -0.00000000 0.00000000 1
Be Be1 1 0.50209672 0.50000000 0.50000000 1
O O2 1 0.50164293 0.00000000 0.50000000 1
O O3 1 0.50164293 0.50000000 0.00000000 1
O O4 1 0.00153195 0.50000000 0.50000000 1
| MgBeO3 | 1.14 | 1.133279 | 0 | 0 | 99 | 221 | # generated using pymatgen
data_MgBeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49657993
_cell_length_b 3.49657993
_cell_length_c 3.49657993
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgBeO3
_chemical_formula_sum 'Mg1 Be1 O3'
_cell_volume 42.74943520
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Be Be1 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
| [
12,
4,
8,
8,
8
] | 5 | [
[
0.00185592,
0,
0
],
[
0.50209672,
0.5,
0.5
],
[
0.50164293,
0,
0.5
],
[
0.50164293,
0.5,
0
],
[
0.00153195,
0.5,
0.5
]
] | [
[
3.49657993,
0,
2.141037709618688e-16
],
[
5.622929381837747e-16,
3.49657993,
2.141037709618688e-16
],
[
0,
0,
3.49657993
]
] | [
true,
true,
true
] |
7,304 | # generated using pymatgen
data_ScAsN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81535639
_cell_length_b 3.81535639
_cell_length_c 3.81535639
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAsN2O
_chemical_formula_sum 'Sc1 As1 N2 O1'
_cell_volume 55.53993092
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15110961 0.00000000 0.00000000 1
As As1 1 0.54691935 0.50000000 0.50000000 1
N N2 1 0.46089389 0.00000000 0.50000000 1
N N3 1 0.46089389 0.50000000 0.00000000 1
O O4 1 0.01396187 0.50000000 0.50000000 1
| ScAsON2 | 1.06 | 1.056859 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_ScAsN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81535639
_cell_length_b 3.81535639
_cell_length_c 3.81535639
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAsN2O
_chemical_formula_sum 'Sc1 As1 N2 O1'
_cell_volume 55.53993077
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15110961 1.0
As As1 1 0.50000000 0.50000000 0.54691935 1.0
N N2 1 0.00000000 0.50000000 0.46089389 1.0
N N3 1 0.50000000 0.00000000 0.46089389 1.0
O O4 1 0.50000000 0.50000000 0.01396187 1.0
| [
21,
33,
7,
7,
8
] | 5 | [
[
0.15110961,
0,
0
],
[
0.54691935,
0.5,
0.5
],
[
0.46089389,
0,
0.5
],
[
0.46089389,
0.5,
0
],
[
0.01396187,
0.5,
0.5
]
] | [
[
3.81535639,
0,
2.3362319953099503e-16
],
[
6.135561027347486e-16,
3.81535639,
2.3362319953099503e-16
],
[
0,
0,
3.81535639
]
] | [
true,
true,
true
] |
4,447 | # generated using pymatgen
data_CrIrNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81662416
_cell_length_b 3.81662416
_cell_length_c 3.81662416
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrIrNOF
_chemical_formula_sum 'Cr1 Ir1 N1 O1 F1'
_cell_volume 55.59531370
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00174147 0.00000000 0.00000000 1
Cr Cr1 1 0.50584075 0.50000000 0.50000000 1
F F2 1 0.49913778 0.00000000 0.50000000 1
N N3 1 0.50085356 0.50000000 0.00000000 1
O O4 1 0.00277833 0.50000000 0.50000000 1
| IrCrOFN | 1.68 | 1.623162 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CrIrNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81662416
_cell_length_b 3.81662416
_cell_length_c 3.81662416
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrIrNOF
_chemical_formula_sum 'Cr1 Ir1 N1 O1 F1'
_cell_volume 55.59531374
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50584075 1.0
Ir Ir1 1 0.00000000 0.00000000 0.00174147 1.0
N N2 1 0.50000000 0.00000000 0.50085356 1.0
O O3 1 0.50000000 0.50000000 0.00277833 1.0
F F4 1 0.00000000 0.50000000 0.49913778 1.0
| [
24,
77,
7,
8,
9
] | 5 | [
[
0.50584075,
0.5,
0.5
],
[
0.00174147,
0,
0
],
[
0.50085356,
0.5,
0
],
[
0.00277833,
0.5,
0.5
],
[
0.49913778,
0,
0.5
]
] | [
[
3.81662416,
0,
2.337008280546228e-16
],
[
6.137599756999066e-16,
3.81662416,
2.337008280546228e-16
],
[
0,
0,
3.81662416
]
] | [
true,
true,
true
] |
16,944 | # generated using pymatgen
data_CdFeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00806708
_cell_length_b 4.00806708
_cell_length_c 4.00806708
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdFeN3
_chemical_formula_sum 'Cd1 Fe1 N3'
_cell_volume 64.38800134
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68817583 0.00000000 -0.00000000 1
Cd Cd1 1 1.09569849 0.50000000 0.50000000 1
N N2 1 0.68363842 0.00000000 0.50000000 1
N N3 1 0.68363842 0.50000000 0.00000000 1
N N4 1 0.58866498 0.50000000 0.50000000 1
| FeCdN3 | 1.78 | 1.683165 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CdFeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00806708
_cell_length_b 4.00806708
_cell_length_c 4.00806708
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdFeN3
_chemical_formula_sum 'Cd1 Fe1 N3'
_cell_volume 64.38800130
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.09569849 1.0
Fe Fe1 1 0.00000000 0.00000000 0.68817583 1.0
N N2 1 0.00000000 0.50000000 0.68363842 1.0
N N3 1 0.50000000 0.00000000 0.68363842 1.0
N N4 1 0.50000000 0.50000000 0.58866498 1.0
| [
48,
26,
7,
7,
7
] | 5 | [
[
0.09569848999999997,
0.5,
0.5
],
[
0.68817583,
0,
0
],
[
0.68363842,
0,
0.5
],
[
0.68363842,
0.5,
0
],
[
0.58866498,
0.5,
0.5
]
] | [
[
4.00806708,
0,
2.454233260144939e-16
],
[
6.445463452771299e-16,
4.00806708,
2.454233260144939e-16
],
[
0,
0,
4.00806708
]
] | [
true,
true,
true
] |
18,445 | # generated using pymatgen
data_SbTeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06672624
_cell_length_b 4.06672624
_cell_length_c 4.06672624
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbTeN3
_chemical_formula_sum 'Sb1 Te1 N3'
_cell_volume 67.25658537
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Sb Sb1 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
| TeSbN3 | 1.7 | 1.696327 | 0 | 0 | 221 | 221 | # generated using pymatgen
data_SbTeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06672624
_cell_length_b 4.06672624
_cell_length_c 4.06672624
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbTeN3
_chemical_formula_sum 'Sb1 Te1 N3'
_cell_volume 67.25658530
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Te Te1 1 0.00000000 0.00000000 0.00000000 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,
52,
7,
7,
7
] | 5 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | [
[
4.06672624,
0,
2.4901516364122755e-16
],
[
6.539794576578305e-16,
4.06672624,
2.4901516364122755e-16
],
[
0,
0,
4.06672624
]
] | [
true,
true,
true
] |
5,308 | # generated using pymatgen
data_BaYNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79942712
_cell_length_b 4.79942712
_cell_length_c 4.79942712
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYNOF
_chemical_formula_sum 'Ba1 Y1 N1 O1 F1'
_cell_volume 110.55240730
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00055237 0.00000000 0.00000000 1
Ba Ba1 1 0.50466681 0.50000000 0.50000000 1
F F2 1 0.49962174 0.00000000 0.50000000 1
N N3 1 0.50044894 0.50000000 0.00000000 1
O O4 1 0.00457452 0.50000000 0.50000000 1
| YBaOFN | 2.12 | 1.932538 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_BaYNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79942712
_cell_length_b 4.79942712
_cell_length_c 4.79942712
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYNOF
_chemical_formula_sum 'Ba1 Y1 N1 O1 F1'
_cell_volume 110.55240726
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50466681 1.0
Y Y1 1 0.00000000 0.00000000 0.00055237 1.0
N N2 1 0.50000000 0.00000000 0.50044894 1.0
O O3 1 0.50000000 0.50000000 0.00457452 1.0
F F4 1 0.00000000 0.50000000 0.49962174 1.0
| [
56,
39,
7,
8,
9
] | 5 | [
[
0.50466681,
0.5,
0.5
],
[
0.00055237,
0,
0
],
[
0.50044894,
0.5,
0
],
[
0.00457452,
0.5,
0.5
],
[
0.49962174,
0,
0.5
]
] | [
[
4.79942712,
0,
2.9388015301245e-16
],
[
7.718067457144307e-16,
4.79942712,
2.9388015301245e-16
],
[
0,
0,
4.79942712
]
] | [
true,
true,
true
] |
364 | # generated using pymatgen
data_ScCrNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07677928
_cell_length_b 4.07677928
_cell_length_c 4.07677928
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCrNO2
_chemical_formula_sum 'Sc1 Cr1 N1 O2'
_cell_volume 67.75659874
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00036226 -0.00000000 -0.00000000 1
Sc Sc1 1 0.50562414 0.50000000 0.50000000 1
N N2 1 0.49972150 0.00000000 0.50000000 1
O O3 1 0.49983293 0.50000000 -0.00000000 1
O O4 1 0.00450605 0.50000000 0.50000000 1
| CrScO2N | 1.4 | 1.406497 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_ScCrNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07677928
_cell_length_b 4.07677928
_cell_length_c 4.07677928
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCrNO2
_chemical_formula_sum 'Sc1 Cr1 N1 O2'
_cell_volume 67.75659875
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50562414 1.0
Cr Cr1 1 0.00000000 0.00000000 0.00036226 1.0
N N2 1 0.00000000 0.50000000 0.49972150 1.0
O O3 1 0.50000000 0.00000000 0.49983293 1.0
O O4 1 0.50000000 0.50000000 0.00450605 1.0
| [
21,
24,
7,
8,
8
] | 5 | [
[
0.50562414,
0.5,
0.5
],
[
0.00036226,
0,
0
],
[
0.4997215,
0,
0.5
],
[
0.49983293,
0.5,
0
],
[
0.00450605,
0.5,
0.5
]
] | [
[
4.07677928,
0,
2.4963073480411257e-16
],
[
6.55596109790041e-16,
4.07677928,
2.4963073480411257e-16
],
[
0,
0,
4.07677928
]
] | [
true,
true,
true
] |
10,630 | # generated using pymatgen
data_LiSnSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40435379
_cell_length_b 4.40435379
_cell_length_c 4.40435379
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSnSO2
_chemical_formula_sum 'Li1 Sn1 S1 O2'
_cell_volume 85.43711853
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07609368 -0.00000000 -0.00000000 1
Sn Sn1 1 0.54268935 0.50000000 0.50000000 1
S S2 1 0.29622395 -0.00000000 0.50000000 1
O O3 1 0.56944808 0.50000000 0.00000000 1
O O4 1 -0.00178708 0.50000000 0.50000000 1
| LiSnO2S | 1.14 | 0.835922 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_LiSnSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40435379
_cell_length_b 4.40435379
_cell_length_c 4.40435379
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSnSO2
_chemical_formula_sum 'Li1 Sn1 S1 O2'
_cell_volume 85.43711842
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07609368 1.0
Sn Sn1 1 0.50000000 0.50000000 0.54268935 1.0
S S2 1 0.00000000 0.50000000 0.29622395 1.0
O O3 1 0.50000000 0.00000000 0.56944808 1.0
O O4 1 0.50000000 0.50000000 0.99821292 1.0
| [
3,
50,
16,
8,
8
] | 5 | [
[
0.07609368,
0,
0
],
[
0.54268935,
0.5,
0.5
],
[
0.29622395,
0,
0.5
],
[
0.56944808,
0.5,
0
],
[
0.99821292,
0.5,
0.5
]
] | [
[
4.40435379,
0,
2.696888885618007e-16
],
[
7.082741086888136e-16,
4.40435379,
2.696888885618007e-16
],
[
0,
0,
4.40435379
]
] | [
true,
true,
true
] |
18,156 | # generated using pymatgen
data_HfCrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18586462
_cell_length_b 4.18586462
_cell_length_c 4.18586462
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCrN3
_chemical_formula_sum 'Hf1 Cr1 N3'
_cell_volume 73.34247034
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Hf Hf1 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
| CrHfN3 | 1.5 | 1.40975 | 0 | 0 | 221 | 221 | # generated using pymatgen
data_HfCrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18586462
_cell_length_b 4.18586462
_cell_length_c 4.18586462
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCrN3
_chemical_formula_sum 'Hf1 Cr1 N3'
_cell_volume 73.34247046
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr1 1 0.00000000 0.00000000 0.00000000 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
| [
72,
24,
7,
7,
7
] | 5 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | [
[
4.18586462,
0,
2.563102854273576e-16
],
[
6.731383703902087e-16,
4.18586462,
2.563102854273576e-16
],
[
0,
0,
4.18586462
]
] | [
true,
true,
true
] |
15,952 | # generated using pymatgen
data_CsGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50599616
_cell_length_b 4.50599616
_cell_length_c 4.50599616
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsGaO3
_chemical_formula_sum 'Cs1 Ga1 O3'
_cell_volume 91.48975233
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00100889 -0.00000000 -0.00000000 1
Cs Cs1 1 0.50519717 0.50000000 0.50000000 1
O O2 1 0.50472290 -0.00000000 0.50000000 1
O O3 1 0.50472290 0.50000000 -0.00000000 1
O O4 1 0.00456976 0.50000000 0.50000000 1
| GaCsO3 | 2.18 | 2.185715 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CsGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50599616
_cell_length_b 4.50599616
_cell_length_c 4.50599616
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsGaO3
_chemical_formula_sum 'Cs1 Ga1 O3'
_cell_volume 91.48975231
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50519717 1.0
Ga Ga1 1 0.00000000 0.00000000 0.00100889 1.0
O O2 1 0.00000000 0.50000000 0.50472290 1.0
O O3 1 0.50000000 0.00000000 0.50472290 1.0
O O4 1 0.50000000 0.50000000 0.00456976 1.0
| [
55,
31,
8,
8,
8
] | 5 | [
[
0.50519717,
0.5,
0.5
],
[
0.00100889,
0,
0
],
[
0.5047229,
0,
0.5
],
[
0.5047229,
0.5,
0
],
[
0.00456976,
0.5,
0.5
]
] | [
[
4.50599616,
0,
2.7591268871571324e-16
],
[
7.246194484251948e-16,
4.50599616,
2.7591268871571324e-16
],
[
0,
0,
4.50599616
]
] | [
true,
true,
true
] |
14,077 | # generated using pymatgen
data_NaGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91195959
_cell_length_b 3.91195959
_cell_length_c 3.91195959
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaGaO3
_chemical_formula_sum 'Na1 Ga1 O3'
_cell_volume 59.86639118
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00163619 0.00000000 0.00000000 1
Ga Ga1 1 0.50122356 0.50000000 0.50000000 1
O O2 1 0.50159559 -0.00000000 0.50000000 1
O O3 1 0.50159559 0.50000000 0.00000000 1
O O4 1 0.00164010 0.50000000 0.50000000 1
| NaGaO3 | 0.72 | 0.72944 | 0 | 0 | 99 | 221 | # generated using pymatgen
data_NaGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91195959
_cell_length_b 3.91195959
_cell_length_c 3.91195959
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaGaO3
_chemical_formula_sum 'Na1 Ga1 O3'
_cell_volume 59.86639127
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 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,
31,
8,
8,
8
] | 5 | [
[
0.00163619,
0,
0
],
[
0.50122356,
0.5,
0.5
],
[
0.50159559,
0,
0.5
],
[
0.50159559,
0.5,
0
],
[
0.0016401,
0.5,
0.5
]
] | [
[
3.91195959,
0,
2.395384395143646e-16
],
[
6.290910821298728e-16,
3.91195959,
2.395384395143646e-16
],
[
0,
0,
3.91195959
]
] | [
true,
true,
true
] |
13,331 | # generated using pymatgen
data_LaWO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69783226
_cell_length_b 4.69783226
_cell_length_c 4.69783226
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaWO2F
_chemical_formula_sum 'La1 W1 O2 F1'
_cell_volume 103.67940990
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00044532 0.00000000 0.00000000 1
La La1 1 0.50587370 0.50000000 0.50000000 1
F F2 1 0.49961695 0.00000000 0.50000000 1
O O3 1 0.49947388 0.50000000 0.00000000 1
O O4 1 0.00476431 0.50000000 0.50000000 1
| WLaO2F | 1.9 | 1.896611 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_LaWO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69783226
_cell_length_b 4.69783226
_cell_length_c 4.69783226
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaWO2F
_chemical_formula_sum 'La1 W1 O2 F1'
_cell_volume 103.67941012
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50587370 1.0
W W1 1 0.00000000 0.00000000 0.00044532 1.0
O O2 1 0.50000000 0.00000000 0.49947388 1.0
O O3 1 0.50000000 0.50000000 0.00476431 1.0
F F4 1 0.00000000 0.50000000 0.49961695 1.0
| [
57,
74,
8,
8,
9
] | 5 | [
[
0.5058737,
0.5,
0.5
],
[
0.00044532,
0,
0
],
[
0.49947388,
0.5,
0
],
[
0.00476431,
0.5,
0.5
],
[
0.49961695,
0,
0.5
]
] | [
[
4.69783226,
0,
2.8765926200700883e-16
],
[
7.554690461687581e-16,
4.69783226,
2.8765926200700883e-16
],
[
0,
0,
4.69783226
]
] | [
true,
true,
true
] |
11,504 | # generated using pymatgen
data_CrSiO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74026560
_cell_length_b 3.74026560
_cell_length_c 3.74026560
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrSiO2F
_chemical_formula_sum 'Cr1 Si1 O2 F1'
_cell_volume 52.32477032
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Si Si1 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
| CrSiO2F | 1.02 | 0.921228 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CrSiO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74026560
_cell_length_b 3.74026560
_cell_length_c 3.74026560
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrSiO2F
_chemical_formula_sum 'Cr1 Si1 O2 F1'
_cell_volume 52.32477011
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Si Si1 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
| [
24,
14,
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
]
] | [
[
3.7402656,
0,
2.290252147500477e-16
],
[
6.014805827166374e-16,
3.7402656,
2.290252147500477e-16
],
[
0,
0,
3.7402656
]
] | [
true,
true,
true
] |
8,370 | # generated using pymatgen
data_HfTlSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55389150
_cell_length_b 4.55389150
_cell_length_c 4.55389150
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTlSO2
_chemical_formula_sum 'Hf1 Tl1 S1 O2'
_cell_volume 94.43827324
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.03102762 0.00000000 0.00000000 1
Hf Hf1 1 0.58251359 0.50000000 0.50000000 1
S S2 1 0.38170469 0.00000000 0.50000000 1
O O3 1 0.57642707 0.50000000 0.00000000 1
O O4 1 -0.00146421 0.50000000 0.50000000 1
| TlHfO2S | 0.7 | 0.692559 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_HfTlSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55389150
_cell_length_b 4.55389150
_cell_length_c 4.55389150
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTlSO2
_chemical_formula_sum 'Hf1 Tl1 S1 O2'
_cell_volume 94.43827311
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58251359 1.0
Tl Tl1 1 0.00000000 0.00000000 0.96897238 1.0
S S2 1 0.00000000 0.50000000 0.38170469 1.0
O O3 1 0.50000000 0.00000000 0.57642707 1.0
O O4 1 0.50000000 0.50000000 0.99853579 1.0
| [
72,
81,
16,
8,
8
] | 5 | [
[
0.58251359,
0.5,
0.5
],
[
0.96897238,
0,
0
],
[
0.38170469,
0,
0.5
],
[
0.57642707,
0.5,
0
],
[
0.99853579,
0.5,
0.5
]
] | [
[
4.5538915,
0,
2.788454324569669e-16
],
[
7.323216065319912e-16,
4.5538915,
2.788454324569669e-16
],
[
0,
0,
4.5538915
]
] | [
true,
true,
true
] |
95 | # generated using pymatgen
data_TlNiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25825769
_cell_length_b 4.25825769
_cell_length_c 4.25825769
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlNiNO2
_chemical_formula_sum 'Tl1 Ni1 N1 O2'
_cell_volume 77.21395852
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00021345 0.00000000 0.00000000 1
Tl Tl1 1 0.50512738 0.50000000 0.50000000 1
N N2 1 0.49992989 0.00000000 0.50000000 1
O O3 1 0.49982378 0.50000000 0.00000000 1
O O4 1 0.00485109 0.50000000 0.50000000 1
| NiTlO2N | 2.42 | 2.425312 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_TlNiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25825769
_cell_length_b 4.25825769
_cell_length_c 4.25825769
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlNiNO2
_chemical_formula_sum 'Tl1 Ni1 N1 O2'
_cell_volume 77.21395856
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50512738 1.0
Ni Ni1 1 0.00000000 0.00000000 0.00021345 1.0
N N2 1 0.00000000 0.50000000 0.49992989 1.0
O O3 1 0.50000000 0.00000000 0.49982378 1.0
O O4 1 0.50000000 0.50000000 0.00485109 1.0
| [
81,
28,
7,
8,
8
] | 5 | [
[
0.50512738,
0.5,
0.5
],
[
0.00021345,
0,
0
],
[
0.49992989,
0,
0.5
],
[
0.49982378,
0.5,
0
],
[
0.00485109,
0.5,
0.5
]
] | [
[
4.25825769,
0,
2.607430825001551e-16
],
[
6.847800639448713e-16,
4.25825769,
2.607430825001551e-16
],
[
0,
0,
4.25825769
]
] | [
true,
true,
true
] |
4,965 | # generated using pymatgen
data_LiInNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76969844
_cell_length_b 3.76969844
_cell_length_c 3.76969844
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiInNOF
_chemical_formula_sum 'Li1 In1 N1 O1 F1'
_cell_volume 53.56977602
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00047133 0.00000000 0.00000000 1
Li Li1 1 0.50525685 0.50000000 0.50000000 1
F F2 1 0.50003760 0.00000000 0.50000000 1
N N3 1 0.49965493 0.50000000 0.00000000 1
O O4 1 0.00456570 0.50000000 0.50000000 1
| InLiOFN | 1.7 | 1.531816 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_LiInNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76969844
_cell_length_b 3.76969844
_cell_length_c 3.76969844
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiInNOF
_chemical_formula_sum 'Li1 In1 N1 O1 F1'
_cell_volume 53.56977590
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50525685 1.0
In In1 1 0.00000000 0.00000000 0.00047133 1.0
N N2 1 0.50000000 0.00000000 0.49965493 1.0
O O3 1 0.50000000 0.50000000 0.00456570 1.0
F F4 1 0.00000000 0.50000000 0.50003760 1.0
| [
3,
49,
7,
8,
9
] | 5 | [
[
0.50525685,
0.5,
0.5
],
[
0.00047133,
0,
0
],
[
0.49965493,
0.5,
0
],
[
0.0045657,
0.5,
0.5
],
[
0.5000376,
0,
0.5
]
] | [
[
3.76969844,
0,
2.308274564148385e-16
],
[
6.062137443814682e-16,
3.76969844,
2.308274564148385e-16
],
[
0,
0,
3.76969844
]
] | [
true,
true,
true
] |
517 | # generated using pymatgen
data_MgRhNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84853459
_cell_length_b 3.84853459
_cell_length_c 3.84853459
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgRhNO2
_chemical_formula_sum 'Mg1 Rh1 N1 O2'
_cell_volume 57.00148677
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00032620 -0.00000000 0.00000000 1
Mg Mg1 1 0.50505245 0.50000000 0.50000000 1
N N2 1 0.49976205 0.00000000 0.50000000 1
O O3 1 0.50007003 0.50000000 -0.00000000 1
O O4 1 0.00501982 0.50000000 0.50000000 1
| RhMgO2N | 2.04 | 2.043092 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_MgRhNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84853459
_cell_length_b 3.84853459
_cell_length_c 3.84853459
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgRhNO2
_chemical_formula_sum 'Mg1 Rh1 N1 O2'
_cell_volume 57.00148668
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50505245 1.0
Rh Rh1 1 0.00000000 0.00000000 0.00032620 1.0
N N2 1 0.00000000 0.50000000 0.49976205 1.0
O O3 1 0.50000000 0.00000000 0.50007003 1.0
O O4 1 0.50000000 0.50000000 0.00501982 1.0
| [
12,
45,
7,
8,
8
] | 5 | [
[
0.50505245,
0.5,
0.5
],
[
0.0003262,
0,
0
],
[
0.49976205,
0,
0.5
],
[
0.50007003,
0.5,
0
],
[
0.00501982,
0.5,
0.5
]
] | [
[
3.84853459,
0,
2.3565477835256854e-16
],
[
6.188915642242987e-16,
3.84853459,
2.3565477835256854e-16
],
[
0,
0,
3.84853459
]
] | [
true,
true,
true
] |
5,979 | # generated using pymatgen
data_MgSbN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99496299
_cell_length_b 3.99496299
_cell_length_c 3.99496299
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSbN2O
_chemical_formula_sum 'Mg1 Sb1 N2 O1'
_cell_volume 63.75852771
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00361357 0.00000000 0.00000000 1
Sb Sb1 1 0.50183323 0.50000000 0.50000000 1
N N2 1 0.50148910 0.00000000 0.50000000 1
N N3 1 0.50148910 0.50000000 0.00000000 1
O O4 1 0.00169500 0.50000000 0.50000000 1
| MgSbON2 | 1.42 | 1.238873 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_MgSbN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99496299
_cell_length_b 3.99496299
_cell_length_c 3.99496299
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSbN2O
_chemical_formula_sum 'Mg1 Sb1 N2 O1'
_cell_volume 63.75852785
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00361357 1.0
Sb Sb1 1 0.50000000 0.50000000 0.50183323 1.0
N N2 1 0.00000000 0.50000000 0.50148910 1.0
N N3 1 0.50000000 0.00000000 0.50148910 1.0
O O4 1 0.50000000 0.50000000 0.00169500 1.0
| [
12,
51,
7,
7,
8
] | 5 | [
[
0.00361357,
0,
0
],
[
0.50183323,
0.5,
0.5
],
[
0.5014891,
0,
0.5
],
[
0.5014891,
0.5,
0
],
[
0.001695,
0.5,
0.5
]
] | [
[
3.99496299,
0,
2.44620931920782e-16
],
[
6.424390468838898e-16,
3.99496299,
2.44620931920782e-16
],
[
0,
0,
3.99496299
]
] | [
true,
true,
true
] |
6,557 | # generated using pymatgen
data_CaScN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26583499
_cell_length_b 4.26583499
_cell_length_c 4.26583499
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaScN2O
_chemical_formula_sum 'Ca1 Sc1 N2 O1'
_cell_volume 77.62688462
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15522839 -0.00000000 -0.00000000 1
Ca Ca1 1 0.62801073 0.50000000 0.50000000 1
N N2 1 0.25613223 -0.00000000 0.50000000 1
N N3 1 0.25613223 0.50000000 -0.00000000 1
O O4 1 0.13850327 0.50000000 0.50000000 1
| ScCaON2 | 2 | 1.649281 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CaScN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26583499
_cell_length_b 4.26583499
_cell_length_c 4.26583499
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaScN2O
_chemical_formula_sum 'Ca1 Sc1 N2 O1'
_cell_volume 77.62688451
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62801073 1.0
Sc Sc1 1 0.00000000 0.00000000 0.15522839 1.0
N N2 1 0.00000000 0.50000000 0.25613223 1.0
N N3 1 0.50000000 0.00000000 0.25613223 1.0
O O4 1 0.50000000 0.50000000 0.13850327 1.0
| [
20,
21,
7,
7,
8
] | 5 | [
[
0.62801073,
0.5,
0.5
],
[
0.15522839,
0,
0
],
[
0.25613223,
0,
0.5
],
[
0.25613223,
0.5,
0
],
[
0.13850327,
0.5,
0.5
]
] | [
[
4.26583499,
0,
2.612070583097141e-16
],
[
6.859985867202108e-16,
4.26583499,
2.612070583097141e-16
],
[
0,
0,
4.26583499
]
] | [
true,
true,
true
] |
5,728 | # generated using pymatgen
data_ZnCrN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74303408
_cell_length_b 3.74303408
_cell_length_c 3.74303408
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCrN2O
_chemical_formula_sum 'Zn1 Cr1 N2 O1'
_cell_volume 52.44104589
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00054213 0.00000000 -0.00000000 1
Cr Cr1 1 0.50990283 0.50000000 0.50000000 1
N N2 1 0.49911166 -0.00000000 0.50000000 1
N N3 1 0.49911166 0.50000000 0.00000000 1
O O4 1 0.00161271 0.50000000 0.50000000 1
| ZnCrON2 | 1.18 | 1.014125 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_ZnCrN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74303408
_cell_length_b 3.74303408
_cell_length_c 3.74303408
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCrN2O
_chemical_formula_sum 'Zn1 Cr1 N2 O1'
_cell_volume 52.44104581
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00054213 1.0
Cr Cr1 1 0.50000000 0.50000000 0.50990283 1.0
N N2 1 0.00000000 0.50000000 0.49911166 1.0
N N3 1 0.50000000 0.00000000 0.49911166 1.0
O O4 1 0.50000000 0.50000000 0.00161271 1.0
| [
30,
24,
7,
7,
8
] | 5 | [
[
0.00054213,
0,
0
],
[
0.50990283,
0.5,
0.5
],
[
0.49911166,
0,
0.5
],
[
0.49911166,
0.5,
0
],
[
0.00161271,
0.5,
0.5
]
] | [
[
3.74303408,
0,
2.291947352585729e-16
],
[
6.019257882559551e-16,
3.74303408,
2.291947352585729e-16
],
[
0,
0,
3.74303408
]
] | [
true,
true,
true
] |
17,702 | # generated using pymatgen
data_BeIrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87426130
_cell_length_b 3.87426130
_cell_length_c 3.87426130
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeIrN3
_chemical_formula_sum 'Be1 Ir1 N3'
_cell_volume 58.15227703
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27127137 0.00000000 0.00000000 1
Ir Ir1 1 0.49830370 0.50000000 0.50000000 1
N N2 1 0.30803887 -0.00000000 0.50000000 1
N N3 1 0.30803887 0.50000000 0.00000000 1
N N4 1 -0.06722181 0.50000000 0.50000000 1
| BeIrN3 | 1.46 | 1.415717 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_BeIrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87426130
_cell_length_b 3.87426130
_cell_length_c 3.87426130
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeIrN3
_chemical_formula_sum 'Be1 Ir1 N3'
_cell_volume 58.15227709
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27127137 1.0
Ir Ir1 1 0.50000000 0.50000000 0.49830370 1.0
N N2 1 0.00000000 0.50000000 0.30803887 1.0
N N3 1 0.50000000 0.00000000 0.30803887 1.0
N N4 1 0.50000000 0.50000000 0.93277819 1.0
| [
4,
77,
7,
7,
7
] | 5 | [
[
0.27127137,
0,
0
],
[
0.4983037,
0.5,
0.5
],
[
0.30803887,
0,
0.5
],
[
0.30803887,
0.5,
0
],
[
0.93277819,
0.5,
0.5
]
] | [
[
3.8742613,
0,
2.372300850052732e-16
],
[
6.23028734729565e-16,
3.8742613,
2.372300850052732e-16
],
[
0,
0,
3.8742613
]
] | [
true,
true,
true
] |
15,271 | # generated using pymatgen
data_ScZnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07121783
_cell_length_b 4.07121783
_cell_length_c 4.07121783
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScZnO3
_chemical_formula_sum 'Sc1 Zn1 O3'
_cell_volume 67.47968105
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00032808 -0.00000000 -0.00000000 1
Sc Sc1 1 0.50611962 0.50000000 0.50000000 1
O O2 1 0.49996137 -0.00000000 0.50000000 1
O O3 1 0.49996137 0.50000000 0.00000000 1
O O4 1 0.00452011 0.50000000 0.50000000 1
| ZnScO3 | 1.12 | 1.120346 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_ScZnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07121783
_cell_length_b 4.07121783
_cell_length_c 4.07121783
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScZnO3
_chemical_formula_sum 'Sc1 Zn1 O3'
_cell_volume 67.47968081
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50611962 1.0
Zn Zn1 1 0.00000000 0.00000000 0.00032808 1.0
O O2 1 0.00000000 0.50000000 0.49996137 1.0
O O3 1 0.50000000 0.00000000 0.49996137 1.0
O O4 1 0.50000000 0.50000000 0.00452011 1.0
| [
21,
30,
8,
8,
8
] | 5 | [
[
0.50611962,
0.5,
0.5
],
[
0.00032808,
0,
0
],
[
0.49996137,
0,
0.5
],
[
0.49996137,
0.5,
0
],
[
0.00452011,
0.5,
0.5
]
] | [
[
4.07121783,
0,
2.4929019420705666e-16
],
[
6.5470176041903655e-16,
4.07121783,
2.4929019420705666e-16
],
[
0,
0,
4.07121783
]
] | [
true,
true,
true
] |
17,120 | # generated using pymatgen
data_TlOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16516549
_cell_length_b 4.16516549
_cell_length_c 4.16516549
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlOsN3
_chemical_formula_sum 'Tl1 Os1 N3'
_cell_volume 72.25980491
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Tl Tl1 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
| OsTlN3 | 3.54 | 3.453484 | 0 | 0 | 221 | 221 | # generated using pymatgen
data_TlOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16516549
_cell_length_b 4.16516549
_cell_length_c 4.16516549
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlOsN3
_chemical_formula_sum 'Tl1 Os1 N3'
_cell_volume 72.25980484
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Os Os1 1 0.00000000 0.00000000 0.00000000 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
| [
81,
76,
7,
7,
7
] | 5 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | [
[
4.16516549,
0,
2.5504282926237584e-16
],
[
6.698096964120485e-16,
4.16516549,
2.5504282926237584e-16
],
[
0,
0,
4.16516549
]
] | [
true,
true,
true
] |
1,138 | # generated using pymatgen
data_HgPtNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03920839
_cell_length_b 4.03920839
_cell_length_c 4.03920839
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgPtNO2
_chemical_formula_sum 'Hg1 Pt1 N1 O2'
_cell_volume 65.90051074
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07734289 0.00000000 0.00000000 1
Pt Pt1 1 0.52603093 0.50000000 0.50000000 1
N N2 1 0.46902289 0.00000000 0.50000000 1
O O3 1 0.42958045 0.50000000 0.00000000 1
O O4 1 0.01055447 0.50000000 0.50000000 1
| HgPtO2N | 1.7 | 1.697211 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_HgPtNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03920839
_cell_length_b 4.03920839
_cell_length_c 4.03920839
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgPtNO2
_chemical_formula_sum 'Hg1 Pt1 N1 O2'
_cell_volume 65.90051057
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07734289 1.0
Pt Pt1 1 0.50000000 0.50000000 0.52603093 1.0
N N2 1 0.00000000 0.50000000 0.46902289 1.0
O O3 1 0.50000000 0.00000000 0.42958045 1.0
O O4 1 0.50000000 0.50000000 0.01055447 1.0
| [
80,
78,
7,
8,
8
] | 5 | [
[
0.07734289,
0,
0
],
[
0.52603093,
0.5,
0.5
],
[
0.46902289,
0,
0.5
],
[
0.42958045,
0.5,
0
],
[
0.01055447,
0.5,
0.5
]
] | [
[
4.03920839,
0,
2.473301812951317e-16
],
[
6.4955424987229e-16,
4.03920839,
2.473301812951317e-16
],
[
0,
0,
4.03920839
]
] | [
true,
true,
true
] |
7,242 | # generated using pymatgen
data_CrOsN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89883899
_cell_length_b 3.89883899
_cell_length_c 3.89883899
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrOsN2O
_chemical_formula_sum 'Cr1 Os1 N2 O1'
_cell_volume 59.26603900
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00035963 0.00000000 -0.00000000 1
Os Os1 1 0.50183538 0.50000000 0.50000000 1
N N2 1 0.50214736 -0.00000000 0.50000000 1
N N3 1 0.50214736 0.50000000 -0.00000000 1
O O4 1 0.00213839 0.50000000 0.50000000 1
| CrOsON2 | 1.3 | 1.202717 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CrOsN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89883899
_cell_length_b 3.89883899
_cell_length_c 3.89883899
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrOsN2O
_chemical_formula_sum 'Cr1 Os1 N2 O1'
_cell_volume 59.26603888
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00035963 1.0
Os Os1 1 0.50000000 0.50000000 0.50183538 1.0
N N2 1 0.00000000 0.50000000 0.50214736 1.0
N N3 1 0.50000000 0.00000000 0.50214736 1.0
O O4 1 0.50000000 0.50000000 0.00213839 1.0
| [
24,
76,
7,
7,
8
] | 5 | [
[
0.00035963,
0,
0
],
[
0.50183538,
0.5,
0.5
],
[
0.50214736,
0,
0.5
],
[
0.50214736,
0.5,
0
],
[
0.00213839,
0.5,
0.5
]
] | [
[
3.89883899,
0,
2.3873503447471997e-16
],
[
6.26981128726138e-16,
3.89883899,
2.3873503447471997e-16
],
[
0,
0,
3.89883899
]
] | [
true,
true,
true
] |
1,150 | # generated using pymatgen
data_CdOsNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10696220
_cell_length_b 4.10696220
_cell_length_c 4.10696220
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdOsNO2
_chemical_formula_sum 'Cd1 Os1 N1 O2'
_cell_volume 69.27270007
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.01875774 0.00000000 -0.00000000 1
Cd Cd1 1 0.35367620 0.50000000 0.50000000 1
N N2 1 -0.03416653 -0.00000000 0.50000000 1
O O3 1 0.16526519 0.50000000 0.00000000 1
O O4 1 -0.16558618 0.50000000 0.50000000 1
| OsCdO2N | 1.8 | 1.804838 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CdOsNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10696220
_cell_length_b 4.10696220
_cell_length_c 4.10696220
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdOsNO2
_chemical_formula_sum 'Cd1 Os1 N1 O2'
_cell_volume 69.27270029
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35367620 1.0
Os Os1 1 0.00000000 0.00000000 0.98124226 1.0
N N2 1 0.00000000 0.50000000 0.96583347 1.0
O O3 1 0.50000000 0.00000000 0.16526519 1.0
O O4 1 0.50000000 0.50000000 0.83441382 1.0
| [
48,
76,
7,
8,
8
] | 5 | [
[
0.3536762,
0.5,
0.5
],
[
0.98124226,
0,
0
],
[
0.96583347,
0,
0.5
],
[
0.16526519,
0.5,
0
],
[
0.83441382,
0.5,
0.5
]
] | [
[
4.1069622,
0,
2.514789056224586e-16
],
[
6.604498935185787e-16,
4.1069622,
2.514789056224586e-16
],
[
0,
0,
4.1069622
]
] | [
true,
true,
true
] |
2,720 | # generated using pymatgen
data_ZrRhNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21429366
_cell_length_b 4.21429366
_cell_length_c 4.21429366
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrRhNOF
_chemical_formula_sum 'Zr1 Rh1 N1 O1 F1'
_cell_volume 74.84699775
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22327204 0.00000000 0.00000000 1
Zr Zr1 1 0.45324107 0.50000000 0.50000000 1
F F2 1 0.54254561 0.00000000 0.50000000 1
N N3 1 0.30645892 0.50000000 0.00000000 1
O O4 1 -0.06858675 0.50000000 0.50000000 1
| RhZrOFN | 0.96 | 0.967567 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_ZrRhNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21429366
_cell_length_b 4.21429366
_cell_length_c 4.21429366
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrRhNOF
_chemical_formula_sum 'Zr1 Rh1 N1 O1 F1'
_cell_volume 74.84699770
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.45324107 1.0
Rh Rh1 1 0.00000000 0.00000000 0.22327204 1.0
N N2 1 0.50000000 0.00000000 0.30645892 1.0
O O3 1 0.50000000 0.50000000 0.93141325 1.0
F F4 1 0.00000000 0.50000000 0.54254561 1.0
| [
40,
45,
7,
8,
9
] | 5 | [
[
0.45324107,
0.5,
0.5
],
[
0.22327204,
0,
0
],
[
0.30645892,
0.5,
0
],
[
0.93141325,
0.5,
0.5
],
[
0.54254561,
0,
0.5
]
] | [
[
4.21429366,
0,
2.580510620692992e-16
],
[
6.77710108703465e-16,
4.21429366,
2.580510620692992e-16
],
[
0,
0,
4.21429366
]
] | [
true,
true,
true
] |
7,099 | # generated using pymatgen
data_SrHgN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34549592
_cell_length_b 4.34549592
_cell_length_c 4.34549592
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHgN2O
_chemical_formula_sum 'Sr1 Hg1 N2 O1'
_cell_volume 82.05745457
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02444657 -0.00000000 0.00000000 1
Hg Hg1 1 0.51862869 0.50000000 0.50000000 1
N N2 1 0.48951718 0.00000000 0.50000000 1
N N3 1 0.48951718 0.50000000 0.00000000 1
O O4 1 0.01743521 0.50000000 0.50000000 1
| SrHgON2 | 2.14 | 1.839521 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_SrHgN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34549592
_cell_length_b 4.34549592
_cell_length_c 4.34549592
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHgN2O
_chemical_formula_sum 'Sr1 Hg1 N2 O1'
_cell_volume 82.05745429
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02444657 1.0
Hg Hg1 1 0.50000000 0.50000000 0.51862869 1.0
N N2 1 0.00000000 0.50000000 0.48951718 1.0
N N3 1 0.50000000 0.00000000 0.48951718 1.0
O O4 1 0.50000000 0.50000000 0.01743521 1.0
| [
38,
80,
7,
7,
8
] | 5 | [
[
0.02444657,
0,
0
],
[
0.51862869,
0.5,
0.5
],
[
0.48951718,
0,
0.5
],
[
0.48951718,
0.5,
0
],
[
0.01743521,
0.5,
0.5
]
] | [
[
4.34549592,
0,
2.6608488345679414e-16
],
[
6.988090413029413e-16,
4.34549592,
2.6608488345679414e-16
],
[
0,
0,
4.34549592
]
] | [
true,
true,
true
] |
1,147 | # generated using pymatgen
data_TlReNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20854163
_cell_length_b 4.20854163
_cell_length_c 4.20854163
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlReNO2
_chemical_formula_sum 'Tl1 Re1 N1 O2'
_cell_volume 74.54094308
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.00035998 0.00000000 0.00000000 1
Tl Tl1 1 0.50497606 0.50000000 0.50000000 1
N N2 1 0.50003441 0.00000000 0.50000000 1
O O3 1 0.49979389 0.50000000 0.00000000 1
O O4 1 0.00480762 0.50000000 0.50000000 1
| ReTlO2N | 2.76 | 2.753668 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_TlReNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20854163
_cell_length_b 4.20854163
_cell_length_c 4.20854163
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlReNO2
_chemical_formula_sum 'Tl1 Re1 N1 O2'
_cell_volume 74.54094297
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50497606 1.0
Re Re1 1 0.00000000 0.00000000 0.00035998 1.0
N N2 1 0.00000000 0.50000000 0.50003441 1.0
O O3 1 0.50000000 0.00000000 0.49979389 1.0
O O4 1 0.50000000 0.50000000 0.00480762 1.0
| [
81,
75,
7,
8,
8
] | 5 | [
[
0.50497606,
0.5,
0.5
],
[
0.00035998,
0,
0
],
[
0.50003441,
0,
0.5
],
[
0.49979389,
0.5,
0
],
[
0.00480762,
0.5,
0.5
]
] | [
[
4.20854163,
0,
2.5769885181289425e-16
],
[
6.76785111731003e-16,
4.20854163,
2.5769885181289425e-16
],
[
0,
0,
4.20854163
]
] | [
true,
true,
true
] |
7,534 | # generated using pymatgen
data_TlGaN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52526426
_cell_length_b 4.52526426
_cell_length_c 4.52526426
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlGaN2O
_chemical_formula_sum 'Tl1 Ga1 N2 O1'
_cell_volume 92.66843648
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00032342 0.00000000 0.00000000 1
Tl Tl1 1 0.50515239 0.50000000 0.50000000 1
N N2 1 0.49979431 -0.00000000 0.50000000 1
N N3 1 0.49979431 0.50000000 0.00000000 1
O O4 1 0.00488913 0.50000000 0.50000000 1
| GaTlON2 | 2.36 | 2.271798 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_TlGaN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52526426
_cell_length_b 4.52526426
_cell_length_c 4.52526426
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlGaN2O
_chemical_formula_sum 'Tl1 Ga1 N2 O1'
_cell_volume 92.66843674
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50515239 1.0
Ga Ga1 1 0.00000000 0.00000000 0.00032342 1.0
N N2 1 0.00000000 0.50000000 0.49979431 1.0
N N3 1 0.50000000 0.00000000 0.49979431 1.0
O O4 1 0.50000000 0.50000000 0.00488913 1.0
| [
81,
31,
7,
7,
8
] | 5 | [
[
0.50515239,
0.5,
0.5
],
[
0.00032342,
0,
0
],
[
0.49979431,
0,
0.5
],
[
0.49979431,
0.5,
0
],
[
0.00488913,
0.5,
0.5
]
] | [
[
4.52526426,
0,
2.770925195652458e-16
],
[
7.277179952278183e-16,
4.52526426,
2.770925195652458e-16
],
[
0,
0,
4.52526426
]
] | [
true,
true,
true
] |
14,355 | # generated using pymatgen
data_BeSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03237001
_cell_length_b 4.03237001
_cell_length_c 4.03237001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeSnO3
_chemical_formula_sum 'Be1 Sn1 O3'
_cell_volume 65.56636813
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02181499 0.00000000 -0.00000000 1
Sn Sn1 1 0.52162359 0.50000000 0.50000000 1
O O2 1 0.52124009 0.00000000 0.50000000 1
O O3 1 0.52124009 0.50000000 0.00000000 1
O O4 1 0.02144938 0.50000000 0.50000000 1
| BeSnO3 | 1.64 | 1.642192 | 3.4 | 2.6 | 99 | 221 | # generated using pymatgen
data_BeSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03237001
_cell_length_b 4.03237001
_cell_length_c 4.03237001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeSnO3
_chemical_formula_sum 'Be1 Sn1 O3'
_cell_volume 65.56636821
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Sn Sn1 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
| [
4,
50,
8,
8,
8
] | 5 | [
[
0.02181499,
0,
0
],
[
0.52162359,
0.5,
0.5
],
[
0.52124009,
0,
0.5
],
[
0.52124009,
0.5,
0
],
[
0.02144938,
0.5,
0.5
]
] | [
[
4.03237001,
0,
2.4691145128621403e-16
],
[
6.484545544957805e-16,
4.03237001,
2.4691145128621403e-16
],
[
0,
0,
4.03237001
]
] | [
true,
true,
true
] |
15,300 | # generated using pymatgen
data_TaMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98140952
_cell_length_b 3.98140952
_cell_length_c 3.98140952
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaMoO3
_chemical_formula_sum 'Ta1 Mo1 O3'
_cell_volume 63.11179765
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00004450 -0.00000000 0.00000000 1
Mo Mo1 1 0.50433985 0.50000000 0.50000000 1
O O2 1 0.50037888 0.00000000 0.50000000 1
O O3 1 0.50037888 0.50000000 0.00000000 1
O O4 1 0.00457132 0.50000000 0.50000000 1
| TaMoO3 | 1.3 | 1.304513 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_TaMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98140952
_cell_length_b 3.98140952
_cell_length_c 3.98140952
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaMoO3
_chemical_formula_sum 'Ta1 Mo1 O3'
_cell_volume 63.11179781
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00004450 1.0
Mo Mo1 1 0.50000000 0.50000000 0.50433985 1.0
O O2 1 0.00000000 0.50000000 0.50037888 1.0
O O3 1 0.50000000 0.00000000 0.50037888 1.0
O O4 1 0.50000000 0.50000000 0.00457132 1.0
| [
73,
42,
8,
8,
8
] | 5 | [
[
0.0000445,
0,
0
],
[
0.50433985,
0.5,
0.5
],
[
0.50037888,
0,
0.5
],
[
0.50037888,
0.5,
0
],
[
0.00457132,
0.5,
0.5
]
] | [
[
3.98140952,
0,
2.4379102123814e-16
],
[
6.402594826750185e-16,
3.98140952,
2.4379102123814e-16
],
[
0,
0,
3.98140952
]
] | [
true,
true,
true
] |
1,879 | # generated using pymatgen
data_BeCdNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14475160
_cell_length_b 4.14475160
_cell_length_c 4.14475160
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeCdNO2
_chemical_formula_sum 'Be1 Cd1 N1 O2'
_cell_volume 71.20254627
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00037704 0.00000000 0.00000000 1
Cd Cd1 1 0.50537898 0.50000000 0.50000000 1
N N2 1 0.49967152 -0.00000000 0.50000000 1
O O3 1 0.50012777 0.50000000 0.00000000 1
O O4 1 0.00490387 0.50000000 0.50000000 1
| BeCdO2N | 2.9 | 2.909667 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_BeCdNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14475160
_cell_length_b 4.14475160
_cell_length_c 4.14475160
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeCdNO2
_chemical_formula_sum 'Be1 Cd1 N1 O2'
_cell_volume 71.20254609
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00037704 1.0
Cd Cd1 1 0.50000000 0.50000000 0.50537898 1.0
N N2 1 0.00000000 0.50000000 0.49967152 1.0
O O3 1 0.50000000 0.00000000 0.50012777 1.0
O O4 1 0.50000000 0.50000000 0.00490387 1.0
| [
4,
48,
7,
8,
8
] | 5 | [
[
0.00037704,
0,
0
],
[
0.50537898,
0.5,
0.5
],
[
0.49967152,
0,
0.5
],
[
0.50012777,
0.5,
0
],
[
0.00490387,
0.5,
0.5
]
] | [
[
4.1447516,
0,
2.5379283901004357e-16
],
[
6.665268925243479e-16,
4.1447516,
2.5379283901004357e-16
],
[
0,
0,
4.1447516
]
] | [
true,
true,
true
] |
13,051 | # generated using pymatgen
data_HfBO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16349993
_cell_length_b 4.16349993
_cell_length_c 4.16349993
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBO2F
_chemical_formula_sum 'Hf1 B1 O2 F1'
_cell_volume 72.17315434
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00023686 0.00000000 0.00000000 1
Hf Hf1 1 0.50614529 0.50000000 0.50000000 1
F F2 1 0.49979356 0.00000000 0.50000000 1
O O3 1 0.49998236 0.50000000 0.00000000 1
O O4 1 0.00401920 0.50000000 0.50000000 1
| BHfO2F | 1.26 | 1.267707 | 3.5 | 3 | 25 | 25 | # generated using pymatgen
data_HfBO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16349993
_cell_length_b 4.16349993
_cell_length_c 4.16349993
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBO2F
_chemical_formula_sum 'Hf1 B1 O2 F1'
_cell_volume 72.17315408
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50614529 1.0
B B1 1 0.00000000 0.00000000 0.00023686 1.0
O O2 1 0.50000000 0.00000000 0.49998236 1.0
O O3 1 0.50000000 0.50000000 0.00401920 1.0
F F4 1 0.00000000 0.50000000 0.49979356 1.0
| [
72,
5,
8,
8,
9
] | 5 | [
[
0.50614529,
0.5,
0.5
],
[
0.00023686,
0,
0
],
[
0.49998236,
0.5,
0
],
[
0.0040192,
0.5,
0.5
],
[
0.49979356,
0,
0.5
]
] | [
[
4.16349993,
0,
2.549408431262365e-16
],
[
6.695418539360091e-16,
4.16349993,
2.549408431262365e-16
],
[
0,
0,
4.16349993
]
] | [
true,
true,
true
] |
2,437 | # generated using pymatgen
data_TlZnNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98634116
_cell_length_b 3.98634116
_cell_length_c 3.98634116
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlZnNO2
_chemical_formula_sum 'Tl1 Zn1 N1 O2'
_cell_volume 63.34661205
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00063385 0.00000000 0.00000000 1
Zn Zn1 1 0.50520592 0.50000000 0.50000000 1
N N2 1 0.50008936 0.00000000 0.50000000 1
O O3 1 0.49989979 0.50000000 0.00000000 1
O O4 1 0.00435745 0.50000000 0.50000000 1
| TlZnO2N | 1.58 | 1.583132 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_TlZnNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98634116
_cell_length_b 3.98634116
_cell_length_c 3.98634116
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlZnNO2
_chemical_formula_sum 'Tl1 Zn1 N1 O2'
_cell_volume 63.34661190
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00063385 1.0
Zn Zn1 1 0.50000000 0.50000000 0.50520592 1.0
N N2 1 0.00000000 0.50000000 0.50008936 1.0
O O3 1 0.50000000 0.00000000 0.49989979 1.0
O O4 1 0.50000000 0.50000000 0.00435745 1.0
| [
81,
30,
7,
8,
8
] | 5 | [
[
0.00063385,
0,
0
],
[
0.50520592,
0.5,
0.5
],
[
0.50008936,
0,
0.5
],
[
0.49989979,
0.5,
0
],
[
0.00435745,
0.5,
0.5
]
] | [
[
3.98634116,
0,
2.440929970951673e-16
],
[
6.410525508734236e-16,
3.98634116,
2.440929970951673e-16
],
[
0,
0,
3.98634116
]
] | [
true,
true,
true
] |
707 | # generated using pymatgen
data_CuBNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49736821
_cell_length_b 3.49736821
_cell_length_c 3.49736821
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBNO2
_chemical_formula_sum 'Cu1 B1 N1 O2'
_cell_volume 42.77835456
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15059530 0.00000000 -0.00000000 1
B B1 1 0.51754227 0.50000000 0.50000000 1
N N2 1 0.40441862 -0.00000000 0.50000000 1
O O3 1 0.40671719 0.50000000 -0.00000000 1
O O4 1 -0.08288888 0.50000000 0.50000000 1
| CuBO2N | 1.7 | 1.69092 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CuBNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49736821
_cell_length_b 3.49736821
_cell_length_c 3.49736821
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBNO2
_chemical_formula_sum 'Cu1 B1 N1 O2'
_cell_volume 42.77835443
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.15059530 1.0
B B1 1 0.50000000 0.50000000 0.51754227 1.0
N N2 1 0.00000000 0.50000000 0.40441862 1.0
O O3 1 0.50000000 0.00000000 0.40671719 1.0
O O4 1 0.50000000 0.50000000 0.91711112 1.0
| [
29,
5,
7,
8,
8
] | 5 | [
[
0.1505953,
0,
0
],
[
0.51754227,
0.5,
0.5
],
[
0.40441862,
0,
0.5
],
[
0.40671719,
0.5,
0
],
[
0.91711112,
0.5,
0.5
]
] | [
[
3.49736821,
0,
2.141520391908104e-16
],
[
5.624197032760035e-16,
3.49736821,
2.141520391908104e-16
],
[
0,
0,
3.49736821
]
] | [
true,
true,
true
] |
18,893 | # generated using pymatgen
data_CsNaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86878000
_cell_length_b 4.86878000
_cell_length_c 4.86878000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNaN3
_chemical_formula_sum 'Cs1 Na1 N3'
_cell_volume 115.41452112
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00045432 -0.00000000 0.00000000 1
Na Na1 1 0.50476214 0.50000000 0.50000000 1
N N2 1 0.49980123 0.00000000 0.50000000 1
N N3 1 0.49980123 0.50000000 0.00000000 1
N N4 1 0.00496732 0.50000000 0.50000000 1
| CsNaN3 | 3.88 | 2.704826 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CsNaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86878000
_cell_length_b 4.86878000
_cell_length_c 4.86878000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNaN3
_chemical_formula_sum 'Cs1 Na1 N3'
_cell_volume 115.41452089
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00045432 1.0
Na Na1 1 0.50000000 0.50000000 0.50476214 1.0
N N2 1 0.00000000 0.50000000 0.49980123 1.0
N N3 1 0.50000000 0.00000000 0.49980123 1.0
N N4 1 0.50000000 0.50000000 0.00496732 1.0
| [
55,
11,
7,
7,
7
] | 5 | [
[
0.00045432,
0,
0
],
[
0.50476214,
0.5,
0.5
],
[
0.49980123,
0,
0.5
],
[
0.49980123,
0.5,
0
],
[
0.00496732,
0.5,
0.5
]
] | [
[
4.86878,
0,
2.981267921376325e-16
],
[
7.829595394292614e-16,
4.86878,
2.981267921376325e-16
],
[
0,
0,
4.86878
]
] | [
true,
true,
true
] |
10,420 | # generated using pymatgen
data_TaMnSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06352856
_cell_length_b 4.06352856
_cell_length_c 4.06352856
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaMnSO2
_chemical_formula_sum 'Ta1 Mn1 S1 O2'
_cell_volume 67.09805781
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 -0.37231586 -0.00000000 0.00000000 1
Mn Mn1 1 0.79989186 0.50000000 0.50000000 1
S S2 1 0.04540823 0.00000000 0.50000000 1
O O3 1 0.76964115 0.50000000 0.00000000 1
O O4 1 0.32461134 0.50000000 0.50000000 1
| TaMnO2S | 0.94 | 0.857318 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_TaMnSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06352856
_cell_length_b 4.06352856
_cell_length_c 4.06352856
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaMnSO2
_chemical_formula_sum 'Ta1 Mn1 S1 O2'
_cell_volume 67.09805781
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.62768414 1.0
Mn Mn1 1 0.50000000 0.50000000 0.79989186 1.0
S S2 1 0.00000000 0.50000000 0.04540823 1.0
O O3 1 0.50000000 0.00000000 0.76964115 1.0
O O4 1 0.50000000 0.50000000 0.32461134 1.0
| [
73,
25,
16,
8,
8
] | 5 | [
[
0.62768414,
0,
0
],
[
0.79989186,
0.5,
0.5
],
[
0.04540823,
0,
0.5
],
[
0.76964115,
0.5,
0
],
[
0.32461134,
0.5,
0.5
]
] | [
[
4.06352856,
0,
2.488193622123927e-16
],
[
6.534652314943886e-16,
4.06352856,
2.488193622123927e-16
],
[
0,
0,
4.06352856
]
] | [
true,
true,
true
] |
8,958 | # generated using pymatgen
data_HgOsSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28100151
_cell_length_b 4.28100151
_cell_length_c 4.28100151
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgOsSO2
_chemical_formula_sum 'Hg1 Os1 S1 O2'
_cell_volume 78.45780311
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.01152772 0.00000000 0.00000000 1
Os Os1 1 0.55368335 0.50000000 0.50000000 1
S S2 1 0.35275444 0.00000000 0.50000000 1
O O3 1 0.54549049 0.50000000 0.00000000 1
O O4 1 -0.00963463 0.50000000 0.50000000 1
| HgOsO2S | 1.1 | 1.090614 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_HgOsSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28100151
_cell_length_b 4.28100151
_cell_length_c 4.28100151
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgOsSO2
_chemical_formula_sum 'Hg1 Os1 S1 O2'
_cell_volume 78.45780306
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98847228 1.0
Os Os1 1 0.50000000 0.50000000 0.55368335 1.0
S S2 1 0.00000000 0.50000000 0.35275444 1.0
O O3 1 0.50000000 0.00000000 0.54549049 1.0
O O4 1 0.50000000 0.50000000 0.99036537 1.0
| [
80,
76,
16,
8,
8
] | 5 | [
[
0.98847228,
0,
0
],
[
0.55368335,
0.5,
0.5
],
[
0.35275444,
0,
0.5
],
[
0.54549049,
0.5,
0
],
[
0.99036537,
0.5,
0.5
]
] | [
[
4.28100151,
0,
2.6213573981832433e-16
],
[
6.8843754915308815e-16,
4.28100151,
2.6213573981832433e-16
],
[
0,
0,
4.28100151
]
] | [
true,
true,
true
] |
8,637 | # generated using pymatgen
data_NbReSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18594789
_cell_length_b 4.18594789
_cell_length_c 4.18594789
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbReSO2
_chemical_formula_sum 'Nb1 Re1 S1 O2'
_cell_volume 73.34684761
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.23012523 0.00000000 0.00000000 1
Re Re1 1 0.62323748 0.50000000 0.50000000 1
S S2 1 0.38693602 0.00000000 0.50000000 1
O O3 1 0.63271180 0.50000000 0.00000000 1
O O4 1 0.09033299 0.50000000 0.50000000 1
| NbReO2S | 1.04 | 1.034718 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_NbReSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18594789
_cell_length_b 4.18594789
_cell_length_c 4.18594789
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbReSO2
_chemical_formula_sum 'Nb1 Re1 S1 O2'
_cell_volume 73.34684758
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.76987477 1.0
Re Re1 1 0.50000000 0.50000000 0.62323748 1.0
S S2 1 0.00000000 0.50000000 0.38693602 1.0
O O3 1 0.50000000 0.00000000 0.63271180 1.0
O O4 1 0.50000000 0.50000000 0.09033299 1.0
| [
41,
75,
16,
8,
8
] | 5 | [
[
0.76987477,
0,
0
],
[
0.62323748,
0.5,
0.5
],
[
0.38693602,
0,
0.5
],
[
0.6327118,
0.5,
0
],
[
0.09033299,
0.5,
0.5
]
] | [
[
4.18594789,
0,
2.563153842443058e-16
],
[
6.731517612275124e-16,
4.18594789,
2.563153842443058e-16
],
[
0,
0,
4.18594789
]
] | [
true,
true,
true
] |
14,160 | # generated using pymatgen
data_TlSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11876083
_cell_length_b 4.11876083
_cell_length_c 4.11876083
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSbO3
_chemical_formula_sum 'Tl1 Sb1 O3'
_cell_volume 69.87144472
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00202781 -0.00000000 0.00000000 1
Sb Sb1 1 0.50297305 0.50000000 0.50000000 1
O O2 1 0.50095962 0.00000000 0.50000000 1
O O3 1 0.50095962 0.50000000 0.00000000 1
O O4 1 0.00281449 0.50000000 0.50000000 1
| TlSbO3 | 0.56 | 0.566067 | 0 | 0 | 99 | 221 | # generated using pymatgen
data_TlSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11876083
_cell_length_b 4.11876083
_cell_length_c 4.11876083
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSbO3
_chemical_formula_sum 'Tl1 Sb1 O3'
_cell_volume 69.87144448
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sb Sb1 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,
51,
8,
8,
8
] | 5 | [
[
0.00202781,
0,
0
],
[
0.50297305,
0.5,
0.5
],
[
0.50095962,
0,
0.5
],
[
0.50095962,
0.5,
0
],
[
0.00281449,
0.5,
0.5
]
] | [
[
4.11876083,
0,
2.522013633456498e-16
],
[
6.623472579323942e-16,
4.11876083,
2.522013633456498e-16
],
[
0,
0,
4.11876083
]
] | [
true,
true,
true
] |
2,220 | # generated using pymatgen
data_SbAuNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02684478
_cell_length_b 4.02684478
_cell_length_c 4.02684478
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbAuNO2
_chemical_formula_sum 'Sb1 Au1 N1 O2'
_cell_volume 65.29721667
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00045996 0.00000000 0.00000000 1
Sb Sb1 1 0.50565503 0.50000000 0.50000000 1
N N2 1 0.49956814 0.00000000 0.50000000 1
O O3 1 0.49977493 0.50000000 0.00000000 1
O O4 1 0.00466641 0.50000000 0.50000000 1
| AuSbO2N | 1.38 | 1.389308 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_SbAuNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02684478
_cell_length_b 4.02684478
_cell_length_c 4.02684478
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbAuNO2
_chemical_formula_sum 'Sb1 Au1 N1 O2'
_cell_volume 65.29721649
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50565503 1.0
Au Au1 1 0.00000000 0.00000000 0.00045996 1.0
N N2 1 0.00000000 0.50000000 0.49956814 1.0
O O3 1 0.50000000 0.00000000 0.49977493 1.0
O O4 1 0.50000000 0.50000000 0.00466641 1.0
| [
51,
79,
7,
8,
8
] | 5 | [
[
0.50565503,
0.5,
0.5
],
[
0.00045996,
0,
0
],
[
0.49956814,
0,
0.5
],
[
0.49977493,
0.5,
0
],
[
0.00466641,
0.5,
0.5
]
] | [
[
4.02684478,
0,
2.465731285245114e-16
],
[
6.4756602974501325e-16,
4.02684478,
2.465731285245114e-16
],
[
0,
0,
4.02684478
]
] | [
true,
true,
true
] |
8,022 | # generated using pymatgen
data_YZnN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86977538
_cell_length_b 3.86977538
_cell_length_c 3.86977538
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZnN2O
_chemical_formula_sum 'Y1 Zn1 N2 O1'
_cell_volume 57.95051125
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00201986 -0.00000000 0.00000000 1
Zn Zn1 1 0.50390927 0.50000000 0.50000000 1
N N2 1 0.50056076 0.00000000 0.50000000 1
N N3 1 0.50056076 0.50000000 0.00000000 1
O O4 1 0.00325815 0.50000000 0.50000000 1
| YZnON2 | 1.48 | 1.357561 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_YZnN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86977538
_cell_length_b 3.86977538
_cell_length_c 3.86977538
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZnN2O
_chemical_formula_sum 'Y1 Zn1 N2 O1'
_cell_volume 57.95051125
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00201986 1.0
Zn Zn1 1 0.50000000 0.50000000 0.50390927 1.0
N N2 1 0.00000000 0.50000000 0.50056076 1.0
N N3 1 0.50000000 0.00000000 0.50056076 1.0
O O4 1 0.50000000 0.50000000 0.00325815 1.0
| [
39,
30,
7,
7,
8
] | 5 | [
[
0.00201986,
0,
0
],
[
0.50390927,
0.5,
0.5
],
[
0.50056076,
0,
0.5
],
[
0.50056076,
0.5,
0
],
[
0.00325815,
0.5,
0.5
]
] | [
[
3.86977538,
0,
2.3695540162681164e-16
],
[
6.223073437739012e-16,
3.86977538,
2.3695540162681164e-16
],
[
0,
0,
3.86977538
]
] | [
true,
true,
true
] |
12,877 | # generated using pymatgen
data_BWO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05447687
_cell_length_b 4.05447687
_cell_length_c 4.05447687
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BWO2F
_chemical_formula_sum 'B1 W1 O2 F1'
_cell_volume 66.65066410
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00015025 0.00000000 0.00000000 1
W W1 1 0.50430710 0.50000000 0.50000000 1
F F2 1 0.49993817 0.00000000 0.50000000 1
O O3 1 0.50093422 0.50000000 0.00000000 1
O O4 1 0.00461178 0.50000000 0.50000000 1
| BWO2F | 1.68 | 1.674717 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_BWO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05447687
_cell_length_b 4.05447687
_cell_length_c 4.05447687
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BWO2F
_chemical_formula_sum 'B1 W1 O2 F1'
_cell_volume 66.65066418
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00015025 1.0
W W1 1 0.50000000 0.50000000 0.50430710 1.0
O O2 1 0.50000000 0.00000000 0.50093422 1.0
O O3 1 0.50000000 0.50000000 0.00461178 1.0
F F4 1 0.00000000 0.50000000 0.49993817 1.0
| [
5,
74,
8,
8,
9
] | 5 | [
[
0.00015025,
0,
0
],
[
0.5043071,
0.5,
0.5
],
[
0.50093422,
0.5,
0
],
[
0.00461178,
0.5,
0.5
],
[
0.49993817,
0,
0.5
]
] | [
[
4.05447687,
0,
2.4826510605312397e-16
],
[
6.520096087237035e-16,
4.05447687,
2.4826510605312397e-16
],
[
0,
0,
4.05447687
]
] | [
true,
true,
true
] |
9,385 | # generated using pymatgen
data_CdGaSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26936764
_cell_length_b 4.26936764
_cell_length_c 4.26936764
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdGaSO2
_chemical_formula_sum 'Cd1 Ga1 S1 O2'
_cell_volume 77.81989880
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.04602762 -0.00000000 -0.00000000 1
Ga Ga1 1 0.57094089 0.50000000 0.50000000 1
S S2 1 0.32976358 0.00000000 0.50000000 1
O O3 1 0.65534605 0.50000000 -0.00000000 1
O O4 1 0.03030106 0.50000000 0.50000000 1
| CdGaO2S | 0.84 | 0.847165 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CdGaSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26936764
_cell_length_b 4.26936764
_cell_length_c 4.26936764
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdGaSO2
_chemical_formula_sum 'Cd1 Ga1 S1 O2'
_cell_volume 77.81989885
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.95397238 1.0
Ga Ga1 1 0.50000000 0.50000000 0.57094089 1.0
S S2 1 0.00000000 0.50000000 0.32976358 1.0
O O3 1 0.50000000 0.00000000 0.65534605 1.0
O O4 1 0.50000000 0.50000000 0.03030106 1.0
| [
48,
31,
16,
8,
8
] | 5 | [
[
0.95397238,
0,
0
],
[
0.57094089,
0.5,
0.5
],
[
0.32976358,
0,
0.5
],
[
0.65534605,
0.5,
0
],
[
0.03030106,
0.5,
0.5
]
] | [
[
4.26936764,
0,
2.6142337073546444e-16
],
[
6.865666801680487e-16,
4.26936764,
2.6142337073546444e-16
],
[
0,
0,
4.26936764
]
] | [
true,
true,
true
] |
3,856 | # generated using pymatgen
data_ZrSiNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23771640
_cell_length_b 4.23771640
_cell_length_c 4.23771640
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSiNOF
_chemical_formula_sum 'Zr1 Si1 N1 O1 F1'
_cell_volume 76.10192935
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.17382503 0.00000000 0.00000000 1
Zr Zr1 1 0.53063697 0.50000000 0.50000000 1
F F2 1 0.43784349 0.00000000 0.50000000 1
N N3 1 0.40475181 0.50000000 0.00000000 1
O O4 1 -0.01769826 0.50000000 0.50000000 1
| SiZrOFN | 1 | 1.002605 | 1.6 | 1 | 25 | 25 | # generated using pymatgen
data_ZrSiNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23771640
_cell_length_b 4.23771640
_cell_length_c 4.23771640
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSiNOF
_chemical_formula_sum 'Zr1 Si1 N1 O1 F1'
_cell_volume 76.10192938
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.53063697 1.0
Si Si1 1 0.00000000 0.00000000 0.17382503 1.0
N N2 1 0.50000000 0.00000000 0.40475181 1.0
O O3 1 0.50000000 0.50000000 0.98230174 1.0
F F4 1 0.00000000 0.50000000 0.43784349 1.0
| [
40,
14,
7,
8,
9
] | 5 | [
[
0.53063697,
0.5,
0.5
],
[
0.17382503,
0,
0
],
[
0.40475181,
0.5,
0
],
[
0.98230174,
0.5,
0.5
],
[
0.43784349,
0,
0.5
]
] | [
[
4.2377164,
0,
2.594852912477122e-16
],
[
6.814767725746137e-16,
4.2377164,
2.594852912477122e-16
],
[
0,
0,
4.2377164
]
] | [
true,
true,
true
] |
7,428 | # generated using pymatgen
data_NbRhN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12818414
_cell_length_b 4.12818414
_cell_length_c 4.12818414
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbRhN2O
_chemical_formula_sum 'Nb1 Rh1 N2 O1'
_cell_volume 70.35211913
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.47453703 -0.00000000 0.00000000 1
Nb Nb1 1 0.58964477 0.50000000 0.50000000 1
N N2 1 0.47482054 -0.00000000 0.50000000 1
N N3 1 0.47482054 0.50000000 0.00000000 1
O O4 1 0.03662051 0.50000000 0.50000000 1
| RhNbON2 | 0.58 | 0.584819 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_NbRhN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12818414
_cell_length_b 4.12818414
_cell_length_c 4.12818414
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbRhN2O
_chemical_formula_sum 'Nb1 Rh1 N2 O1'
_cell_volume 70.35211902
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.50000000 0.58964477 1.0
Rh Rh1 1 0.00000000 0.00000000 0.47453703 1.0
N N2 1 0.00000000 0.50000000 0.47482054 1.0
N N3 1 0.50000000 0.00000000 0.47482054 1.0
O O4 1 0.50000000 0.50000000 0.03662051 1.0
| [
41,
45,
7,
7,
8
] | 5 | [
[
0.58964477,
0.5,
0.5
],
[
0.47453703,
0,
0
],
[
0.47482054,
0,
0.5
],
[
0.47482054,
0.5,
0
],
[
0.03662051,
0.5,
0.5
]
] | [
[
4.12818414,
0,
2.5277837466709343e-16
],
[
6.638626417569866e-16,
4.12818414,
2.5277837466709343e-16
],
[
0,
0,
4.12818414
]
] | [
true,
true,
true
] |
16,086 | # generated using pymatgen
data_ScNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05235520
_cell_length_b 4.05235520
_cell_length_c 4.05235520
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNbO3
_chemical_formula_sum 'Sc1 Nb1 O3'
_cell_volume 66.54608593
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18572534 0.00000000 0.00000000 1
Sc Sc1 1 0.52657998 0.50000000 0.50000000 1
O O2 1 0.40621677 0.00000000 0.50000000 1
O O3 1 0.40621677 0.50000000 0.00000000 1
O O4 1 -0.00034356 0.50000000 0.50000000 1
| NbScO3 | 0.62 | 0.610754 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_ScNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05235520
_cell_length_b 4.05235520
_cell_length_c 4.05235520
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNbO3
_chemical_formula_sum 'Sc1 Nb1 O3'
_cell_volume 66.54608591
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52657998 1.0
Nb Nb1 1 0.00000000 0.00000000 0.18572534 1.0
O O2 1 0.00000000 0.50000000 0.40621677 1.0
O O3 1 0.50000000 0.00000000 0.40621677 1.0
O O4 1 0.50000000 0.50000000 0.99965644 1.0
| [
21,
41,
8,
8,
8
] | 5 | [
[
0.52657998,
0.5,
0.5
],
[
0.18572534,
0,
0
],
[
0.40621677,
0,
0.5
],
[
0.40621677,
0.5,
0
],
[
0.99965644,
0.5,
0.5
]
] | [
[
4.0523552,
0,
2.4813519123440664e-16
],
[
6.516684181654896e-16,
4.0523552,
2.4813519123440664e-16
],
[
0,
0,
4.0523552
]
] | [
true,
true,
true
] |
15,726 | # generated using pymatgen
data_CaZnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87304371
_cell_length_b 3.87304371
_cell_length_c 3.87304371
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZnO3
_chemical_formula_sum 'Ca1 Zn1 O3'
_cell_volume 58.09746667
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00251990 -0.00000000 -0.00000000 1
Zn Zn1 1 0.50126930 0.50000000 0.50000000 1
O O2 1 0.50157858 0.00000000 0.50000000 1
O O3 1 0.50157858 0.50000000 0.00000000 1
O O4 1 0.00125126 0.50000000 0.50000000 1
| CaZnO3 | 0.88 | 0.877825 | 0 | 0 | 99 | 221 | # generated using pymatgen
data_CaZnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87304371
_cell_length_b 3.87304371
_cell_length_c 3.87304371
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZnO3
_chemical_formula_sum 'Ca1 Zn1 O3'
_cell_volume 58.09746661
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Zn Zn1 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
| [
20,
30,
8,
8,
8
] | 5 | [
[
0.0025199,
0,
0
],
[
0.5012693,
0.5,
0.5
],
[
0.50157858,
0,
0.5
],
[
0.50157858,
0.5,
0
],
[
0.00125126,
0.5,
0.5
]
] | [
[
3.87304371,
0,
2.3715552912046447e-16
],
[
6.22832931323863e-16,
3.87304371,
2.3715552912046447e-16
],
[
0,
0,
3.87304371
]
] | [
true,
true,
true
] |
9,928 | # generated using pymatgen
data_AlReSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08623783
_cell_length_b 4.08623783
_cell_length_c 4.08623783
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlReSO2
_chemical_formula_sum 'Al1 Re1 S1 O2'
_cell_volume 68.22930067
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 -0.36018015 0.00000000 0.00000000 1
Al Al1 1 0.69268926 0.50000000 0.50000000 1
S S2 1 0.37037721 0.00000000 0.50000000 1
O O3 1 0.66243775 0.50000000 0.00000000 1
O O4 1 0.13904633 0.50000000 0.50000000 1
| ReAlO2S | 1.42 | 1.428665 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_AlReSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08623783
_cell_length_b 4.08623783
_cell_length_c 4.08623783
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlReSO2
_chemical_formula_sum 'Al1 Re1 S1 O2'
_cell_volume 68.22930075
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69268926 1.0
Re Re1 1 0.00000000 0.00000000 0.63981985 1.0
S S2 1 0.00000000 0.50000000 0.37037721 1.0
O O3 1 0.50000000 0.00000000 0.66243775 1.0
O O4 1 0.50000000 0.50000000 0.13904633 1.0
| [
13,
75,
16,
8,
8
] | 5 | [
[
0.69268926,
0.5,
0.5
],
[
0.6398198500000001,
0,
0
],
[
0.37037721,
0,
0.5
],
[
0.66243775,
0.5,
0
],
[
0.13904633,
0.5,
0.5
]
] | [
[
4.08623783,
0,
2.5020990395321633e-16
],
[
6.571171606388509e-16,
4.08623783,
2.5020990395321633e-16
],
[
0,
0,
4.08623783
]
] | [
true,
true,
true
] |
13,289 | # generated using pymatgen
data_InOsO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25229540
_cell_length_b 4.25229540
_cell_length_c 4.25229540
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InOsO2F
_chemical_formula_sum 'In1 Os1 O2 F1'
_cell_volume 76.89007439
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00085952 0.00000000 0.00000000 1
In In1 1 0.50020907 0.50000000 0.50000000 1
F F2 1 0.49986801 0.00000000 0.50000000 1
O O3 1 0.50050856 0.50000000 0.00000000 1
O O4 1 0.00050513 0.50000000 0.50000000 1
| OsInO2F | 1.78 | 1.746067 | 0 | 0 | 25 | 123 | # generated using pymatgen
data_InOsO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25229540
_cell_length_b 4.25229540
_cell_length_c 4.25229540
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InOsO2F
_chemical_formula_sum 'In1 Os1 O2 F1'
_cell_volume 76.89007418
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.50000000 0.50000000 1.0
Os Os1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.50000000 0.50000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
F F4 1 0.50000000 0.50000000 0.00000000 1.0
| [
49,
76,
8,
8,
9
] | 5 | [
[
0.50020907,
0.5,
0.5
],
[
0.00085952,
0,
0
],
[
0.50050856,
0.5,
0
],
[
0.00050513,
0.5,
0.5
],
[
0.49986801,
0,
0.5
]
] | [
[
4.2522954,
0,
2.603779975319507e-16
],
[
6.838212545855773e-16,
4.2522954,
2.603779975319507e-16
],
[
0,
0,
4.2522954
]
] | [
true,
true,
true
] |
1,027 | # generated using pymatgen
data_SrReNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35469408
_cell_length_b 4.35469408
_cell_length_c 4.35469408
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrReNO2
_chemical_formula_sum 'Sr1 Re1 N1 O2'
_cell_volume 82.57963398
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.00024333 0.00000000 0.00000000 1
Sr Sr1 1 0.50563104 0.50000000 0.50000000 1
N N2 1 0.50004988 0.00000000 0.50000000 1
O O3 1 0.49955311 0.50000000 0.00000000 1
O O4 1 0.00498637 0.50000000 0.50000000 1
| ReSrO2N | 3.16 | 3.152426 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_SrReNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35469408
_cell_length_b 4.35469408
_cell_length_c 4.35469408
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrReNO2
_chemical_formula_sum 'Sr1 Re1 N1 O2'
_cell_volume 82.57963384
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50563104 1.0
Re Re1 1 0.00000000 0.00000000 0.00024333 1.0
N N2 1 0.00000000 0.50000000 0.50004988 1.0
O O3 1 0.50000000 0.00000000 0.49955311 1.0
O O4 1 0.50000000 0.50000000 0.00498637 1.0
| [
38,
75,
7,
8,
8
] | 5 | [
[
0.50563104,
0.5,
0.5
],
[
0.00024333,
0,
0
],
[
0.50004988,
0,
0.5
],
[
0.49955311,
0.5,
0
],
[
0.00498637,
0.5,
0.5
]
] | [
[
4.35469408,
0,
2.666481083168964e-16
],
[
7.002882182460762e-16,
4.35469408,
2.666481083168964e-16
],
[
0,
0,
4.35469408
]
] | [
true,
true,
true
] |
13,493 | # generated using pymatgen
data_NbInO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23521793
_cell_length_b 4.23521793
_cell_length_c 4.23521793
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbInO2F
_chemical_formula_sum 'Nb1 In1 O2 F1'
_cell_volume 75.96740446
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00144406 0.00000000 0.00000000 1
Nb Nb1 1 0.50606552 0.50000000 0.50000000 1
F F2 1 0.50021393 0.00000000 0.50000000 1
O O3 1 0.50134712 0.50000000 0.00000000 1
O O4 1 0.00055609 0.50000000 0.50000000 1
| InNbO2F | 0.18 | 0.154604 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_NbInO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23521793
_cell_length_b 4.23521793
_cell_length_c 4.23521793
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbInO2F
_chemical_formula_sum 'Nb1 In1 O2 F1'
_cell_volume 75.96740435
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.50000000 0.50606552 1.0
In In1 1 0.00000000 0.00000000 0.00144406 1.0
O O2 1 0.50000000 0.00000000 0.50134712 1.0
O O3 1 0.50000000 0.50000000 0.00055609 1.0
F F4 1 0.00000000 0.50000000 0.50021393 1.0
| [
41,
49,
8,
8,
9
] | 5 | [
[
0.50606552,
0.5,
0.5
],
[
0.00144406,
0,
0
],
[
0.50134712,
0.5,
0
],
[
0.00055609,
0.5,
0.5
],
[
0.50021393,
0,
0.5
]
] | [
[
4.23521793,
0,
2.5933230408329895e-16
],
[
6.810749879549599e-16,
4.23521793,
2.5933230408329895e-16
],
[
0,
0,
4.23521793
]
] | [
true,
true,
true
] |
18,749 | # generated using pymatgen
data_CuHgN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27840218
_cell_length_b 4.27840218
_cell_length_c 4.27840218
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuHgN3
_chemical_formula_sum 'Cu1 Hg1 N3'
_cell_volume 78.31497620
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1
Hg Hg1 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
| CuHgN3 | 2.86 | 2.851129 | 0 | 0 | 221 | 221 | # generated using pymatgen
data_CuHgN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27840218
_cell_length_b 4.27840218
_cell_length_c 4.27840218
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuHgN3
_chemical_formula_sum 'Cu1 Hg1 N3'
_cell_volume 78.31497626
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg1 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
| [
29,
80,
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
]
] | [
[
4.27840218,
0,
2.619765767601029e-16
],
[
6.880195450083897e-16,
4.27840218,
2.619765767601029e-16
],
[
0,
0,
4.27840218
]
] | [
true,
true,
true
] |
13,235 | # generated using pymatgen
data_SbTeO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45205698
_cell_length_b 4.45205698
_cell_length_c 4.45205698
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbTeO2F
_chemical_formula_sum 'Sb1 Te1 O2 F1'
_cell_volume 88.24338174
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12900145 0.00000000 0.00000000 1
Te Te1 1 0.48124195 0.50000000 0.50000000 1
F F2 1 0.60064502 0.00000000 0.50000000 1
O O3 1 0.37320750 0.50000000 0.00000000 1
O O4 1 -0.09262689 0.50000000 0.50000000 1
| SbTeO2F | 1.08 | 1.087332 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_SbTeO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45205698
_cell_length_b 4.45205698
_cell_length_c 4.45205698
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbTeO2F
_chemical_formula_sum 'Sb1 Te1 O2 F1'
_cell_volume 88.24338153
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12900145 1.0
Te Te1 1 0.50000000 0.50000000 0.48124195 1.0
O O2 1 0.50000000 0.00000000 0.37320750 1.0
O O3 1 0.50000000 0.50000000 0.90737311 1.0
F F4 1 0.00000000 0.50000000 0.60064502 1.0
| [
51,
52,
8,
8,
9
] | 5 | [
[
0.12900145,
0,
0
],
[
0.48124195,
0.5,
0.5
],
[
0.3732075,
0.5,
0
],
[
0.90737311,
0.5,
0.5
],
[
0.60064502,
0,
0.5
]
] | [
[
4.45205698,
0,
2.726098665089316e-16
],
[
7.159453667188963e-16,
4.45205698,
2.726098665089316e-16
],
[
0,
0,
4.45205698
]
] | [
true,
true,
true
] |
17,949 | # generated using pymatgen
data_TlAsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21808397
_cell_length_b 4.21808397
_cell_length_c 4.21808397
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlAsN3
_chemical_formula_sum 'Tl1 As1 N3'
_cell_volume 75.04913009
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Tl Tl1 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
| AsTlN3 | 2.88 | 2.801006 | 0 | 0 | 221 | 221 | # generated using pymatgen
data_TlAsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21808397
_cell_length_b 4.21808397
_cell_length_c 4.21808397
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlAsN3
_chemical_formula_sum 'Tl1 As1 N3'
_cell_volume 75.04913018
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
As As1 1 0.00000000 0.00000000 0.00000000 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
| [
81,
33,
7,
7,
7
] | 5 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | [
[
4.21808397,
0,
2.58283151619763e-16
],
[
6.783196370394946e-16,
4.21808397,
2.58283151619763e-16
],
[
0,
0,
4.21808397
]
] | [
true,
true,
true
] |
5,799 | # generated using pymatgen
data_SiGeN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65617917
_cell_length_b 3.65617917
_cell_length_c 3.65617917
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiGeN2O
_chemical_formula_sum 'Si1 Ge1 N2 O1'
_cell_volume 48.87450927
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00406594 0.00000000 0.00000000 1
Si Si1 1 0.50174558 0.50000000 0.50000000 1
N N2 1 0.50106399 -0.00000000 0.50000000 1
N N3 1 0.50106399 0.50000000 -0.00000000 1
O O4 1 0.00162986 0.50000000 0.50000000 1
| GeSiON2 | 1.2 | 1.201451 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_SiGeN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65617917
_cell_length_b 3.65617917
_cell_length_c 3.65617917
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiGeN2O
_chemical_formula_sum 'Si1 Ge1 N2 O1'
_cell_volume 48.87450931
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.50000000 0.50000000 0.50174558 1.0
Ge Ge1 1 0.00000000 0.00000000 0.00406594 1.0
N N2 1 0.00000000 0.50000000 0.50106399 1.0
N N3 1 0.50000000 0.00000000 0.50106399 1.0
O O4 1 0.50000000 0.50000000 0.00162986 1.0
| [
14,
32,
7,
7,
8
] | 5 | [
[
0.50174558,
0.5,
0.5
],
[
0.00406594,
0,
0
],
[
0.50106399,
0,
0.5
],
[
0.50106399,
0.5,
0
],
[
0.00162986,
0.5,
0.5
]
] | [
[
3.65617917,
0,
2.2387640588248633e-16
],
[
5.879584534552925e-16,
3.65617917,
2.2387640588248633e-16
],
[
0,
0,
3.65617917
]
] | [
true,
true,
true
] |
5,428 | # generated using pymatgen
data_InRhN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14427507
_cell_length_b 4.14427507
_cell_length_c 4.14427507
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InRhN2O
_chemical_formula_sum 'In1 Rh1 N2 O1'
_cell_volume 71.17798987
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00041340 -0.00000000 0.00000000 1
In In1 1 0.50522499 0.50000000 0.50000000 1
N N2 1 0.49962961 -0.00000000 0.50000000 1
N N3 1 0.49962961 0.50000000 -0.00000000 1
O O4 1 0.00469980 0.50000000 0.50000000 1
| RhInON2 | 2.34 | 2.297404 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_InRhN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14427507
_cell_length_b 4.14427507
_cell_length_c 4.14427507
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InRhN2O
_chemical_formula_sum 'In1 Rh1 N2 O1'
_cell_volume 71.17799004
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50522499 1.0
Rh Rh1 1 0.00000000 0.00000000 0.00041340 1.0
N N2 1 0.00000000 0.50000000 0.49962961 1.0
N N3 1 0.50000000 0.00000000 0.49962961 1.0
O O4 1 0.50000000 0.50000000 0.00469980 1.0
| [
49,
45,
7,
7,
8
] | 5 | [
[
0.50522499,
0.5,
0.5
],
[
0.0004134,
0,
0
],
[
0.49962961,
0,
0.5
],
[
0.49962961,
0.5,
0
],
[
0.0046998,
0.5,
0.5
]
] | [
[
4.14427507,
0,
2.5376365996308366e-16
],
[
6.664502606557227e-16,
4.14427507,
2.5376365996308366e-16
],
[
0,
0,
4.14427507
]
] | [
true,
true,
true
] |
16,786 | # generated using pymatgen
data_CuWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06103865
_cell_length_b 4.06103865
_cell_length_c 4.06103865
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuWN3
_chemical_formula_sum 'Cu1 W1 N3'
_cell_volume 66.97479101
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30897474 0.00000000 -0.00000000 1
W W1 1 0.46936000 0.50000000 0.50000000 1
N N2 1 0.41231602 -0.00000000 0.50000000 1
N N3 1 0.41231602 0.50000000 0.00000000 1
N N4 1 -0.07004482 0.50000000 0.50000000 1
| CuWN3 | 0.76 | 0.759645 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CuWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06103865
_cell_length_b 4.06103865
_cell_length_c 4.06103865
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuWN3
_chemical_formula_sum 'Cu1 W1 N3'
_cell_volume 66.97479121
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.30897474 1.0
W W1 1 0.50000000 0.50000000 0.46936000 1.0
N N2 1 0.00000000 0.50000000 0.41231602 1.0
N N3 1 0.50000000 0.00000000 0.41231602 1.0
N N4 1 0.50000000 0.50000000 0.92995518 1.0
| [
29,
74,
7,
7,
7
] | 5 | [
[
0.30897474,
0,
0
],
[
0.46936,
0.5,
0.5
],
[
0.41231602,
0,
0.5
],
[
0.41231602,
0.5,
0
],
[
0.92995518,
0.5,
0.5
]
] | [
[
4.06103865,
0,
2.4866689919680946e-16
],
[
6.530648234277231e-16,
4.06103865,
2.4866689919680946e-16
],
[
0,
0,
4.06103865
]
] | [
true,
true,
true
] |
18,204 | # generated using pymatgen
data_NaYN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13517326
_cell_length_b 4.13517326
_cell_length_c 4.13517326
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYN3
_chemical_formula_sum 'Na1 Y1 N3'
_cell_volume 70.71004814
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Na Na1 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
| YNaN3 | 2.74 | 2.195723 | 0 | 0 | 221 | 221 | # generated using pymatgen
data_NaYN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13517326
_cell_length_b 4.13517326
_cell_length_c 4.13517326
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYN3
_chemical_formula_sum 'Na1 Y1 N3'
_cell_volume 70.71004806
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y1 1 0.00000000 0.00000000 0.00000000 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
| [
11,
39,
7,
7,
7
] | 5 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | [
[
4.13517326,
0,
2.532063348389363e-16
],
[
6.649865779743174e-16,
4.13517326,
2.532063348389363e-16
],
[
0,
0,
4.13517326
]
] | [
true,
true,
true
] |
2,985 | # generated using pymatgen
data_AlBNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81469493
_cell_length_b 3.81469493
_cell_length_c 3.81469493
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlBNOF
_chemical_formula_sum 'Al1 B1 N1 O1 F1'
_cell_volume 55.51104912
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00025457 0.00000000 0.00000000 1
Al Al1 1 0.50507847 0.50000000 0.50000000 1
F F2 1 0.50002033 0.00000000 0.50000000 1
N N3 1 0.50015832 0.50000000 0.00000000 1
O O4 1 0.00445794 0.50000000 0.50000000 1
| BAlOFN | 2.22 | 2.222919 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_AlBNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81469493
_cell_length_b 3.81469493
_cell_length_c 3.81469493
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlBNOF
_chemical_formula_sum 'Al1 B1 N1 O1 F1'
_cell_volume 55.51104927
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50507847 1.0
B B1 1 0.00000000 0.00000000 0.00025457 1.0
N N2 1 0.50000000 0.00000000 0.50015832 1.0
O O3 1 0.50000000 0.50000000 0.00445794 1.0
F F4 1 0.00000000 0.50000000 0.50002033 1.0
| [
13,
5,
7,
8,
9
] | 5 | [
[
0.50507847,
0.5,
0.5
],
[
0.00025457,
0,
0
],
[
0.50015832,
0.5,
0
],
[
0.00445794,
0.5,
0.5
],
[
0.50002033,
0,
0.5
]
] | [
[
3.81469493,
0,
2.335826967874068e-16
],
[
6.13449731853963e-16,
3.81469493,
2.335826967874068e-16
],
[
0,
0,
3.81469493
]
] | [
true,
true,
true
] |
1,210 | # generated using pymatgen
data_ZnAgNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94533861
_cell_length_b 3.94533861
_cell_length_c 3.94533861
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAgNO2
_chemical_formula_sum 'Zn1 Ag1 N1 O2'
_cell_volume 61.41194438
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00179585 -0.00000000 0.00000000 1
Zn Zn1 1 0.50065593 0.50000000 0.50000000 1
N N2 1 0.50111118 0.00000000 0.50000000 1
O O3 1 0.50144194 0.50000000 0.00000000 1
O O4 1 0.00095428 0.50000000 0.50000000 1
| AgZnO2N | 1.82 | 1.821418 | 0 | 0 | 25 | 123 | # generated using pymatgen
data_ZnAgNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94533861
_cell_length_b 3.94533861
_cell_length_c 3.94533861
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAgNO2
_chemical_formula_sum 'Zn1 Ag1 N1 O2'
_cell_volume 61.41194437
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Ag Ag1 1 0.00000000 0.00000000 0.00000000 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
| [
30,
47,
7,
8,
8
] | 5 | [
[
0.50065593,
0.5,
0.5
],
[
0.00179585,
0,
0
],
[
0.50111118,
0,
0.5
],
[
0.50144194,
0.5,
0
],
[
0.00095428,
0.5,
0.5
]
] | [
[
3.94533861,
0,
2.415823150144484e-16
],
[
6.344588379384737e-16,
3.94533861,
2.415823150144484e-16
],
[
0,
0,
3.94533861
]
] | [
true,
true,
true
] |
2,548 | # generated using pymatgen
data_SiGeNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67365000
_cell_length_b 3.67365000
_cell_length_c 3.67365000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiGeNO2
_chemical_formula_sum 'Si1 Ge1 N1 O2'
_cell_volume 49.57849426
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15618387 -0.00000000 0.00000000 1
Si Si1 1 0.51875008 0.50000000 0.50000000 1
N N2 1 0.43927246 -0.00000000 0.50000000 1
O O3 1 0.45106937 0.50000000 -0.00000000 1
O O4 1 -0.02003256 0.50000000 0.50000000 1
| GeSiO2N | 0.82 | 0.810324 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_SiGeNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67365000
_cell_length_b 3.67365000
_cell_length_c 3.67365000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiGeNO2
_chemical_formula_sum 'Si1 Ge1 N1 O2'
_cell_volume 49.57849418
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.50000000 0.50000000 0.51875008 1.0
Ge Ge1 1 0.00000000 0.00000000 0.15618387 1.0
N N2 1 0.00000000 0.50000000 0.43927246 1.0
O O3 1 0.50000000 0.00000000 0.45106937 1.0
O O4 1 0.50000000 0.50000000 0.97996744 1.0
| [
14,
32,
7,
8,
8
] | 5 | [
[
0.51875008,
0.5,
0.5
],
[
0.15618387,
0,
0
],
[
0.43927246,
0,
0.5
],
[
0.45106937,
0.5,
0
],
[
0.97996744,
0.5,
0.5
]
] | [
[
3.67365,
0,
2.249461856843837e-16
],
[
5.907679771984575e-16,
3.67365,
2.249461856843837e-16
],
[
0,
0,
3.67365
]
] | [
true,
true,
true
] |
18,450 | # generated using pymatgen
data_CsCoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09668600
_cell_length_b 4.09668600
_cell_length_c 4.09668600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCoN3
_chemical_formula_sum 'Cs1 Co1 N3'
_cell_volume 68.75401005
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00310387 0.00000000 0.00000000 1
Co Co1 1 0.50487948 0.50000000 0.50000000 1
N N2 1 0.50108387 0.00000000 0.50000000 1
N N3 1 0.50108387 0.50000000 0.00000000 1
N N4 1 0.00029395 0.50000000 0.50000000 1
| CsCoN3 | 2.32 | 1.683306 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CsCoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09668600
_cell_length_b 4.09668600
_cell_length_c 4.09668600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCoN3
_chemical_formula_sum 'Cs1 Co1 N3'
_cell_volume 68.75401003
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00310387 1.0
Co Co1 1 0.50000000 0.50000000 0.50487948 1.0
N N2 1 0.00000000 0.50000000 0.50108387 1.0
N N3 1 0.50000000 0.00000000 0.50108387 1.0
N N4 1 0.50000000 0.50000000 0.00029395 1.0
| [
55,
27,
7,
7,
7
] | 5 | [
[
0.00310387,
0,
0
],
[
0.50487948,
0.5,
0.5
],
[
0.50108387,
0,
0.5
],
[
0.50108387,
0.5,
0
],
[
0.00029395,
0.5,
0.5
]
] | [
[
4.096686,
0,
2.508496698505887e-16
],
[
6.587973545213181e-16,
4.096686,
2.508496698505887e-16
],
[
0,
0,
4.096686
]
] | [
true,
true,
true
] |
15,444 | # generated using pymatgen
data_CdGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16557874
_cell_length_b 4.16557874
_cell_length_c 4.16557874
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdGaO3
_chemical_formula_sum 'Cd1 Ga1 O3'
_cell_volume 72.28131465
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00055793 0.00000000 0.00000000 1
Cd Cd1 1 0.50471349 0.50000000 0.50000000 1
O O2 1 0.50018854 0.00000000 0.50000000 1
O O3 1 0.50018854 0.50000000 0.00000000 1
O O4 1 0.00453930 0.50000000 0.50000000 1
| GaCdO3 | 1.72 | 1.722005 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CdGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16557874
_cell_length_b 4.16557874
_cell_length_c 4.16557874
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdGaO3
_chemical_formula_sum 'Cd1 Ga1 O3'
_cell_volume 72.28131491
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50471349 1.0
Ga Ga1 1 0.00000000 0.00000000 0.00055793 1.0
O O2 1 0.00000000 0.50000000 0.50018854 1.0
O O3 1 0.50000000 0.00000000 0.50018854 1.0
O O4 1 0.50000000 0.50000000 0.00453930 1.0
| [
48,
31,
8,
8,
8
] | 5 | [
[
0.50471349,
0.5,
0.5
],
[
0.00055793,
0,
0
],
[
0.50018854,
0,
0.5
],
[
0.50018854,
0.5,
0
],
[
0.0045393,
0.5,
0.5
]
] | [
[
4.16557874,
0,
2.550681335268632e-16
],
[
6.698761520805464e-16,
4.16557874,
2.550681335268632e-16
],
[
0,
0,
4.16557874
]
] | [
true,
true,
true
] |
16,994 | # generated using pymatgen
data_KNbN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26314646
_cell_length_b 4.26314646
_cell_length_c 4.26314646
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNbN3
_chemical_formula_sum 'K1 Nb1 N3'
_cell_volume 77.48020491
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02016774 0.00000000 -0.00000000 1
K K1 1 0.54810200 0.50000000 0.50000000 1
N N2 1 0.07207879 0.00000000 0.50000000 1
N N3 1 0.07207879 0.50000000 -0.00000000 1
N N4 1 0.04941839 0.50000000 0.50000000 1
| NbKN3 | 2.44 | 1.838306 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_KNbN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26314646
_cell_length_b 4.26314646
_cell_length_c 4.26314646
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNbN3
_chemical_formula_sum 'K1 Nb1 N3'
_cell_volume 77.48020465
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54810200 1.0
Nb Nb1 1 0.00000000 0.00000000 0.02016774 1.0
N N2 1 0.00000000 0.50000000 0.07207879 1.0
N N3 1 0.50000000 0.00000000 0.07207879 1.0
N N4 1 0.50000000 0.50000000 0.04941839 1.0
| [
19,
41,
7,
7,
7
] | 5 | [
[
0.548102,
0.5,
0.5
],
[
0.02016774,
0,
0
],
[
0.07207879,
0,
0.5
],
[
0.07207879,
0.5,
0
],
[
0.04941839,
0.5,
0.5
]
] | [
[
4.26314646,
0,
2.610424333267685e-16
],
[
6.855662381214772e-16,
4.26314646,
2.610424333267685e-16
],
[
0,
0,
4.26314646
]
] | [
true,
true,
true
] |
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