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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
14,387 | # generated using pymatgen
data_KHgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49231383
_cell_length_b 4.49231383
_cell_length_c 4.49231383
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgO3
_chemical_formula_sum 'K1 Hg1 O3'
_cell_volume 90.65886218
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22028030 -0.00000000 0.00000000 1
K K1 1 0.70991838 0.50000000 0.50000000 1
O O2 1 0.21689708 -0.00000000 0.50000000 1
O O3 1 0.21689708 0.50000000 0.00000000 1
O O4 1 0.21083522 0.50000000 0.50000000 1
| HgKO3 | 1.64 | 1.644861 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_KHgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49231383
_cell_length_b 4.49231383
_cell_length_c 4.49231383
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgO3
_chemical_formula_sum 'K1 Hg1 O3'
_cell_volume 90.65886226
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70991838 1.0
Hg Hg1 1 0.00000000 0.00000000 0.22028030 1.0
O O2 1 0.00000000 0.50000000 0.21689708 1.0
O O3 1 0.50000000 0.00000000 0.21689708 1.0
O O4 1 0.50000000 0.50000000 0.21083522 1.0
| [
19,
80,
8,
8,
8
] | 5 | [
[
0.70991838,
0.5,
0.5
],
[
0.2202803,
0,
0
],
[
0.21689708,
0,
0.5
],
[
0.21689708,
0.5,
0
],
[
0.21083522,
0.5,
0.5
]
] | [
[
4.49231383,
0,
2.750748876337443e-16
],
[
7.224191619478598e-16,
4.49231383,
2.750748876337443e-16
],
[
0,
0,
4.49231383
]
] | [
true,
true,
true
] |
7,731 | # generated using pymatgen
data_InPbN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36007160
_cell_length_b 4.36007160
_cell_length_c 4.36007160
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InPbN2O
_chemical_formula_sum 'In1 Pb1 N2 O1'
_cell_volume 82.88593912
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00082300 0.00000000 -0.00000000 1
Pb Pb1 1 0.50645608 0.50000000 0.50000000 1
N N2 1 0.49947189 -0.00000000 0.50000000 1
N N3 1 0.49947189 0.50000000 0.00000000 1
O O4 1 0.00462519 0.50000000 0.50000000 1
| InPbON2 | 1.92 | 1.881671 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_InPbN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36007160
_cell_length_b 4.36007160
_cell_length_c 4.36007160
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InPbN2O
_chemical_formula_sum 'In1 Pb1 N2 O1'
_cell_volume 82.88593933
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00082300 1.0
Pb Pb1 1 0.50000000 0.50000000 0.50645608 1.0
N N2 1 0.00000000 0.50000000 0.49947189 1.0
N N3 1 0.50000000 0.00000000 0.49947189 1.0
O O4 1 0.50000000 0.50000000 0.00462519 1.0
| [
49,
82,
7,
7,
8
] | 5 | [
[
0.000823,
0,
0
],
[
0.50645608,
0.5,
0.5
],
[
0.49947189,
0,
0.5
],
[
0.49947189,
0.5,
0
],
[
0.00462519,
0.5,
0.5
]
] | [
[
4.3600716,
0,
2.66977386449664e-16
],
[
7.011529894171852e-16,
4.3600716,
2.66977386449664e-16
],
[
0,
0,
4.3600716
]
] | [
true,
true,
true
] |
2,654 | # generated using pymatgen
data_ZrGaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92143887
_cell_length_b 3.92143887
_cell_length_c 3.92143887
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGaNO2
_chemical_formula_sum 'Zr1 Ga1 N1 O2'
_cell_volume 60.30264303
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14179114 -0.00000000 -0.00000000 1
Ga Ga1 1 0.49982848 0.50000000 0.50000000 1
N N2 1 0.42163942 0.00000000 0.50000000 1
O O3 1 0.40471851 0.50000000 -0.00000000 1
O O4 1 -0.02161507 0.50000000 0.50000000 1
| ZrGaO2N | 0.76 | 0.754452 | 2.6 | 1.9 | 25 | 25 | # generated using pymatgen
data_ZrGaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92143887
_cell_length_b 3.92143887
_cell_length_c 3.92143887
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGaNO2
_chemical_formula_sum 'Zr1 Ga1 N1 O2'
_cell_volume 60.30264311
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.14179114 1.0
Ga Ga1 1 0.50000000 0.50000000 0.49982848 1.0
N N2 1 0.00000000 0.50000000 0.42163942 1.0
O O3 1 0.50000000 0.00000000 0.40471851 1.0
O O4 1 0.50000000 0.50000000 0.97838493 1.0
| [
40,
31,
7,
8,
8
] | 5 | [
[
0.14179114,
0,
0
],
[
0.49982848,
0.5,
0.5
],
[
0.42163942,
0,
0.5
],
[
0.40471851,
0.5,
0
],
[
0.97838493,
0.5,
0.5
]
] | [
[
3.92143887,
0,
2.4011887800987566e-16
],
[
6.306154666169354e-16,
3.92143887,
2.4011887800987566e-16
],
[
0,
0,
3.92143887
]
] | [
true,
true,
true
] |
17,152 | # generated using pymatgen
data_BaReN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49494738
_cell_length_b 4.49494738
_cell_length_c 4.49494738
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaReN3
_chemical_formula_sum 'Ba1 Re1 N3'
_cell_volume 90.81839812
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Ba Ba1 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
| ReBaN3 | 3.92 | 3.4845 | 0 | 0 | 221 | 221 | # generated using pymatgen
data_BaReN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49494738
_cell_length_b 4.49494738
_cell_length_c 4.49494738
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaReN3
_chemical_formula_sum 'Ba1 Re1 N3'
_cell_volume 90.81839785
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1.0
Re Re1 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
| [
56,
75,
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
]
] | [
[
4.49494738,
0,
2.752361460626391e-16
],
[
7.228426690882655e-16,
4.49494738,
2.752361460626391e-16
],
[
0,
0,
4.49494738
]
] | [
true,
true,
true
] |
4,772 | # generated using pymatgen
data_CoSbNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90862646
_cell_length_b 3.90862646
_cell_length_c 3.90862646
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoSbNOF
_chemical_formula_sum 'Co1 Sb1 N1 O1 F1'
_cell_volume 59.71349680
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00105739 0.00000000 0.00000000 1
Co Co1 1 0.50442650 0.50000000 0.50000000 1
F F2 1 0.49999227 0.00000000 0.50000000 1
N N3 1 0.50034468 0.50000000 0.00000000 1
O O4 1 0.00413687 0.50000000 0.50000000 1
| SbCoOFN | 1.04 | 1.010933 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CoSbNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90862646
_cell_length_b 3.90862646
_cell_length_c 3.90862646
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoSbNOF
_chemical_formula_sum 'Co1 Sb1 N1 O1 F1'
_cell_volume 59.71349668
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.50000000 0.50442650 1.0
Sb Sb1 1 0.00000000 0.00000000 0.00105739 1.0
N N2 1 0.50000000 0.00000000 0.50034468 1.0
O O3 1 0.50000000 0.50000000 0.00413687 1.0
F F4 1 0.00000000 0.50000000 0.49999227 1.0
| [
27,
51,
7,
8,
9
] | 5 | [
[
0.5044265,
0.5,
0.5
],
[
0.00105739,
0,
0
],
[
0.50034468,
0.5,
0
],
[
0.00413687,
0.5,
0.5
],
[
0.49999227,
0,
0.5
]
] | [
[
3.90862646,
0,
2.393343441650825e-16
],
[
6.285550739451411e-16,
3.90862646,
2.393343441650825e-16
],
[
0,
0,
3.90862646
]
] | [
true,
true,
true
] |
6,386 | # generated using pymatgen
data_TeAuN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13491278
_cell_length_b 4.13491278
_cell_length_c 4.13491278
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeAuN2O
_chemical_formula_sum 'Te1 Au1 N2 O1'
_cell_volume 70.69668634
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15567208 0.00000000 0.00000000 1
Au Au1 1 0.52596547 0.50000000 0.50000000 1
N N2 1 0.40112255 0.00000000 0.50000000 1
N N3 1 0.40112255 0.50000000 0.00000000 1
O O4 1 0.01376991 0.50000000 0.50000000 1
| TeAuON2 | 1.74 | 1.733974 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_TeAuN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13491278
_cell_length_b 4.13491278
_cell_length_c 4.13491278
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeAuN2O
_chemical_formula_sum 'Te1 Au1 N2 O1'
_cell_volume 70.69668655
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15567208 1.0
Au Au1 1 0.50000000 0.50000000 0.52596547 1.0
N N2 1 0.00000000 0.50000000 0.40112255 1.0
N N3 1 0.50000000 0.00000000 0.40112255 1.0
O O4 1 0.50000000 0.50000000 0.01376991 1.0
| [
52,
79,
7,
7,
8
] | 5 | [
[
0.15567208,
0,
0
],
[
0.52596547,
0.5,
0.5
],
[
0.40112255,
0,
0.5
],
[
0.40112255,
0.5,
0
],
[
0.01376991,
0.5,
0.5
]
] | [
[
4.13491278,
0,
2.5319038503902417e-16
],
[
6.649446895955385e-16,
4.13491278,
2.5319038503902417e-16
],
[
0,
0,
4.13491278
]
] | [
true,
true,
true
] |
1,208 | # generated using pymatgen
data_YCoNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31714162
_cell_length_b 4.31714162
_cell_length_c 4.31714162
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCoNO2
_chemical_formula_sum 'Y1 Co1 N1 O2'
_cell_volume 80.46164120
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000889 0.00000000 0.00000000 1
Y Y1 1 0.50581085 0.50000000 0.50000000 1
N N2 1 0.49937385 0.00000000 0.50000000 1
O O3 1 0.49974878 0.50000000 0.00000000 1
O O4 1 0.00504708 0.50000000 0.50000000 1
| CoYO2N | 2.04 | 2.041588 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_YCoNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31714162
_cell_length_b 4.31714162
_cell_length_c 4.31714162
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCoNO2
_chemical_formula_sum 'Y1 Co1 N1 O2'
_cell_volume 80.46164117
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.50581085 1.0
Co Co1 1 0.00000000 0.00000000 0.00000889 1.0
N N2 1 0.00000000 0.50000000 0.49937385 1.0
O O3 1 0.50000000 0.00000000 0.49974878 1.0
O O4 1 0.50000000 0.50000000 0.00504708 1.0
| [
39,
27,
7,
8,
8
] | 5 | [
[
0.50581085,
0.5,
0.5
],
[
0.00000889,
0,
0
],
[
0.49937385,
0,
0.5
],
[
0.49974878,
0.5,
0
],
[
0.00504708,
0.5,
0.5
]
] | [
[
4.31714162,
0,
2.64348683319941e-16
],
[
6.942493220983686e-16,
4.31714162,
2.64348683319941e-16
],
[
0,
0,
4.31714162
]
] | [
true,
true,
true
] |
6,740 | # generated using pymatgen
data_AlCrN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65983801
_cell_length_b 3.65983801
_cell_length_c 3.65983801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCrN2O
_chemical_formula_sum 'Al1 Cr1 N2 O1'
_cell_volume 49.02138662
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00144720 0.00000000 -0.00000000 1
Al Al1 1 0.50165083 0.50000000 0.50000000 1
N N2 1 0.50180423 0.00000000 0.50000000 1
N N3 1 0.50180423 0.50000000 -0.00000000 1
O O4 1 0.00183159 0.50000000 0.50000000 1
| CrAlON2 | 1.46 | 1.360387 | 0 | 0 | 99 | 123 | # generated using pymatgen
data_AlCrN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65983801
_cell_length_b 3.65983801
_cell_length_c 3.65983801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCrN2O
_chemical_formula_sum 'Al1 Cr1 N2 O1'
_cell_volume 49.02138643
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1.0
N N2 1 0.00000000 0.50000000 0.50000000 1.0
N N3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.50000000 0.00000000 1.0
| [
13,
24,
7,
7,
8
] | 5 | [
[
0.50165083,
0.5,
0.5
],
[
0.0014472,
0,
0
],
[
0.50180423,
0,
0.5
],
[
0.50180423,
0.5,
0
],
[
0.00183159,
0.5,
0.5
]
] | [
[
3.65983801,
0,
2.2410044521721596e-16
],
[
5.885468398028468e-16,
3.65983801,
2.2410044521721596e-16
],
[
0,
0,
3.65983801
]
] | [
true,
true,
true
] |
13,603 | # generated using pymatgen
data_CsLiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46925312
_cell_length_b 4.46925312
_cell_length_c 4.46925312
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsLiO3
_chemical_formula_sum 'Cs1 Li1 O3'
_cell_volume 89.26986044
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00053902 0.00000000 -0.00000000 1
Cs Cs1 1 0.50406135 0.50000000 0.50000000 1
O O2 1 0.50117865 -0.00000000 0.50000000 1
O O3 1 0.50117865 0.50000000 -0.00000000 1
O O4 1 0.00318464 0.50000000 0.50000000 1
| LiCsO3 | 2.1 | 2.106156 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CsLiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46925312
_cell_length_b 4.46925312
_cell_length_c 4.46925312
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsLiO3
_chemical_formula_sum 'Cs1 Li1 O3'
_cell_volume 89.26986048
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50406135 1.0
Li Li1 1 0.00000000 0.00000000 0.00053902 1.0
O O2 1 0.00000000 0.50000000 0.50117865 1.0
O O3 1 0.50000000 0.00000000 0.50117865 1.0
O O4 1 0.50000000 0.50000000 0.00318464 1.0
| [
55,
3,
8,
8,
8
] | 5 | [
[
0.50406135,
0.5,
0.5
],
[
0.00053902,
0,
0
],
[
0.50117865,
0,
0.5
],
[
0.50117865,
0.5,
0
],
[
0.00318464,
0.5,
0.5
]
] | [
[
4.46925312,
0,
2.736628263993661e-16
],
[
7.187107169409975e-16,
4.46925312,
2.736628263993661e-16
],
[
0,
0,
4.46925312
]
] | [
true,
true,
true
] |
9,156 | # generated using pymatgen
data_RbReSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37950255
_cell_length_b 4.37950255
_cell_length_c 4.37950255
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbReSO2
_chemical_formula_sum 'Rb1 Re1 S1 O2'
_cell_volume 83.99904538
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 -0.00445006 0.00000000 0.00000000 1
Re Re1 1 0.54299781 0.50000000 0.50000000 1
S S2 1 0.48369393 0.00000000 0.50000000 1
O O3 1 0.51706918 0.50000000 0.00000000 1
O O4 1 -0.02454573 0.50000000 0.50000000 1
| RbReO2S | 1 | 0.610291 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_RbReSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37950255
_cell_length_b 4.37950255
_cell_length_c 4.37950255
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbReSO2
_chemical_formula_sum 'Rb1 Re1 S1 O2'
_cell_volume 83.99904541
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.99554994 1.0
Re Re1 1 0.50000000 0.50000000 0.54299781 1.0
S S2 1 0.00000000 0.50000000 0.48369393 1.0
O O3 1 0.50000000 0.00000000 0.51706918 1.0
O O4 1 0.50000000 0.50000000 0.97545427 1.0
| [
37,
75,
16,
8,
8
] | 5 | [
[
0.99554994,
0,
0
],
[
0.54299781,
0.5,
0.5
],
[
0.48369393,
0,
0.5
],
[
0.51706918,
0.5,
0
],
[
0.97545427,
0.5,
0.5
]
] | [
[
4.37950255,
0,
2.6816718898575857e-16
],
[
7.042777244971586e-16,
4.37950255,
2.6816718898575857e-16
],
[
0,
0,
4.37950255
]
] | [
true,
true,
true
] |
11,999 | # generated using pymatgen
data_RbSbO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71104398
_cell_length_b 4.71104398
_cell_length_c 4.71104398
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSbO2F
_chemical_formula_sum 'Rb1 Sb1 O2 F1'
_cell_volume 104.55660581
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00046395 0.00000000 0.00000000 1
Rb Rb1 1 0.50461243 0.50000000 0.50000000 1
F F2 1 0.49946938 0.00000000 0.50000000 1
O O3 1 0.50003067 0.50000000 0.00000000 1
O O4 1 0.00482635 0.50000000 0.50000000 1
| SbRbO2F | 2.54 | 2.34824 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_RbSbO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71104398
_cell_length_b 4.71104398
_cell_length_c 4.71104398
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSbO2F
_chemical_formula_sum 'Rb1 Sb1 O2 F1'
_cell_volume 104.55660567
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50461243 1.0
Sb Sb1 1 0.00000000 0.00000000 0.00046395 1.0
O O2 1 0.50000000 0.00000000 0.50003067 1.0
O O3 1 0.50000000 0.50000000 0.00482635 1.0
F F4 1 0.00000000 0.50000000 0.49946938 1.0
| [
37,
51,
8,
8,
9
] | 5 | [
[
0.50461243,
0.5,
0.5
],
[
0.00046395,
0,
0
],
[
0.50003067,
0.5,
0
],
[
0.00482635,
0.5,
0.5
],
[
0.49946938,
0,
0.5
]
] | [
[
4.71104398,
0,
2.884682465374704e-16
],
[
7.575936527860767e-16,
4.71104398,
2.884682465374704e-16
],
[
0,
0,
4.71104398
]
] | [
true,
true,
true
] |
15,531 | # generated using pymatgen
data_LaAgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62719738
_cell_length_b 4.62719738
_cell_length_c 4.62719738
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAgO3
_chemical_formula_sum 'La1 Ag1 O3'
_cell_volume 99.07271776
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00038236 0.00000000 -0.00000000 1
La La1 1 0.50462639 0.50000000 0.50000000 1
O O2 1 0.50034390 0.00000000 0.50000000 1
O O3 1 0.50034390 0.50000000 0.00000000 1
O O4 1 0.00490387 0.50000000 0.50000000 1
| AgLaO3 | 1.38 | 1.383478 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_LaAgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62719738
_cell_length_b 4.62719738
_cell_length_c 4.62719738
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAgO3
_chemical_formula_sum 'La1 Ag1 O3'
_cell_volume 99.07271763
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50462639 1.0
Ag Ag1 1 0.00000000 0.00000000 0.00038236 1.0
O O2 1 0.00000000 0.50000000 0.50034390 1.0
O O3 1 0.50000000 0.00000000 0.50034390 1.0
O O4 1 0.50000000 0.50000000 0.00490387 1.0
| [
57,
47,
8,
8,
8
] | 5 | [
[
0.50462639,
0.5,
0.5
],
[
0.00038236,
0,
0
],
[
0.5003439,
0,
0.5
],
[
0.5003439,
0.5,
0
],
[
0.00490387,
0.5,
0.5
]
] | [
[
4.62719738,
0,
2.8333412302200095e-16
],
[
7.441100911302389e-16,
4.62719738,
2.8333412302200095e-16
],
[
0,
0,
4.62719738
]
] | [
true,
true,
true
] |
8,928 | # generated using pymatgen
data_HfIrSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38828762
_cell_length_b 4.38828762
_cell_length_c 4.38828762
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfIrSO2
_chemical_formula_sum 'Hf1 Ir1 S1 O2'
_cell_volume 84.50555402
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31840902 0.00000000 0.00000000 1
Hf Hf1 1 0.44000520 0.50000000 0.50000000 1
S S2 1 0.15532936 0.00000000 0.50000000 1
O O3 1 0.40401502 0.50000000 0.00000000 1
O O4 1 -0.13001164 0.50000000 0.50000000 1
| IrHfO2S | 1 | 0.99767 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_HfIrSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38828762
_cell_length_b 4.38828762
_cell_length_c 4.38828762
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfIrSO2
_chemical_formula_sum 'Hf1 Ir1 S1 O2'
_cell_volume 84.50555414
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44000520 1.0
Ir Ir1 1 0.00000000 0.00000000 0.31840902 1.0
S S2 1 0.00000000 0.50000000 0.15532936 1.0
O O3 1 0.50000000 0.00000000 0.40401502 1.0
O O4 1 0.50000000 0.50000000 0.86998836 1.0
| [
72,
77,
16,
8,
8
] | 5 | [
[
0.4400052,
0.5,
0.5
],
[
0.31840902,
0,
0
],
[
0.15532936,
0,
0.5
],
[
0.40401502,
0.5,
0
],
[
0.86998836,
0.5,
0.5
]
] | [
[
4.38828762,
0,
2.6870511937854783e-16
],
[
7.05690471501758e-16,
4.38828762,
2.6870511937854783e-16
],
[
0,
0,
4.38828762
]
] | [
true,
true,
true
] |
11,154 | # generated using pymatgen
data_CsZrO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84360381
_cell_length_b 4.84360381
_cell_length_c 4.84360381
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsZrO2F
_chemical_formula_sum 'Cs1 Zr1 O2 F1'
_cell_volume 113.63335708
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00053771 0.00000000 0.00000000 1
Cs Cs1 1 0.50477300 0.50000000 0.50000000 1
F F2 1 0.49910451 0.00000000 0.50000000 1
O O3 1 0.50030770 0.50000000 0.00000000 1
O O4 1 0.00487615 0.50000000 0.50000000 1
| ZrCsO2F | 3.52 | 3.26729 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CsZrO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84360381
_cell_length_b 4.84360381
_cell_length_c 4.84360381
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsZrO2F
_chemical_formula_sum 'Cs1 Zr1 O2 F1'
_cell_volume 113.63335686
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50477300 1.0
Zr Zr1 1 0.00000000 0.00000000 0.00053771 1.0
O O2 1 0.50000000 0.00000000 0.50030770 1.0
O O3 1 0.50000000 0.50000000 0.00487615 1.0
F F4 1 0.00000000 0.50000000 0.49910451 1.0
| [
55,
40,
8,
8,
9
] | 5 | [
[
0.504773,
0.5,
0.5
],
[
0.00053771,
0,
0
],
[
0.5003077,
0.5,
0
],
[
0.00487615,
0.5,
0.5
],
[
0.49910451,
0,
0.5
]
] | [
[
4.84360381,
0,
2.9658519511272125e-16
],
[
7.789108992921051e-16,
4.84360381,
2.9658519511272125e-16
],
[
0,
0,
4.84360381
]
] | [
true,
true,
true
] |
16,475 | # generated using pymatgen
data_ScGeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80891890
_cell_length_b 3.80891890
_cell_length_c 3.80891890
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGeN3
_chemical_formula_sum 'Sc1 Ge1 N3'
_cell_volume 55.25927431
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00338728 0.00000000 -0.00000000 1
Ge Ge1 1 0.50155650 0.50000000 0.50000000 1
N N2 1 0.50093339 -0.00000000 0.50000000 1
N N3 1 0.50093339 0.50000000 0.00000000 1
N N4 1 0.00163531 0.50000000 0.50000000 1
| ScGeN3 | 1.24 | 1.242158 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_ScGeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80891890
_cell_length_b 3.80891890
_cell_length_c 3.80891890
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGeN3
_chemical_formula_sum 'Sc1 Ge1 N3'
_cell_volume 55.25927429
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00338728 1.0
Ge Ge1 1 0.50000000 0.50000000 0.50155650 1.0
N N2 1 0.00000000 0.50000000 0.50093339 1.0
N N3 1 0.50000000 0.00000000 0.50093339 1.0
N N4 1 0.50000000 0.50000000 0.00163531 1.0
| [
21,
32,
7,
7,
7
] | 5 | [
[
0.00338728,
0,
0
],
[
0.5015565,
0.5,
0.5
],
[
0.50093339,
0,
0.5
],
[
0.50093339,
0.5,
0
],
[
0.00163531,
0.5,
0.5
]
] | [
[
3.8089189,
0,
2.332290169548429e-16
],
[
6.12520875387142e-16,
3.8089189,
2.332290169548429e-16
],
[
0,
0,
3.8089189
]
] | [
true,
true,
true
] |
7,997 | # generated using pymatgen
data_ZnAsN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91251592
_cell_length_b 3.91251592
_cell_length_c 3.91251592
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAsN2O
_chemical_formula_sum 'Zn1 As1 N2 O1'
_cell_volume 59.89193599
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21379097 0.00000000 0.00000000 1
As As1 1 0.51530815 0.50000000 0.50000000 1
N N2 1 0.39383057 -0.00000000 0.50000000 1
N N3 1 0.39383057 0.50000000 0.00000000 1
O O4 1 -0.02882674 0.50000000 0.50000000 1
| ZnAsON2 | 1.3 | 1.218724 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_ZnAsN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91251592
_cell_length_b 3.91251592
_cell_length_c 3.91251592
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAsN2O
_chemical_formula_sum 'Zn1 As1 N2 O1'
_cell_volume 59.89193617
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21379097 1.0
As As1 1 0.50000000 0.50000000 0.51530815 1.0
N N2 1 0.00000000 0.50000000 0.39383057 1.0
N N3 1 0.50000000 0.00000000 0.39383057 1.0
O O4 1 0.50000000 0.50000000 0.97117326 1.0
| [
30,
33,
7,
7,
8
] | 5 | [
[
0.21379097,
0,
0
],
[
0.51530815,
0.5,
0.5
],
[
0.39383057,
0,
0.5
],
[
0.39383057,
0.5,
0
],
[
0.97117326,
0.5,
0.5
]
] | [
[
3.91251592,
0,
2.395725049020531e-16
],
[
6.291805468172423e-16,
3.91251592,
2.395725049020531e-16
],
[
0,
0,
3.91251592
]
] | [
true,
true,
true
] |
10,140 | # generated using pymatgen
data_BMoSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87061455
_cell_length_b 3.87061455
_cell_length_c 3.87061455
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BMoSO2
_chemical_formula_sum 'B1 Mo1 S1 O2'
_cell_volume 57.98821976
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.11280949 0.00000000 0.00000000 1
B B1 1 0.61933157 0.50000000 0.50000000 1
S S2 1 0.46534110 0.00000000 0.50000000 1
O O3 1 0.42729905 0.50000000 0.00000000 1
O O4 1 -0.02425165 0.50000000 0.50000000 1
| MoBO2S | 1.46 | 1.459984 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_BMoSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87061455
_cell_length_b 3.87061455
_cell_length_c 3.87061455
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BMoSO2
_chemical_formula_sum 'B1 Mo1 S1 O2'
_cell_volume 57.98821955
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.50000000 0.50000000 0.61933157 1.0
Mo Mo1 1 0.00000000 0.00000000 0.11280949 1.0
S S2 1 0.00000000 0.50000000 0.46534110 1.0
O O3 1 0.50000000 0.00000000 0.42729905 1.0
O O4 1 0.50000000 0.50000000 0.97574835 1.0
| [
5,
42,
16,
8,
8
] | 5 | [
[
0.61933157,
0.5,
0.5
],
[
0.11280949,
0,
0
],
[
0.4653411,
0,
0.5
],
[
0.42729905,
0.5,
0
],
[
0.97574835,
0.5,
0.5
]
] | [
[
3.87061455,
0,
2.3700678596953364e-16
],
[
6.224422926022942e-16,
3.87061455,
2.3700678596953364e-16
],
[
0,
0,
3.87061455
]
] | [
true,
true,
true
] |
12,920 | # generated using pymatgen
data_YSnO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35185870
_cell_length_b 4.35185870
_cell_length_c 4.35185870
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSnO2F
_chemical_formula_sum 'Y1 Sn1 O2 F1'
_cell_volume 82.41843399
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00123552 0.00000000 0.00000000 1
Sn Sn1 1 0.50441929 0.50000000 0.50000000 1
F F2 1 0.49935947 0.00000000 0.50000000 1
O O3 1 0.50028860 0.50000000 0.00000000 1
O O4 1 0.00457972 0.50000000 0.50000000 1
| YSnO2F | 1.26 | 1.250475 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_YSnO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35185870
_cell_length_b 4.35185870
_cell_length_c 4.35185870
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSnO2F
_chemical_formula_sum 'Y1 Sn1 O2 F1'
_cell_volume 82.41843384
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00123552 1.0
Sn Sn1 1 0.50000000 0.50000000 0.50441929 1.0
O O2 1 0.50000000 0.00000000 0.50028860 1.0
O O3 1 0.50000000 0.50000000 0.00457972 1.0
F F4 1 0.00000000 0.50000000 0.49935947 1.0
| [
39,
50,
8,
8,
9
] | 5 | [
[
0.00123552,
0,
0
],
[
0.50441929,
0.5,
0.5
],
[
0.5002886,
0.5,
0
],
[
0.00457972,
0.5,
0.5
],
[
0.49935947,
0,
0.5
]
] | [
[
4.3518587,
0,
2.6647449136482807e-16
],
[
6.998322543662323e-16,
4.3518587,
2.6647449136482807e-16
],
[
0,
0,
4.3518587
]
] | [
true,
true,
true
] |
9,098 | # generated using pymatgen
data_KNiSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04030846
_cell_length_b 5.04030846
_cell_length_c 5.04030846
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNiSO2
_chemical_formula_sum 'K1 Ni1 S1 O2'
_cell_volume 128.04757148
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00008013 0.00000000 -0.00000000 1
K K1 1 0.50553442 0.50000000 0.50000000 1
S S2 1 0.49879589 0.00000000 0.50000000 1
O O3 1 0.49988338 0.50000000 0.00000000 1
O O4 1 0.00522103 0.50000000 0.50000000 1
| NiKO2S | 3.44 | 3.101152 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_KNiSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04030846
_cell_length_b 5.04030846
_cell_length_c 5.04030846
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNiSO2
_chemical_formula_sum 'K1 Ni1 S1 O2'
_cell_volume 128.04757157
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50553442 1.0
Ni Ni1 1 0.00000000 0.00000000 0.00008013 1.0
S S2 1 0.00000000 0.50000000 0.49879589 1.0
O O3 1 0.50000000 0.00000000 0.49988338 1.0
O O4 1 0.50000000 0.50000000 0.00522103 1.0
| [
19,
28,
16,
8,
8
] | 5 | [
[
0.50553442,
0.5,
0.5
],
[
0.00008013,
0,
0
],
[
0.49879589,
0,
0.5
],
[
0.49988338,
0.5,
0
],
[
0.00522103,
0.5,
0.5
]
] | [
[
5.04030846,
0,
3.086298811127163e-16
],
[
8.105434195882767e-16,
5.04030846,
3.086298811127163e-16
],
[
0,
0,
5.04030846
]
] | [
true,
true,
true
] |
5,708 | # generated using pymatgen
data_LaCoN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36909918
_cell_length_b 4.36909918
_cell_length_c 4.36909918
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCoN2O
_chemical_formula_sum 'La1 Co1 N2 O1'
_cell_volume 83.40185485
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.29201842 -0.00000000 -0.00000000 1
La La1 1 0.45553730 0.50000000 0.50000000 1
N N2 1 0.68443974 -0.00000000 0.50000000 1
N N3 1 0.68443974 0.50000000 -0.00000000 1
O O4 1 -0.03630866 0.50000000 0.50000000 1
| CoLaON2 | 1.78 | 1.75778 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_LaCoN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36909918
_cell_length_b 4.36909918
_cell_length_c 4.36909918
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCoN2O
_chemical_formula_sum 'La1 Co1 N2 O1'
_cell_volume 83.40185503
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45553730 1.0
Co Co1 1 0.00000000 0.00000000 0.70798158 1.0
N N2 1 0.00000000 0.50000000 0.68443974 1.0
N N3 1 0.50000000 0.00000000 0.68443974 1.0
O O4 1 0.50000000 0.50000000 0.96369134 1.0
| [
57,
27,
7,
7,
8
] | 5 | [
[
0.4555373,
0.5,
0.5
],
[
0.70798158,
0,
0
],
[
0.68443974,
0,
0.5
],
[
0.68443974,
0.5,
0
],
[
0.96369134,
0.5,
0.5
]
] | [
[
4.36909918,
0,
2.675301662972163e-16
],
[
7.026047350041619e-16,
4.36909918,
2.675301662972163e-16
],
[
0,
0,
4.36909918
]
] | [
true,
true,
true
] |
11,811 | # generated using pymatgen
data_MgSnO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95520875
_cell_length_b 3.95520875
_cell_length_c 3.95520875
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSnO2F
_chemical_formula_sum 'Mg1 Sn1 O2 F1'
_cell_volume 61.87400516
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00059145 0.00000000 0.00000000 1
Mg Mg1 1 0.50469781 0.50000000 0.50000000 1
F F2 1 0.50006042 0.00000000 0.50000000 1
O O3 1 0.50016165 0.50000000 0.00000000 1
O O4 1 0.00446253 0.50000000 0.50000000 1
| SnMgO2F | 0.66 | 0.571912 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_MgSnO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95520875
_cell_length_b 3.95520875
_cell_length_c 3.95520875
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSnO2F
_chemical_formula_sum 'Mg1 Sn1 O2 F1'
_cell_volume 61.87400521
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50469781 1.0
Sn Sn1 1 0.00000000 0.00000000 0.00059145 1.0
O O2 1 0.50000000 0.00000000 0.50016165 1.0
O O3 1 0.50000000 0.50000000 0.00446253 1.0
F F4 1 0.00000000 0.50000000 0.50006042 1.0
| [
12,
50,
8,
8,
9
] | 5 | [
[
0.50469781,
0.5,
0.5
],
[
0.00059145,
0,
0
],
[
0.50016165,
0.5,
0
],
[
0.00446253,
0.5,
0.5
],
[
0.50006042,
0,
0.5
]
] | [
[
3.95520875,
0,
2.421866867823552e-16
],
[
6.360460775074217e-16,
3.95520875,
2.421866867823552e-16
],
[
0,
0,
3.95520875
]
] | [
true,
true,
true
] |
4,378 | # generated using pymatgen
data_MgPdNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99284851
_cell_length_b 3.99284851
_cell_length_c 3.99284851
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPdNOF
_chemical_formula_sum 'Mg1 Pd1 N1 O1 F1'
_cell_volume 63.65734168
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.00020742 0.00000000 0.00000000 1
Mg Mg1 1 0.50496490 0.50000000 0.50000000 1
F F2 1 0.50010039 0.00000000 0.50000000 1
N N3 1 0.50002484 0.50000000 0.00000000 1
O O4 1 0.00467720 0.50000000 0.50000000 1
| PdMgOFN | 1.82 | 1.739693 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_MgPdNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99284851
_cell_length_b 3.99284851
_cell_length_c 3.99284851
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPdNOF
_chemical_formula_sum 'Mg1 Pd1 N1 O1 F1'
_cell_volume 63.65734184
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50496490 1.0
Pd Pd1 1 0.00000000 0.00000000 0.00020742 1.0
N N2 1 0.50000000 0.00000000 0.50002484 1.0
O O3 1 0.50000000 0.50000000 0.00467720 1.0
F F4 1 0.00000000 0.50000000 0.50010039 1.0
| [
12,
46,
7,
8,
9
] | 5 | [
[
0.5049649,
0.5,
0.5
],
[
0.00020742,
0,
0
],
[
0.50002484,
0.5,
0
],
[
0.0046772,
0.5,
0.5
],
[
0.50010039,
0,
0.5
]
] | [
[
3.99284851,
0,
2.444914573625889e-16
],
[
6.420990125658609e-16,
3.99284851,
2.444914573625889e-16
],
[
0,
0,
3.99284851
]
] | [
true,
true,
true
] |
2,047 | # generated using pymatgen
data_CrHgNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82183185
_cell_length_b 3.82183185
_cell_length_c 3.82183185
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrHgNO2
_chemical_formula_sum 'Cr1 Hg1 N1 O2'
_cell_volume 55.82319979
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.00000000 0.00000000 0.00000000 1
Cr Cr1 1 0.51000000 0.50000000 0.50000000 1
N N2 1 0.50000000 0.00000000 0.50000000 1
O O3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
| HgCrO2N | 0.92 | 0.913637 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CrHgNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82183185
_cell_length_b 3.82183185
_cell_length_c 3.82183185
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrHgNO2
_chemical_formula_sum 'Cr1 Hg1 N1 O2'
_cell_volume 55.82319973
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51000000 1.0
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1.0
N N2 1 0.00000000 0.50000000 0.50000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.50000000 0.00000000 1.0
| [
24,
80,
7,
8,
8
] | 5 | [
[
0.51,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | [
[
3.82183185,
0,
2.3401970709909537e-16
],
[
6.145974361240561e-16,
3.82183185,
2.3401970709909537e-16
],
[
0,
0,
3.82183185
]
] | [
true,
true,
true
] |
16,958 | # generated using pymatgen
data_MnCrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80913524
_cell_length_b 3.80913524
_cell_length_c 3.80913524
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCrN3
_chemical_formula_sum 'Mn1 Cr1 N3'
_cell_volume 55.26869063
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.18766143 -0.00000000 -0.00000000 1
Cr Cr1 1 0.48816505 0.50000000 0.50000000 1
N N2 1 0.36983678 0.00000000 0.50000000 1
N N3 1 0.36983678 0.50000000 0.00000000 1
N N4 1 -0.08061838 0.50000000 0.50000000 1
| MnCrN3 | 0.84 | 0.604987 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_MnCrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80913524
_cell_length_b 3.80913524
_cell_length_c 3.80913524
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCrN3
_chemical_formula_sum 'Mn1 Cr1 N3'
_cell_volume 55.26869072
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.18766143 1.0
Cr Cr1 1 0.50000000 0.50000000 0.48816505 1.0
N N2 1 0.00000000 0.50000000 0.36983678 1.0
N N3 1 0.50000000 0.00000000 0.36983678 1.0
N N4 1 0.50000000 0.50000000 0.91938162 1.0
| [
25,
24,
7,
7,
7
] | 5 | [
[
0.18766143,
0,
0
],
[
0.48816505,
0.5,
0.5
],
[
0.36983678,
0,
0.5
],
[
0.36983678,
0.5,
0
],
[
0.91938162,
0.5,
0.5
]
] | [
[
3.80913524,
0,
2.332422639592692e-16
],
[
6.125556655125449e-16,
3.80913524,
2.332422639592692e-16
],
[
0,
0,
3.80913524
]
] | [
true,
true,
true
] |
16,945 | # generated using pymatgen
data_LaPdN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07627993
_cell_length_b 4.07627993
_cell_length_c 4.07627993
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPdN3
_chemical_formula_sum 'La1 Pd1 N3'
_cell_volume 67.73170387
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03783529 0.00000000 0.00000000 1
Pd Pd1 1 0.53759483 0.50000000 0.50000000 1
N N2 1 0.45183674 -0.00000000 0.50000000 1
N N3 1 0.45183674 0.50000000 -0.00000000 1
N N4 1 0.01386882 0.50000000 0.50000000 1
| LaPdN3 | 1.18 | 1.15103 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_LaPdN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07627993
_cell_length_b 4.07627993
_cell_length_c 4.07627993
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPdN3
_chemical_formula_sum 'La1 Pd1 N3'
_cell_volume 67.73170402
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.03783529 1.0
Pd Pd1 1 0.50000000 0.50000000 0.53759483 1.0
N N2 1 0.00000000 0.50000000 0.45183674 1.0
N N3 1 0.50000000 0.00000000 0.45183674 1.0
N N4 1 0.50000000 0.50000000 0.01386882 1.0
| [
57,
46,
7,
7,
7
] | 5 | [
[
0.03783529,
0,
0
],
[
0.53759483,
0.5,
0.5
],
[
0.45183674,
0,
0.5
],
[
0.45183674,
0.5,
0
],
[
0.01386882,
0.5,
0.5
]
] | [
[
4.07627993,
0,
2.4960015843515484e-16
],
[
6.555158081855294e-16,
4.07627993,
2.4960015843515484e-16
],
[
0,
0,
4.07627993
]
] | [
true,
true,
true
] |
13,000 | # generated using pymatgen
data_PbAuO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40670361
_cell_length_b 4.40670361
_cell_length_c 4.40670361
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbAuO2F
_chemical_formula_sum 'Pb1 Au1 O2 F1'
_cell_volume 85.57393891
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00028541 0.00000000 0.00000000 1
Pb Pb1 1 0.50668291 0.50000000 0.50000000 1
F F2 1 0.49958907 0.00000000 0.50000000 1
O O3 1 0.49960485 0.50000000 0.00000000 1
O O4 1 0.00453799 0.50000000 0.50000000 1
| AuPbO2F | 1.36 | 1.356674 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_PbAuO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40670361
_cell_length_b 4.40670361
_cell_length_c 4.40670361
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbAuO2F
_chemical_formula_sum 'Pb1 Au1 O2 F1'
_cell_volume 85.57393916
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.50000000 0.50000000 0.50668291 1.0
Au Au1 1 0.00000000 0.00000000 0.00028541 1.0
O O2 1 0.50000000 0.00000000 0.49960485 1.0
O O3 1 0.50000000 0.50000000 0.00453799 1.0
F F4 1 0.00000000 0.50000000 0.49958907 1.0
| [
82,
79,
8,
8,
9
] | 5 | [
[
0.50668291,
0.5,
0.5
],
[
0.00028541,
0,
0
],
[
0.49960485,
0.5,
0
],
[
0.00453799,
0.5,
0.5
],
[
0.49958907,
0,
0.5
]
] | [
[
4.40670361,
0,
2.698327735388793e-16
],
[
7.086519885652799e-16,
4.40670361,
2.698327735388793e-16
],
[
0,
0,
4.40670361
]
] | [
true,
true,
true
] |
11,810 | # generated using pymatgen
data_RbBaO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86072454
_cell_length_b 4.86072454
_cell_length_c 4.86072454
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbBaO2F
_chemical_formula_sum 'Rb1 Ba1 O2 F1'
_cell_volume 114.84260401
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00061744 0.00000000 0.00000000 1
Rb Rb1 1 0.50392220 0.50000000 0.50000000 1
F F2 1 0.49958151 0.00000000 0.50000000 1
O O3 1 0.50014594 0.50000000 0.00000000 1
O O4 1 0.00438498 0.50000000 0.50000000 1
| BaRbO2F | 1.86 | 1.313716 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_RbBaO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86072454
_cell_length_b 4.86072454
_cell_length_c 4.86072454
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbBaO2F
_chemical_formula_sum 'Rb1 Ba1 O2 F1'
_cell_volume 114.84260369
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50392220 1.0
Ba Ba1 1 0.00000000 0.00000000 0.00061744 1.0
O O2 1 0.50000000 0.00000000 0.50014594 1.0
O O3 1 0.50000000 0.50000000 0.00438498 1.0
F F4 1 0.00000000 0.50000000 0.49958151 1.0
| [
37,
56,
8,
8,
9
] | 5 | [
[
0.5039222,
0.5,
0.5
],
[
0.00061744,
0,
0
],
[
0.50014594,
0.5,
0
],
[
0.00438498,
0.5,
0.5
],
[
0.49958151,
0,
0.5
]
] | [
[
4.86072454,
0,
2.976335374723995e-16
],
[
7.816641226613049e-16,
4.86072454,
2.976335374723995e-16
],
[
0,
0,
4.86072454
]
] | [
true,
true,
true
] |
12,758 | # generated using pymatgen
data_RbAlO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67610758
_cell_length_b 4.67610758
_cell_length_c 4.67610758
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAlO2F
_chemical_formula_sum 'Rb1 Al1 O2 F1'
_cell_volume 102.24768458
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00030025 0.00000000 0.00000000 1
Rb Rb1 1 0.50533267 0.50000000 0.50000000 1
F F2 1 0.49943811 0.00000000 0.50000000 1
O O3 1 0.49976614 0.50000000 0.00000000 1
O O4 1 0.00480907 0.50000000 0.50000000 1
| AlRbO2F | 3.32 | 3.045854 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_RbAlO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67610758
_cell_length_b 4.67610758
_cell_length_c 4.67610758
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAlO2F
_chemical_formula_sum 'Rb1 Al1 O2 F1'
_cell_volume 102.24768464
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50533267 1.0
Al Al1 1 0.00000000 0.00000000 0.00030025 1.0
O O2 1 0.50000000 0.00000000 0.49976614 1.0
O O3 1 0.50000000 0.50000000 0.00480907 1.0
F F4 1 0.00000000 0.50000000 0.49943811 1.0
| [
37,
13,
8,
8,
9
] | 5 | [
[
0.50533267,
0.5,
0.5
],
[
0.00030025,
0,
0
],
[
0.49976614,
0.5,
0
],
[
0.00480907,
0.5,
0.5
],
[
0.49943811,
0,
0.5
]
] | [
[
4.67610758,
0,
2.863290090157838e-16
],
[
7.519754511722604e-16,
4.67610758,
2.863290090157838e-16
],
[
0,
0,
4.67610758
]
] | [
true,
true,
true
] |
6,948 | # generated using pymatgen
data_CrPdN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84080112
_cell_length_b 3.84080112
_cell_length_c 3.84080112
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrPdN2O
_chemical_formula_sum 'Cr1 Pd1 N2 O1'
_cell_volume 56.65855025
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.20762245 -0.00000000 -0.00000000 1
Cr Cr1 1 0.52374327 0.50000000 0.50000000 1
N N2 1 0.43643646 0.00000000 0.50000000 1
N N3 1 0.43643646 0.50000000 0.00000000 1
O O4 1 -0.03995449 0.50000000 0.50000000 1
| PdCrON2 | 0.96 | 0.867244 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CrPdN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84080112
_cell_length_b 3.84080112
_cell_length_c 3.84080112
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrPdN2O
_chemical_formula_sum 'Cr1 Pd1 N2 O1'
_cell_volume 56.65855038
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52374327 1.0
Pd Pd1 1 0.00000000 0.00000000 0.20762245 1.0
N N2 1 0.00000000 0.50000000 0.43643646 1.0
N N3 1 0.50000000 0.00000000 0.43643646 1.0
O O4 1 0.50000000 0.50000000 0.96004551 1.0
| [
24,
46,
7,
7,
8
] | 5 | [
[
0.52374327,
0.5,
0.5
],
[
0.20762245,
0,
0
],
[
0.43643646,
0,
0.5
],
[
0.43643646,
0.5,
0
],
[
0.96004551,
0.5,
0.5
]
] | [
[
3.84080112,
0,
2.3518123988847847e-16
],
[
6.176479273975393e-16,
3.84080112,
2.3518123988847847e-16
],
[
0,
0,
3.84080112
]
] | [
true,
true,
true
] |
5,019 | # generated using pymatgen
data_NiSbNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13300492
_cell_length_b 4.13300492
_cell_length_c 4.13300492
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiSbNOF
_chemical_formula_sum 'Ni1 Sb1 N1 O1 F1'
_cell_volume 70.59887285
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00033567 0.00000000 0.00000000 1
Sb Sb1 1 0.50602277 0.50000000 0.50000000 1
F F2 1 0.49948388 0.00000000 0.50000000 1
N N3 1 0.49974998 0.50000000 0.00000000 1
O O4 1 0.00452852 0.50000000 0.50000000 1
| NiSbOFN | 1.32 | 1.295297 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_NiSbNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13300492
_cell_length_b 4.13300492
_cell_length_c 4.13300492
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiSbNOF
_chemical_formula_sum 'Ni1 Sb1 N1 O1 F1'
_cell_volume 70.59887276
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.00033567 1.0
Sb Sb1 1 0.50000000 0.50000000 0.50602277 1.0
N N2 1 0.50000000 0.00000000 0.49974998 1.0
O O3 1 0.50000000 0.50000000 0.00452852 1.0
F F4 1 0.00000000 0.50000000 0.49948388 1.0
| [
28,
51,
7,
8,
9
] | 5 | [
[
0.00033567,
0,
0
],
[
0.50602277,
0.5,
0.5
],
[
0.49974998,
0.5,
0
],
[
0.00452852,
0.5,
0.5
],
[
0.49948388,
0,
0.5
]
] | [
[
4.13300492,
0,
2.5307356230691317e-16
],
[
6.646378823076975e-16,
4.13300492,
2.5307356230691317e-16
],
[
0,
0,
4.13300492
]
] | [
true,
true,
true
] |
12,738 | # generated using pymatgen
data_AlAuO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85207445
_cell_length_b 3.85207445
_cell_length_c 3.85207445
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAuO2F
_chemical_formula_sum 'Al1 Au1 O2 F1'
_cell_volume 57.15892023
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00051996 0.00000000 0.00000000 1
Al Al1 1 0.50485775 0.50000000 0.50000000 1
F F2 1 0.49999705 0.00000000 0.50000000 1
O O3 1 0.50031862 0.50000000 0.00000000 1
O O4 1 0.00435747 0.50000000 0.50000000 1
| AuAlO2F | 0.94 | 0.948741 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_AlAuO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85207445
_cell_length_b 3.85207445
_cell_length_c 3.85207445
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAuO2F
_chemical_formula_sum 'Al1 Au1 O2 F1'
_cell_volume 57.15892032
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50485775 1.0
Au Au1 1 0.00000000 0.00000000 0.00051996 1.0
O O2 1 0.50000000 0.00000000 0.50031862 1.0
O O3 1 0.50000000 0.50000000 0.00435747 1.0
F F4 1 0.00000000 0.50000000 0.49999705 1.0
| [
13,
79,
8,
8,
9
] | 5 | [
[
0.50485775,
0.5,
0.5
],
[
0.00051996,
0,
0
],
[
0.50031862,
0.5,
0
],
[
0.00435747,
0.5,
0.5
],
[
0.49999705,
0,
0.5
]
] | [
[
3.85207445,
0,
2.3587153226349003e-16
],
[
6.194608171285672e-16,
3.85207445,
2.3587153226349003e-16
],
[
0,
0,
3.85207445
]
] | [
true,
true,
true
] |
4,269 | # generated using pymatgen
data_NaGeNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19386986
_cell_length_b 4.19386986
_cell_length_c 4.19386986
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaGeNOF
_chemical_formula_sum 'Na1 Ge1 N1 O1 F1'
_cell_volume 73.76406621
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19588821 0.00000000 0.00000000 1
Na Na1 1 0.58236089 0.50000000 0.50000000 1
F F2 1 0.47986058 0.00000000 0.50000000 1
N N3 1 0.14472087 0.50000000 0.00000000 1
O O4 1 0.07602495 0.50000000 0.50000000 1
| GeNaOFN | 1.52 | 1.467962 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_NaGeNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19386986
_cell_length_b 4.19386986
_cell_length_c 4.19386986
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaGeNOF
_chemical_formula_sum 'Na1 Ge1 N1 O1 F1'
_cell_volume 73.76406625
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58236089 1.0
Ge Ge1 1 0.00000000 0.00000000 0.19588821 1.0
N N2 1 0.50000000 0.00000000 0.14472087 1.0
O O3 1 0.50000000 0.50000000 0.07602495 1.0
F F4 1 0.00000000 0.50000000 0.47986058 1.0
| [
11,
32,
7,
8,
9
] | 5 | [
[
0.58236089,
0.5,
0.5
],
[
0.19588821,
0,
0
],
[
0.14472087,
0.5,
0
],
[
0.07602495,
0.5,
0.5
],
[
0.47986058,
0,
0.5
]
] | [
[
4.19386986,
0,
2.5680046500447794e-16
],
[
6.744257111662184e-16,
4.19386986,
2.5680046500447794e-16
],
[
0,
0,
4.19386986
]
] | [
true,
true,
true
] |
16,243 | # generated using pymatgen
data_CoGeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78114074
_cell_length_b 3.78114074
_cell_length_c 3.78114074
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoGeN3
_chemical_formula_sum 'Co1 Ge1 N3'
_cell_volume 54.05906502
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20342634 0.00000000 -0.00000000 1
Co Co1 1 0.53232850 0.50000000 0.50000000 1
N N2 1 0.39634133 0.00000000 0.50000000 1
N N3 1 0.39634133 0.50000000 -0.00000000 1
N N4 1 -0.02825143 0.50000000 0.50000000 1
| GeCoN3 | 1.22 | 1.207204 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CoGeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78114074
_cell_length_b 3.78114074
_cell_length_c 3.78114074
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoGeN3
_chemical_formula_sum 'Co1 Ge1 N3'
_cell_volume 54.05906481
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.50000000 0.53232850 1.0
Ge Ge1 1 0.00000000 0.00000000 0.20342634 1.0
N N2 1 0.00000000 0.50000000 0.39634133 1.0
N N3 1 0.50000000 0.00000000 0.39634133 1.0
N N4 1 0.50000000 0.50000000 0.97174857 1.0
| [
27,
32,
7,
7,
7
] | 5 | [
[
0.5323285,
0.5,
0.5
],
[
0.20342634,
0,
0
],
[
0.39634133,
0,
0.5
],
[
0.39634133,
0.5,
0
],
[
0.97174857,
0.5,
0.5
]
] | [
[
3.78114074,
0,
2.315280952183327e-16
],
[
6.080538065609077e-16,
3.78114074,
2.315280952183327e-16
],
[
0,
0,
3.78114074
]
] | [
true,
true,
true
] |
12,451 | # generated using pymatgen
data_TaNbO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17008292
_cell_length_b 4.17008292
_cell_length_c 4.17008292
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNbO2F
_chemical_formula_sum 'Ta1 Nb1 O2 F1'
_cell_volume 72.51603875
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.00004042 0.00000000 0.00000000 1
Nb Nb1 1 0.50503212 0.50000000 0.50000000 1
F F2 1 0.49963589 0.00000000 0.50000000 1
O O3 1 0.50025932 0.50000000 0.00000000 1
O O4 1 0.00495635 0.50000000 0.50000000 1
| TaNbO2F | 1.26 | 1.156501 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_TaNbO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17008292
_cell_length_b 4.17008292
_cell_length_c 4.17008292
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNbO2F
_chemical_formula_sum 'Ta1 Nb1 O2 F1'
_cell_volume 72.51603875
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99995958 1.0
Nb Nb1 1 0.50000000 0.50000000 0.50503212 1.0
O O2 1 0.50000000 0.00000000 0.50025932 1.0
O O3 1 0.50000000 0.50000000 0.00495635 1.0
F F4 1 0.00000000 0.50000000 0.49963589 1.0
| [
73,
41,
8,
8,
9
] | 5 | [
[
0.99995958,
0,
0
],
[
0.50503212,
0.5,
0.5
],
[
0.50025932,
0.5,
0
],
[
0.00495635,
0.5,
0.5
],
[
0.49963589,
0,
0.5
]
] | [
[
4.17008292,
0,
2.553439350078524e-16
],
[
6.706004794681684e-16,
4.17008292,
2.553439350078524e-16
],
[
0,
0,
4.17008292
]
] | [
true,
true,
true
] |
3,533 | # generated using pymatgen
data_NaZnNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36594578
_cell_length_b 4.36594578
_cell_length_c 4.36594578
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaZnNOF
_chemical_formula_sum 'Na1 Zn1 N1 O1 F1'
_cell_volume 83.22139944
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00016714 0.00000000 0.00000000 1
Na Na1 1 0.50550462 0.50000000 0.50000000 1
F F2 1 0.49994532 0.00000000 0.50000000 1
N N3 1 0.49945716 0.50000000 0.00000000 1
O O4 1 0.00491640 0.50000000 0.50000000 1
| ZnNaOFN | 2.32 | 2.166837 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_NaZnNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36594578
_cell_length_b 4.36594578
_cell_length_c 4.36594578
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaZnNOF
_chemical_formula_sum 'Na1 Zn1 N1 O1 F1'
_cell_volume 83.22139932
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50550462 1.0
Zn Zn1 1 0.00000000 0.00000000 0.00016714 1.0
N N2 1 0.50000000 0.00000000 0.49945716 1.0
O O3 1 0.50000000 0.50000000 0.00491640 1.0
F F4 1 0.00000000 0.50000000 0.49994532 1.0
| [
11,
30,
7,
8,
9
] | 5 | [
[
0.50550462,
0.5,
0.5
],
[
0.00016714,
0,
0
],
[
0.49945716,
0.5,
0
],
[
0.0049164,
0.5,
0.5
],
[
0.49994532,
0,
0.5
]
] | [
[
4.36594578,
0,
2.673370762363947e-16
],
[
7.020976296078128e-16,
4.36594578,
2.673370762363947e-16
],
[
0,
0,
4.36594578
]
] | [
true,
true,
true
] |
839 | # generated using pymatgen
data_BaSiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88564861
_cell_length_b 3.88564861
_cell_length_c 3.88564861
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSiNO2
_chemical_formula_sum 'Ba1 Si1 N1 O2'
_cell_volume 58.66655277
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00339835 0.00000000 0.00000000 1
Si Si1 1 0.51970949 0.50000000 0.50000000 1
N N2 1 0.49786989 0.00000000 0.50000000 1
O O3 1 0.49797781 0.50000000 -0.00000000 1
O O4 1 -0.01573674 0.50000000 0.50000000 1
| BaSiO2N | 0.6 | 0.609953 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_BaSiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88564861
_cell_length_b 3.88564861
_cell_length_c 3.88564861
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSiNO2
_chemical_formula_sum 'Ba1 Si1 N1 O2'
_cell_volume 58.66655288
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00339835 1.0
Si Si1 1 0.50000000 0.50000000 0.51970949 1.0
N N2 1 0.00000000 0.50000000 0.49786989 1.0
O O3 1 0.50000000 0.00000000 0.49797781 1.0
O O4 1 0.50000000 0.50000000 0.98426326 1.0
| [
56,
14,
7,
8,
8
] | 5 | [
[
0.00339835,
0,
0
],
[
0.51970949,
0.5,
0.5
],
[
0.49786989,
0,
0.5
],
[
0.49797781,
0.5,
0
],
[
0.98426326,
0.5,
0.5
]
] | [
[
3.88564861,
0,
2.379273566423931e-16
],
[
6.248599538425539e-16,
3.88564861,
2.379273566423931e-16
],
[
0,
0,
3.88564861
]
] | [
true,
true,
true
] |
3,603 | # generated using pymatgen
data_SbWNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14303240
_cell_length_b 4.14303240
_cell_length_c 4.14303240
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbWNOF
_chemical_formula_sum 'Sb1 W1 N1 O1 F1'
_cell_volume 71.11398084
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00005281 0.00000000 0.00000000 1
W W1 1 0.50443001 0.50000000 0.50000000 1
F F2 1 0.49940984 0.00000000 0.50000000 1
N N3 1 0.50140372 0.50000000 0.00000000 1
O O4 1 0.00495604 0.50000000 0.50000000 1
| SbWOFN | 0.84 | 0.841059 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_SbWNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14303240
_cell_length_b 4.14303240
_cell_length_c 4.14303240
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbWNOF
_chemical_formula_sum 'Sb1 W1 N1 O1 F1'
_cell_volume 71.11398060
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00005281 1.0
W W1 1 0.50000000 0.50000000 0.50443001 1.0
N N2 1 0.50000000 0.00000000 0.50140372 1.0
O O3 1 0.50000000 0.50000000 0.00495604 1.0
F F4 1 0.00000000 0.50000000 0.49940984 1.0
| [
51,
74,
7,
8,
9
] | 5 | [
[
0.00005281,
0,
0
],
[
0.50443001,
0.5,
0.5
],
[
0.50140372,
0.5,
0
],
[
0.00495604,
0.5,
0.5
],
[
0.49940984,
0,
0.5
]
] | [
[
4.1430324,
0,
2.5368756837118883e-16
],
[
6.662504240784154e-16,
4.1430324,
2.5368756837118883e-16
],
[
0,
0,
4.1430324
]
] | [
true,
true,
true
] |
12,513 | # generated using pymatgen
data_CoAsO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17829030
_cell_length_b 4.17829030
_cell_length_c 4.17829030
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAsO2F
_chemical_formula_sum 'Co1 As1 O2 F1'
_cell_volume 72.94505091
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21292947 0.00000000 0.00000000 1
As As1 1 0.52936898 0.50000000 0.50000000 1
F F2 1 0.40229613 0.00000000 0.50000000 1
O O3 1 0.40531062 0.50000000 0.00000000 1
O O4 1 -0.04930985 0.50000000 0.50000000 1
| CoAsO2F | 0.92 | 0.90693 | 0.2 | 0.2 | 25 | 25 | # generated using pymatgen
data_CoAsO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17829030
_cell_length_b 4.17829030
_cell_length_c 4.17829030
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAsO2F
_chemical_formula_sum 'Co1 As1 O2 F1'
_cell_volume 72.94505096
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21292947 1.0
As As1 1 0.50000000 0.50000000 0.52936898 1.0
O O2 1 0.50000000 0.00000000 0.40531062 1.0
O O3 1 0.50000000 0.50000000 0.95069015 1.0
F F4 1 0.00000000 0.50000000 0.40229613 1.0
| [
27,
33,
8,
8,
9
] | 5 | [
[
0.21292947,
0,
0
],
[
0.52936898,
0.5,
0.5
],
[
0.40531062,
0.5,
0
],
[
0.95069015,
0.5,
0.5
],
[
0.40229613,
0,
0.5
]
] | [
[
4.1782903,
0,
2.5584649209017167e-16
],
[
6.719203268354187e-16,
4.1782903,
2.5584649209017167e-16
],
[
0,
0,
4.1782903
]
] | [
true,
true,
true
] |
8,783 | # generated using pymatgen
data_CaWSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48236812
_cell_length_b 4.48236812
_cell_length_c 4.48236812
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaWSO2
_chemical_formula_sum 'Ca1 W1 S1 O2'
_cell_volume 90.05805487
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33249516 0.00000000 0.00000000 1
Ca Ca1 1 0.57540706 0.50000000 0.50000000 1
S S2 1 0.13077559 0.00000000 0.50000000 1
O O3 1 0.43078492 0.50000000 0.00000000 1
O O4 1 0.06234610 0.50000000 0.50000000 1
| WCaO2S | 1.44 | 1.278369 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CaWSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48236812
_cell_length_b 4.48236812
_cell_length_c 4.48236812
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaWSO2
_chemical_formula_sum 'Ca1 W1 S1 O2'
_cell_volume 90.05805473
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57540706 1.0
W W1 1 0.00000000 0.00000000 0.33249516 1.0
S S2 1 0.00000000 0.50000000 0.13077559 1.0
O O3 1 0.50000000 0.00000000 0.43078492 1.0
O O4 1 0.50000000 0.50000000 0.06234610 1.0
| [
20,
74,
16,
8,
8
] | 5 | [
[
0.57540706,
0.5,
0.5
],
[
0.33249516,
0,
0
],
[
0.13077559,
0,
0.5
],
[
0.43078492,
0.5,
0
],
[
0.0623461,
0.5,
0.5
]
] | [
[
4.48236812,
0,
2.7446588853790696e-16
],
[
7.208197697960484e-16,
4.48236812,
2.7446588853790696e-16
],
[
0,
0,
4.48236812
]
] | [
true,
true,
true
] |
16,931 | # generated using pymatgen
data_TiSbN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95879083
_cell_length_b 3.95879083
_cell_length_c 3.95879083
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSbN3
_chemical_formula_sum 'Ti1 Sb1 N3'
_cell_volume 62.04226825
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
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
| TiSbN3 | 1.78 | 1.77133 | 0 | 0 | 221 | 221 | # generated using pymatgen
data_TiSbN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95879083
_cell_length_b 3.95879083
_cell_length_c 3.95879083
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSbN3
_chemical_formula_sum 'Ti1 Sb1 N3'
_cell_volume 62.04226821
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb1 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
| [
22,
51,
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
]
] | [
[
3.95879083,
0,
2.4240602592266967e-16
],
[
6.36622119905517e-16,
3.95879083,
2.4240602592266967e-16
],
[
0,
0,
3.95879083
]
] | [
true,
true,
true
] |
15,920 | # generated using pymatgen
data_FeRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94454921
_cell_length_b 3.94454921
_cell_length_c 3.94454921
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeRhO3
_chemical_formula_sum 'Fe1 Rh1 O3'
_cell_volume 61.37508887
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31883485 -0.00000000 -0.00000000 1
Rh Rh1 1 0.49390299 0.50000000 0.50000000 1
O O2 1 0.38195986 0.00000000 0.50000000 1
O O3 1 0.38195986 0.50000000 0.00000000 1
O O4 1 -0.02304450 0.50000000 0.50000000 1
| FeRhO3 | 1.24 | 1.233761 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_FeRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94454921
_cell_length_b 3.94454921
_cell_length_c 3.94454921
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeRhO3
_chemical_formula_sum 'Fe1 Rh1 O3'
_cell_volume 61.37508906
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.31883485 1.0
Rh Rh1 1 0.50000000 0.50000000 0.49390299 1.0
O O2 1 0.00000000 0.50000000 0.38195986 1.0
O O3 1 0.50000000 0.00000000 0.38195986 1.0
O O4 1 0.50000000 0.50000000 0.97695550 1.0
| [
26,
45,
8,
8,
8
] | 5 | [
[
0.31883485,
0,
0
],
[
0.49390299,
0.5,
0.5
],
[
0.38195986,
0,
0.5
],
[
0.38195986,
0.5,
0
],
[
0.9769555,
0.5,
0.5
]
] | [
[
3.94454921,
0,
2.4153397820528605e-16
],
[
6.343318927365082e-16,
3.94454921,
2.4153397820528605e-16
],
[
0,
0,
3.94454921
]
] | [
true,
true,
true
] |
3,986 | # generated using pymatgen
data_NbTlNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25973393
_cell_length_b 4.25973393
_cell_length_c 4.25973393
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbTlNOF
_chemical_formula_sum 'Nb1 Tl1 N1 O1 F1'
_cell_volume 77.29429111
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01299848 0.00000000 0.00000000 1
Nb Nb1 1 0.53163334 0.50000000 0.50000000 1
F F2 1 0.49612010 0.00000000 0.50000000 1
N N3 1 0.48465179 0.50000000 0.00000000 1
O O4 1 -0.01768903 0.50000000 0.50000000 1
| TlNbOFN | 0.3 | 0.22875 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_NbTlNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25973393
_cell_length_b 4.25973393
_cell_length_c 4.25973393
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbTlNOF
_chemical_formula_sum 'Nb1 Tl1 N1 O1 F1'
_cell_volume 77.29429131
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.53163334 1.0
Tl Tl1 1 0.00000000 0.00000000 0.01299848 1.0
N N2 1 0.50000000 0.00000000 0.48465179 1.0
O O3 1 0.50000000 0.50000000 0.98231097 1.0
F F4 1 0.00000000 0.50000000 0.49612010 1.0
| [
41,
81,
7,
8,
9
] | 5 | [
[
0.53163334,
0.5,
0.5
],
[
0.01299848,
0,
0
],
[
0.48465179,
0.5,
0
],
[
0.98231097,
0.5,
0.5
],
[
0.4961201,
0,
0.5
]
] | [
[
4.25973393,
0,
2.608334761296938e-16
],
[
6.850174614429072e-16,
4.25973393,
2.608334761296938e-16
],
[
0,
0,
4.25973393
]
] | [
true,
true,
true
] |
3,428 | # generated using pymatgen
data_BaIrNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81288234
_cell_length_b 4.81288234
_cell_length_c 4.81288234
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaIrNOF
_chemical_formula_sum 'Ba1 Ir1 N1 O1 F1'
_cell_volume 111.48481930
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00018670 0.00000000 0.00000000 1
Ba Ba1 1 0.50530634 0.50000000 0.50000000 1
F F2 1 0.49962539 0.00000000 0.50000000 1
N N3 1 0.49997831 0.50000000 0.00000000 1
O O4 1 0.00470183 0.50000000 0.50000000 1
| IrBaOFN | 3.12 | 3.07399 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_BaIrNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81288234
_cell_length_b 4.81288234
_cell_length_c 4.81288234
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaIrNOF
_chemical_formula_sum 'Ba1 Ir1 N1 O1 F1'
_cell_volume 111.48481923
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50530634 1.0
Ir Ir1 1 0.00000000 0.00000000 0.00018670 1.0
N N2 1 0.50000000 0.00000000 0.49997831 1.0
O O3 1 0.50000000 0.50000000 0.00470183 1.0
F F4 1 0.00000000 0.50000000 0.49962539 1.0
| [
56,
77,
7,
8,
9
] | 5 | [
[
0.50530634,
0.5,
0.5
],
[
0.0001867,
0,
0
],
[
0.49997831,
0.5,
0
],
[
0.00470183,
0.5,
0.5
],
[
0.49962539,
0,
0.5
]
] | [
[
4.81288234,
0,
2.9470404761769114e-16
],
[
7.739705101182689e-16,
4.81288234,
2.9470404761769114e-16
],
[
0,
0,
4.81288234
]
] | [
true,
true,
true
] |
13,337 | # generated using pymatgen
data_AsOsO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25809503
_cell_length_b 4.25809503
_cell_length_c 4.25809503
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsOsO2F
_chemical_formula_sum 'As1 Os1 O2 F1'
_cell_volume 77.20511060
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18825217 0.00000000 0.00000000 1
As As1 1 0.53028083 0.50000000 0.50000000 1
F F2 1 0.54630913 0.00000000 0.50000000 1
O O3 1 0.34487140 0.50000000 0.00000000 1
O O4 1 -0.05202290 0.50000000 0.50000000 1
| OsAsO2F | 1.6 | 1.60649 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_AsOsO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25809503
_cell_length_b 4.25809503
_cell_length_c 4.25809503
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsOsO2F
_chemical_formula_sum 'As1 Os1 O2 F1'
_cell_volume 77.20511047
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.53028083 1.0
Os Os1 1 0.00000000 0.00000000 0.18825217 1.0
O O2 1 0.50000000 0.00000000 0.34487140 1.0
O O3 1 0.50000000 0.50000000 0.94797710 1.0
F F4 1 0.00000000 0.50000000 0.54630913 1.0
| [
33,
76,
8,
8,
9
] | 5 | [
[
0.53028083,
0.5,
0.5
],
[
0.18825217,
0,
0
],
[
0.3448714,
0.5,
0
],
[
0.9479771,
0.5,
0.5
],
[
0.54630913,
0,
0.5
]
] | [
[
4.25809503,
0,
2.6073312244773765e-16
],
[
6.847539062218516e-16,
4.25809503,
2.6073312244773765e-16
],
[
0,
0,
4.25809503
]
] | [
true,
true,
true
] |
12,675 | # generated using pymatgen
data_BeAsO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57705431
_cell_length_b 3.57705431
_cell_length_c 3.57705431
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeAsO2F
_chemical_formula_sum 'Be1 As1 O2 F1'
_cell_volume 45.76954591
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00364013 0.00000000 0.00000000 1
Be Be1 1 0.50189202 0.50000000 0.50000000 1
F F2 1 0.50046580 0.00000000 0.50000000 1
O O3 1 0.50175885 0.50000000 0.00000000 1
O O4 1 0.00232237 0.50000000 0.50000000 1
| AsBeO2F | 1.08 | 1.084131 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_BeAsO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57705431
_cell_length_b 3.57705431
_cell_length_c 3.57705431
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeAsO2F
_chemical_formula_sum 'Be1 As1 O2 F1'
_cell_volume 45.76954574
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50189202 1.0
As As1 1 0.00000000 0.00000000 0.00364013 1.0
O O2 1 0.50000000 0.00000000 0.50175885 1.0
O O3 1 0.50000000 0.50000000 0.00232237 1.0
F F4 1 0.00000000 0.50000000 0.50046580 1.0
| [
4,
33,
8,
8,
9
] | 5 | [
[
0.50189202,
0.5,
0.5
],
[
0.00364013,
0,
0
],
[
0.50175885,
0.5,
0
],
[
0.00232237,
0.5,
0.5
],
[
0.5004658,
0,
0.5
]
] | [
[
3.57705431,
0,
2.190314055558872e-16
],
[
5.752342055034432e-16,
3.57705431,
2.190314055558872e-16
],
[
0,
0,
3.57705431
]
] | [
true,
true,
true
] |
3,582 | # generated using pymatgen
data_HfReNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22125484
_cell_length_b 4.22125484
_cell_length_c 4.22125484
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfReNOF
_chemical_formula_sum 'Hf1 Re1 N1 O1 F1'
_cell_volume 75.21850827
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00049582 0.00000000 0.00000000 1
Hf Hf1 1 0.50741171 0.50000000 0.50000000 1
F F2 1 0.49955801 0.00000000 0.50000000 1
N N3 1 0.49838337 0.50000000 0.00000000 1
O O4 1 0.00427874 0.50000000 0.50000000 1
| ReHfOFN | 1.62 | 1.622339 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_HfReNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22125484
_cell_length_b 4.22125484
_cell_length_c 4.22125484
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfReNOF
_chemical_formula_sum 'Hf1 Re1 N1 O1 F1'
_cell_volume 75.21850801
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50741171 1.0
Re Re1 1 0.00000000 0.00000000 0.00049582 1.0
N N2 1 0.50000000 0.00000000 0.49838337 1.0
O O3 1 0.50000000 0.50000000 0.00427874 1.0
F F4 1 0.00000000 0.50000000 0.49955801 1.0
| [
72,
75,
7,
8,
9
] | 5 | [
[
0.50741171,
0.5,
0.5
],
[
0.00049582,
0,
0
],
[
0.49838337,
0.5,
0
],
[
0.00427874,
0.5,
0.5
],
[
0.49955801,
0,
0.5
]
] | [
[
4.22125484,
0,
2.5847731140956364e-16
],
[
6.788295518261126e-16,
4.22125484,
2.5847731140956364e-16
],
[
0,
0,
4.22125484
]
] | [
true,
true,
true
] |
16,419 | # generated using pymatgen
data_CaOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93694553
_cell_length_b 3.93694553
_cell_length_c 3.93694553
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaOsN3
_chemical_formula_sum 'Ca1 Os1 N3'
_cell_volume 61.02084519
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00892799 -0.00000000 -0.00000000 1
Os Os1 1 0.50267020 0.50000000 0.50000000 1
N N2 1 0.49961581 -0.00000000 0.50000000 1
N N3 1 0.49961581 0.50000000 -0.00000000 1
N N4 1 0.00034267 0.50000000 0.50000000 1
| CaOsN3 | 1.12 | 0.553714 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CaOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93694553
_cell_length_b 3.93694553
_cell_length_c 3.93694553
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaOsN3
_chemical_formula_sum 'Ca1 Os1 N3'
_cell_volume 61.02084514
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00892799 1.0
Os Os1 1 0.50000000 0.50000000 0.50267020 1.0
N N2 1 0.00000000 0.50000000 0.49961581 1.0
N N3 1 0.50000000 0.00000000 0.49961581 1.0
N N4 1 0.50000000 0.50000000 0.00034267 1.0
| [
20,
76,
7,
7,
7
] | 5 | [
[
0.00892799,
0,
0
],
[
0.5026702,
0.5,
0.5
],
[
0.49961581,
0,
0.5
],
[
0.49961581,
0.5,
0
],
[
0.00034267,
0.5,
0.5
]
] | [
[
3.93694553,
0,
2.41068387086599e-16
],
[
6.33109127733619e-16,
3.93694553,
2.41068387086599e-16
],
[
0,
0,
3.93694553
]
] | [
true,
true,
true
] |
16,167 | # generated using pymatgen
data_CrSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10295242
_cell_length_b 4.10295242
_cell_length_c 4.10295242
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrSnO3
_chemical_formula_sum 'Cr1 Sn1 O3'
_cell_volume 69.06999786
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12214399 0.00000000 -0.00000000 1
Sn Sn1 1 0.38977070 0.50000000 0.50000000 1
O O2 1 0.27309445 0.00000000 0.50000000 1
O O3 1 0.27309445 0.50000000 -0.00000000 1
O O4 1 -0.13381618 0.50000000 0.50000000 1
| CrSnO3 | 0.4 | 0.400446 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CrSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10295242
_cell_length_b 4.10295242
_cell_length_c 4.10295242
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrSnO3
_chemical_formula_sum 'Cr1 Sn1 O3'
_cell_volume 69.06999778
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12214399 1.0
Sn Sn1 1 0.50000000 0.50000000 0.38977070 1.0
O O2 1 0.00000000 0.50000000 0.27309445 1.0
O O3 1 0.50000000 0.00000000 0.27309445 1.0
O O4 1 0.50000000 0.50000000 0.86618382 1.0
| [
24,
50,
8,
8,
8
] | 5 | [
[
0.12214399,
0,
0
],
[
0.3897707,
0.5,
0.5
],
[
0.27309445,
0,
0.5
],
[
0.27309445,
0.5,
0
],
[
0.86618382,
0.5,
0.5
]
] | [
[
4.10295242,
0,
2.5123337741034436e-16
],
[
6.598050717147568e-16,
4.10295242,
2.5123337741034436e-16
],
[
0,
0,
4.10295242
]
] | [
true,
true,
true
] |
13,314 | # generated using pymatgen
data_NbNiO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91510947
_cell_length_b 3.91510947
_cell_length_c 3.91510947
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbNiO2F
_chemical_formula_sum 'Nb1 Ni1 O2 F1'
_cell_volume 60.01111954
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.10229484 0.00000000 0.00000000 1
Ni Ni1 1 0.53655439 0.50000000 0.50000000 1
F F2 1 0.49352382 0.00000000 0.50000000 1
O O3 1 0.62176941 0.50000000 0.00000000 1
O O4 1 0.04214349 0.50000000 0.50000000 1
| NbNiO2F | 1.06 | 1.03795 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_NbNiO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91510947
_cell_length_b 3.91510947
_cell_length_c 3.91510947
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbNiO2F
_chemical_formula_sum 'Nb1 Ni1 O2 F1'
_cell_volume 60.01111963
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89770516 1.0
Ni Ni1 1 0.50000000 0.50000000 0.53655439 1.0
O O2 1 0.50000000 0.00000000 0.62176941 1.0
O O3 1 0.50000000 0.50000000 0.04214349 1.0
F F4 1 0.00000000 0.50000000 0.49352382 1.0
| [
41,
28,
8,
8,
9
] | 5 | [
[
0.89770516,
0,
0
],
[
0.53655439,
0.5,
0.5
],
[
0.62176941,
0.5,
0
],
[
0.04214349,
0.5,
0.5
],
[
0.49352382,
0,
0.5
]
] | [
[
3.91510947,
0,
2.397313140373495e-16
],
[
6.295976214670491e-16,
3.91510947,
2.397313140373495e-16
],
[
0,
0,
3.91510947
]
] | [
true,
true,
true
] |
5,480 | # generated using pymatgen
data_MnAsN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83951442
_cell_length_b 3.83951442
_cell_length_c 3.83951442
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAsN2O
_chemical_formula_sum 'Mn1 As1 N2 O1'
_cell_volume 56.60162615
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.17088283 -0.00000000 0.00000000 1
As As1 1 0.48505141 0.50000000 0.50000000 1
N N2 1 0.36975451 0.00000000 0.50000000 1
N N3 1 0.36975451 0.50000000 0.00000000 1
O O4 1 -0.05643017 0.50000000 0.50000000 1
| MnAsON2 | 1.06 | 0.913808 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_MnAsN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83951442
_cell_length_b 3.83951442
_cell_length_c 3.83951442
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAsN2O
_chemical_formula_sum 'Mn1 As1 N2 O1'
_cell_volume 56.60162621
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.17088283 1.0
As As1 1 0.50000000 0.50000000 0.48505141 1.0
N N2 1 0.00000000 0.50000000 0.36975451 1.0
N N3 1 0.50000000 0.00000000 0.36975451 1.0
O O4 1 0.50000000 0.50000000 0.94356983 1.0
| [
25,
33,
7,
7,
8
] | 5 | [
[
0.17088283,
0,
0
],
[
0.48505141,
0.5,
0.5
],
[
0.36975451,
0,
0.5
],
[
0.36975451,
0.5,
0
],
[
0.9435698299999999,
0.5,
0.5
]
] | [
[
3.83951442,
0,
2.351024522366553e-16
],
[
6.174410102562054e-16,
3.83951442,
2.351024522366553e-16
],
[
0,
0,
3.83951442
]
] | [
true,
true,
true
] |
8,443 | # generated using pymatgen
data_MoPbSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63723439
_cell_length_b 4.63723439
_cell_length_c 4.63723439
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoPbSO2
_chemical_formula_sum 'Mo1 Pb1 S1 O2'
_cell_volume 99.71882285
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.41746704 0.00000000 0.00000000 1
Pb Pb1 1 0.66819373 0.50000000 0.50000000 1
S S2 1 0.22287999 0.00000000 0.50000000 1
O O3 1 0.52577293 0.50000000 0.00000000 1
O O4 1 0.15666983 0.50000000 0.50000000 1
| MoPbO2S | 1.3 | 1.290459 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_MoPbSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63723439
_cell_length_b 4.63723439
_cell_length_c 4.63723439
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoPbSO2
_chemical_formula_sum 'Mo1 Pb1 S1 O2'
_cell_volume 99.71882302
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.41746704 1.0
Pb Pb1 1 0.50000000 0.50000000 0.66819373 1.0
S S2 1 0.00000000 0.50000000 0.22287999 1.0
O O3 1 0.50000000 0.00000000 0.52577293 1.0
O O4 1 0.50000000 0.50000000 0.15666983 1.0
| [
42,
82,
16,
8,
8
] | 5 | [
[
0.41746704,
0,
0
],
[
0.66819373,
0.5,
0.5
],
[
0.22287999,
0,
0.5
],
[
0.52577293,
0.5,
0
],
[
0.15666983,
0.5,
0.5
]
] | [
[
4.63723439,
0,
2.8394871263047645e-16
],
[
7.45724165441842e-16,
4.63723439,
2.8394871263047645e-16
],
[
0,
0,
4.63723439
]
] | [
true,
true,
true
] |
2,265 | # generated using pymatgen
data_CrCdNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79402348
_cell_length_b 3.79402348
_cell_length_c 3.79402348
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCdNO2
_chemical_formula_sum 'Cr1 Cd1 N1 O2'
_cell_volume 54.61350434
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00068382 -0.00000000 0.00000000 1
Cr Cr1 1 0.50797267 0.50000000 0.50000000 1
N N2 1 0.49913170 -0.00000000 0.50000000 1
O O3 1 0.51559016 0.50000000 0.00000000 1
O O4 1 0.00704176 0.50000000 0.50000000 1
| CdCrO2N | 0.62 | 0.615224 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CrCdNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79402348
_cell_length_b 3.79402348
_cell_length_c 3.79402348
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCdNO2
_chemical_formula_sum 'Cr1 Cd1 N1 O2'
_cell_volume 54.61350413
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50797267 1.0
Cd Cd1 1 0.00000000 0.00000000 0.00068382 1.0
N N2 1 0.00000000 0.50000000 0.49913170 1.0
O O3 1 0.50000000 0.00000000 0.51559016 1.0
O O4 1 0.50000000 0.50000000 0.00704176 1.0
| [
24,
48,
7,
8,
8
] | 5 | [
[
0.50797267,
0.5,
0.5
],
[
0.00068382,
0,
0
],
[
0.4991317,
0,
0.5
],
[
0.51559016,
0.5,
0
],
[
0.00704176,
0.5,
0.5
]
] | [
[
3.79402348,
0,
2.323169355335951e-16
],
[
6.101255091592973e-16,
3.79402348,
2.323169355335951e-16
],
[
0,
0,
3.79402348
]
] | [
true,
true,
true
] |
17,297 | # generated using pymatgen
data_LiPdN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61763723
_cell_length_b 3.61763723
_cell_length_c 3.61763723
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPdN3
_chemical_formula_sum 'Li1 Pd1 N3'
_cell_volume 47.34510049
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.00018827 0.00000000 -0.00000000 1
Li Li1 1 0.50545934 0.50000000 0.50000000 1
N N2 1 0.49955589 0.00000000 0.50000000 1
N N3 1 0.49955589 0.50000000 0.00000000 1
N N4 1 0.00500394 0.50000000 0.50000000 1
| PdLiN3 | 3 | 2.438961 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_LiPdN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61763723
_cell_length_b 3.61763723
_cell_length_c 3.61763723
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPdN3
_chemical_formula_sum 'Li1 Pd1 N3'
_cell_volume 47.34510057
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50545934 1.0
Pd Pd1 1 0.00000000 0.00000000 0.00018827 1.0
N N2 1 0.00000000 0.50000000 0.49955589 1.0
N N3 1 0.50000000 0.00000000 0.49955589 1.0
N N4 1 0.50000000 0.50000000 0.00500394 1.0
| [
3,
46,
7,
7,
7
] | 5 | [
[
0.50545934,
0.5,
0.5
],
[
0.00018827,
0,
0
],
[
0.49955589,
0,
0.5
],
[
0.49955589,
0.5,
0
],
[
0.00500394,
0.5,
0.5
]
] | [
[
3.61763723,
0,
2.2151639270978987e-16
],
[
5.817604367876447e-16,
3.61763723,
2.2151639270978987e-16
],
[
0,
0,
3.61763723
]
] | [
true,
true,
true
] |
4,666 | # generated using pymatgen
data_NaCoNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15570100
_cell_length_b 4.15570100
_cell_length_c 4.15570100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCoNOF
_chemical_formula_sum 'Na1 Co1 N1 O1 F1'
_cell_volume 71.76833602
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00010880 0.00000000 0.00000000 1
Na Na1 1 0.50536978 0.50000000 0.50000000 1
F F2 1 0.49988690 0.00000000 0.50000000 1
N N3 1 0.49943071 0.50000000 0.00000000 1
O O4 1 0.00518335 0.50000000 0.50000000 1
| CoNaOFN | 3 | 2.981956 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_NaCoNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15570100
_cell_length_b 4.15570100
_cell_length_c 4.15570100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCoNOF
_chemical_formula_sum 'Na1 Co1 N1 O1 F1'
_cell_volume 71.76833625
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50536978 1.0
Co Co1 1 0.00000000 0.00000000 0.00010880 1.0
N N2 1 0.50000000 0.00000000 0.49943071 1.0
O O3 1 0.50000000 0.50000000 0.00518335 1.0
F F4 1 0.00000000 0.50000000 0.49988690 1.0
| [
11,
27,
7,
8,
9
] | 5 | [
[
0.50536978,
0.5,
0.5
],
[
0.0001088,
0,
0
],
[
0.49943071,
0.5,
0
],
[
0.00518335,
0.5,
0.5
],
[
0.4998869,
0,
0.5
]
] | [
[
4.155701,
0,
2.5446329639317273e-16
],
[
6.682876903383847e-16,
4.155701,
2.5446329639317273e-16
],
[
0,
0,
4.155701
]
] | [
true,
true,
true
] |
10,572 | # generated using pymatgen
data_CaVSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43308094
_cell_length_b 4.43308094
_cell_length_c 4.43308094
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaVSO2
_chemical_formula_sum 'Ca1 V1 S1 O2'
_cell_volume 87.11982237
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 -0.06365493 0.00000000 0.00000000 1
Ca Ca1 1 0.66242108 0.50000000 0.50000000 1
S S2 1 0.06267846 0.00000000 0.50000000 1
O O3 1 0.79515903 0.50000000 0.00000000 1
O O4 1 0.16879402 0.50000000 0.50000000 1
| VCaO2S | 1.12 | 0.969801 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CaVSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43308094
_cell_length_b 4.43308094
_cell_length_c 4.43308094
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaVSO2
_chemical_formula_sum 'Ca1 V1 S1 O2'
_cell_volume 87.11982260
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66242108 1.0
V V1 1 0.00000000 0.00000000 0.93634507 1.0
S S2 1 0.00000000 0.50000000 0.06267846 1.0
O O3 1 0.50000000 0.00000000 0.79515903 1.0
O O4 1 0.50000000 0.50000000 0.16879402 1.0
| [
20,
23,
16,
8,
8
] | 5 | [
[
0.66242108,
0.5,
0.5
],
[
0.93634507,
0,
0
],
[
0.06267846,
0,
0.5
],
[
0.79515903,
0.5,
0
],
[
0.16879402,
0.5,
0.5
]
] | [
[
4.43308094,
0,
2.71447919176607e-16
],
[
7.128937867463793e-16,
4.43308094,
2.71447919176607e-16
],
[
0,
0,
4.43308094
]
] | [
true,
true,
true
] |
2,141 | # generated using pymatgen
data_CuSnNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92234174
_cell_length_b 3.92234174
_cell_length_c 3.92234174
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSnNO2
_chemical_formula_sum 'Cu1 Sn1 N1 O2'
_cell_volume 60.34430472
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.16141502 -0.00000000 -0.00000000 1
Cu Cu1 1 0.52117140 0.50000000 0.50000000 1
N N2 1 0.43460334 -0.00000000 0.50000000 1
O O3 1 0.46492846 0.50000000 0.00000000 1
O O4 1 0.00920334 0.50000000 0.50000000 1
| SnCuO2N | 1.24 | 1.248943 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CuSnNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92234174
_cell_length_b 3.92234174
_cell_length_c 3.92234174
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSnNO2
_chemical_formula_sum 'Cu1 Sn1 N1 O2'
_cell_volume 60.34430484
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.50000000 0.52117140 1.0
Sn Sn1 1 0.00000000 0.00000000 0.16141502 1.0
N N2 1 0.00000000 0.50000000 0.43460334 1.0
O O3 1 0.50000000 0.00000000 0.46492846 1.0
O O4 1 0.50000000 0.50000000 0.00920334 1.0
| [
29,
50,
7,
8,
8
] | 5 | [
[
0.5211714,
0.5,
0.5
],
[
0.16141502,
0,
0
],
[
0.43460334,
0,
0.5
],
[
0.46492846,
0.5,
0
],
[
0.00920334,
0.5,
0.5
]
] | [
[
3.92234174,
0,
2.40174162852653e-16
],
[
6.307606591866068e-16,
3.92234174,
2.40174162852653e-16
],
[
0,
0,
3.92234174
]
] | [
true,
true,
true
] |
9,430 | # generated using pymatgen
data_GaSnSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34607739
_cell_length_b 4.34607739
_cell_length_c 4.34607739
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaSnSO2
_chemical_formula_sum 'Ga1 Sn1 S1 O2'
_cell_volume 82.09039902
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.02543218 -0.00000000 0.00000000 1
Ga Ga1 1 0.57113878 0.50000000 0.50000000 1
S S2 1 0.39132310 -0.00000000 0.50000000 1
O O3 1 0.51825236 0.50000000 -0.00000000 1
O O4 1 0.01039329 0.50000000 0.50000000 1
| SnGaO2S | 0.78 | 0.779848 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_GaSnSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34607739
_cell_length_b 4.34607739
_cell_length_c 4.34607739
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaSnSO2
_chemical_formula_sum 'Ga1 Sn1 S1 O2'
_cell_volume 82.09039898
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.50000000 0.57113878 1.0
Sn Sn1 1 0.00000000 0.00000000 0.02543218 1.0
S S2 1 0.00000000 0.50000000 0.39132310 1.0
O O3 1 0.50000000 0.00000000 0.51825236 1.0
O O4 1 0.50000000 0.50000000 0.01039329 1.0
| [
31,
50,
16,
8,
8
] | 5 | [
[
0.57113878,
0.5,
0.5
],
[
0.02543218,
0,
0
],
[
0.3913231,
0,
0.5
],
[
0.51825236,
0.5,
0
],
[
0.01039329,
0.5,
0.5
]
] | [
[
4.34607739,
0,
2.6612048822550915e-16
],
[
6.98902548810652e-16,
4.34607739,
2.6612048822550915e-16
],
[
0,
0,
4.34607739
]
] | [
true,
true,
true
] |
11,893 | # generated using pymatgen
data_BaZnO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19619478
_cell_length_b 4.19619478
_cell_length_c 4.19619478
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZnO2F
_chemical_formula_sum 'Ba1 Zn1 O2 F1'
_cell_volume 73.88681038
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00155279 0.00000000 0.00000000 1
Zn Zn1 1 0.50408632 0.50000000 0.50000000 1
F F2 1 0.49972842 0.00000000 0.50000000 1
O O3 1 0.50059725 0.50000000 0.00000000 1
O O4 1 0.00400497 0.50000000 0.50000000 1
| BaZnO2F | 0.56 | 0.430029 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_BaZnO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19619478
_cell_length_b 4.19619478
_cell_length_c 4.19619478
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZnO2F
_chemical_formula_sum 'Ba1 Zn1 O2 F1'
_cell_volume 73.88681015
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00155279 1.0
Zn Zn1 1 0.50000000 0.50000000 0.50408632 1.0
O O2 1 0.50000000 0.00000000 0.50059725 1.0
O O3 1 0.50000000 0.50000000 0.00400497 1.0
F F4 1 0.00000000 0.50000000 0.49972842 1.0
| [
56,
30,
8,
8,
9
] | 5 | [
[
0.00155279,
0,
0
],
[
0.50408632,
0.5,
0.5
],
[
0.50059725,
0.5,
0
],
[
0.00400497,
0.5,
0.5
],
[
0.49972842,
0,
0.5
]
] | [
[
4.19619478,
0,
2.569428252962916e-16
],
[
6.74799586817287e-16,
4.19619478,
2.569428252962916e-16
],
[
0,
0,
4.19619478
]
] | [
true,
true,
true
] |
12,539 | # generated using pymatgen
data_HgRuO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10722740
_cell_length_b 4.10722740
_cell_length_c 4.10722740
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgRuO2F
_chemical_formula_sum 'Hg1 Ru1 O2 F1'
_cell_volume 69.28612041
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00212548 0.00000000 0.00000000 1
Ru Ru1 1 0.50347514 0.50000000 0.50000000 1
F F2 1 0.49842288 0.00000000 0.50000000 1
O O3 1 0.49916399 0.50000000 0.00000000 1
O O4 1 0.00407211 0.50000000 0.50000000 1
| HgRuO2F | 0.92 | 0.912617 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_HgRuO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10722740
_cell_length_b 4.10722740
_cell_length_c 4.10722740
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgRuO2F
_chemical_formula_sum 'Hg1 Ru1 O2 F1'
_cell_volume 69.28612065
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00212548 1.0
Ru Ru1 1 0.50000000 0.50000000 0.50347514 1.0
O O2 1 0.50000000 0.00000000 0.49916399 1.0
O O3 1 0.50000000 0.50000000 0.00407211 1.0
F F4 1 0.00000000 0.50000000 0.49842288 1.0
| [
80,
44,
8,
8,
9
] | 5 | [
[
0.00212548,
0,
0
],
[
0.50347514,
0.5,
0.5
],
[
0.49916399,
0.5,
0
],
[
0.00407211,
0.5,
0.5
],
[
0.49842288,
0,
0.5
]
] | [
[
4.1072274,
0,
2.514951444390153e-16
],
[
6.604925409312483e-16,
4.1072274,
2.514951444390153e-16
],
[
0,
0,
4.1072274
]
] | [
true,
true,
true
] |
7,890 | # generated using pymatgen
data_RbTlN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59513151
_cell_length_b 4.59513151
_cell_length_c 4.59513151
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTlN2O
_chemical_formula_sum 'Rb1 Tl1 N2 O1'
_cell_volume 97.02727503
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00052965 -0.00000000 0.00000000 1
Tl Tl1 1 0.50588054 0.50000000 0.50000000 1
N N2 1 0.49963461 0.00000000 0.50000000 1
N N3 1 0.49963461 0.50000000 0.00000000 1
O O4 1 0.00479638 0.50000000 0.50000000 1
| RbTlON2 | 2.38 | 1.687022 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_RbTlN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59513151
_cell_length_b 4.59513151
_cell_length_c 4.59513151
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTlN2O
_chemical_formula_sum 'Rb1 Tl1 N2 O1'
_cell_volume 97.02727523
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00052965 1.0
Tl Tl1 1 0.50000000 0.50000000 0.50588054 1.0
N N2 1 0.00000000 0.50000000 0.49963461 1.0
N N3 1 0.50000000 0.00000000 0.49963461 1.0
O O4 1 0.50000000 0.50000000 0.00479638 1.0
| [
37,
81,
7,
7,
8
] | 5 | [
[
0.00052965,
0,
0
],
[
0.50588054,
0.5,
0.5
],
[
0.49963461,
0,
0.5
],
[
0.49963461,
0.5,
0
],
[
0.00479638,
0.5,
0.5
]
] | [
[
4.59513151,
0,
2.8137065476913217e-16
],
[
7.389535059473803e-16,
4.59513151,
2.8137065476913217e-16
],
[
0,
0,
4.59513151
]
] | [
true,
true,
true
] |
14,804 | # generated using pymatgen
data_CdRuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14180983
_cell_length_b 4.14180983
_cell_length_c 4.14180983
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdRuO3
_chemical_formula_sum 'Cd1 Ru1 O3'
_cell_volume 71.05104399
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru0 1 0.00037718 -0.00000000 0.00000000 1
Cd Cd1 1 0.50485034 0.50000000 0.50000000 1
O O2 1 0.50010686 0.00000000 0.50000000 1
O O3 1 0.50010686 0.50000000 0.00000000 1
O O4 1 0.00473978 0.50000000 0.50000000 1
| RuCdO3 | 2.14 | 2.142644 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CdRuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14180983
_cell_length_b 4.14180983
_cell_length_c 4.14180983
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdRuO3
_chemical_formula_sum 'Cd1 Ru1 O3'
_cell_volume 71.05104397
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50485034 1.0
Ru Ru1 1 0.00000000 0.00000000 0.00037718 1.0
O O2 1 0.00000000 0.50000000 0.50010686 1.0
O O3 1 0.50000000 0.00000000 0.50010686 1.0
O O4 1 0.50000000 0.50000000 0.00473978 1.0
| [
48,
44,
8,
8,
8
] | 5 | [
[
0.50485034,
0.5,
0.5
],
[
0.00037718,
0,
0
],
[
0.50010686,
0,
0.5
],
[
0.50010686,
0.5,
0
],
[
0.00473978,
0.5,
0.5
]
] | [
[
4.14180983,
0,
2.5361270754932713e-16
],
[
6.660538198276338e-16,
4.14180983,
2.5361270754932713e-16
],
[
0,
0,
4.14180983
]
] | [
true,
true,
true
] |
14,851 | # generated using pymatgen
data_RbPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38395670
_cell_length_b 4.38395670
_cell_length_c 4.38395670
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPdO3
_chemical_formula_sum 'Rb1 Pd1 O3'
_cell_volume 84.25559865
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.00039509 -0.00000000 0.00000000 1
Rb Rb1 1 0.50517351 0.50000000 0.50000000 1
O O2 1 0.50034141 -0.00000000 0.50000000 1
O O3 1 0.50034141 0.50000000 0.00000000 1
O O4 1 0.00439492 0.50000000 0.50000000 1
| PdRbO3 | 2.94 | 2.947619 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_RbPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38395670
_cell_length_b 4.38395670
_cell_length_c 4.38395670
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPdO3
_chemical_formula_sum 'Rb1 Pd1 O3'
_cell_volume 84.25559852
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50517351 1.0
Pd Pd1 1 0.00000000 0.00000000 0.00039509 1.0
O O2 1 0.00000000 0.50000000 0.50034141 1.0
O O3 1 0.50000000 0.00000000 0.50034141 1.0
O O4 1 0.50000000 0.50000000 0.00439492 1.0
| [
37,
46,
8,
8,
8
] | 5 | [
[
0.50517351,
0.5,
0.5
],
[
0.00039509,
0,
0
],
[
0.50034141,
0,
0.5
],
[
0.50034141,
0.5,
0
],
[
0.00439492,
0.5,
0.5
]
] | [
[
4.3839567,
0,
2.6843992701277963e-16
],
[
7.049940064471643e-16,
4.3839567,
2.6843992701277963e-16
],
[
0,
0,
4.3839567
]
] | [
true,
true,
true
] |
1,785 | # generated using pymatgen
data_LaCdNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54786177
_cell_length_b 4.54786177
_cell_length_c 4.54786177
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCdNO2
_chemical_formula_sum 'La1 Cd1 N1 O2'
_cell_volume 94.06363738
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14606569 0.00000000 -0.00000000 1
La La1 1 0.51678443 0.50000000 0.50000000 1
N N2 1 0.04498106 -0.00000000 0.50000000 1
O O3 1 0.40124233 0.50000000 -0.00000000 1
O O4 1 0.00862277 0.50000000 0.50000000 1
| CdLaO2N | 1.18 | 1.182852 | 0.3 | 0.2 | 25 | 25 | # generated using pymatgen
data_LaCdNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54786177
_cell_length_b 4.54786177
_cell_length_c 4.54786177
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCdNO2
_chemical_formula_sum 'La1 Cd1 N1 O2'
_cell_volume 94.06363728
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51678443 1.0
Cd Cd1 1 0.00000000 0.00000000 0.14606569 1.0
N N2 1 0.00000000 0.50000000 0.04498106 1.0
O O3 1 0.50000000 0.00000000 0.40124233 1.0
O O4 1 0.50000000 0.50000000 0.00862277 1.0
| [
57,
48,
7,
8,
8
] | 5 | [
[
0.51678443,
0.5,
0.5
],
[
0.14606569,
0,
0
],
[
0.04498106,
0,
0.5
],
[
0.40124233,
0.5,
0
],
[
0.00862277,
0.5,
0.5
]
] | [
[
4.54786177,
0,
2.784762179797558e-16
],
[
7.313519519935477e-16,
4.54786177,
2.784762179797558e-16
],
[
0,
0,
4.54786177
]
] | [
true,
true,
true
] |
15,475 | # generated using pymatgen
data_NaNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04721035
_cell_length_b 4.04721035
_cell_length_c 4.04721035
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNiO3
_chemical_formula_sum 'Na1 Ni1 O3'
_cell_volume 66.29294764
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21483842 -0.00000000 -0.00000000 1
Na Na1 1 0.64767969 0.50000000 0.50000000 1
O O2 1 0.20612762 0.00000000 0.50000000 1
O O3 1 0.20612762 0.50000000 -0.00000000 1
O O4 1 0.14768231 0.50000000 0.50000000 1
| NiNaO3 | 1.5 | 1.49817 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_NaNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04721035
_cell_length_b 4.04721035
_cell_length_c 4.04721035
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNiO3
_chemical_formula_sum 'Na1 Ni1 O3'
_cell_volume 66.29294783
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64767969 1.0
Ni Ni1 1 0.00000000 0.00000000 0.21483842 1.0
O O2 1 0.00000000 0.50000000 0.20612762 1.0
O O3 1 0.50000000 0.00000000 0.20612762 1.0
O O4 1 0.50000000 0.50000000 0.14768231 1.0
| [
11,
28,
8,
8,
8
] | 5 | [
[
0.64767969,
0.5,
0.5
],
[
0.21483842,
0,
0
],
[
0.20612762,
0,
0.5
],
[
0.20612762,
0.5,
0
],
[
0.14768231,
0.5,
0.5
]
] | [
[
4.04721035,
0,
2.4782016003017696e-16
],
[
6.508410631840707e-16,
4.04721035,
2.4782016003017696e-16
],
[
0,
0,
4.04721035
]
] | [
true,
true,
true
] |
85 | # generated using pymatgen
data_MoAuNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00430688
_cell_length_b 4.00430688
_cell_length_c 4.00430688
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoAuNO2
_chemical_formula_sum 'Mo1 Au1 N1 O2'
_cell_volume 64.20695306
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08429148 -0.00000000 0.00000000 1
Mo Mo1 1 0.49709210 0.50000000 0.50000000 1
N N2 1 0.36852882 -0.00000000 0.50000000 1
O O3 1 0.52338690 0.50000000 -0.00000000 1
O O4 1 -0.04899233 0.50000000 0.50000000 1
| AuMoO2N | 0.9 | 0.899282 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_MoAuNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00430688
_cell_length_b 4.00430688
_cell_length_c 4.00430688
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoAuNO2
_chemical_formula_sum 'Mo1 Au1 N1 O2'
_cell_volume 64.20695291
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.50000000 0.50000000 0.49709210 1.0
Au Au1 1 0.00000000 0.00000000 0.08429148 1.0
N N2 1 0.00000000 0.50000000 0.36852882 1.0
O O3 1 0.50000000 0.00000000 0.52338690 1.0
O O4 1 0.50000000 0.50000000 0.95100767 1.0
| [
42,
79,
7,
8,
8
] | 5 | [
[
0.4970921,
0.5,
0.5
],
[
0.08429148,
0,
0
],
[
0.36852882,
0,
0.5
],
[
0.5233869,
0.5,
0
],
[
0.95100767,
0.5,
0.5
]
] | [
[
4.00430688,
0,
2.451930801697862e-16
],
[
6.439416589983985e-16,
4.00430688,
2.451930801697862e-16
],
[
0,
0,
4.00430688
]
] | [
true,
true,
true
] |
12,373 | # generated using pymatgen
data_NiRuO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93638146
_cell_length_b 3.93638146
_cell_length_c 3.93638146
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiRuO2F
_chemical_formula_sum 'Ni1 Ru1 O2 F1'
_cell_volume 60.99462044
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00042595 0.00000000 0.00000000 1
Ru Ru1 1 0.50565626 0.50000000 0.50000000 1
F F2 1 0.49945557 0.00000000 0.50000000 1
O O3 1 0.49974832 0.50000000 0.00000000 1
O O4 1 0.00483221 0.50000000 0.50000000 1
| NiRuO2F | 1.36 | 1.3467 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_NiRuO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93638146
_cell_length_b 3.93638146
_cell_length_c 3.93638146
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiRuO2F
_chemical_formula_sum 'Ni1 Ru1 O2 F1'
_cell_volume 60.99462042
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.00042595 1.0
Ru Ru1 1 0.50000000 0.50000000 0.50565626 1.0
O O2 1 0.50000000 0.00000000 0.49974832 1.0
O O3 1 0.50000000 0.50000000 0.00483221 1.0
F F4 1 0.00000000 0.50000000 0.49945557 1.0
| [
28,
44,
8,
8,
9
] | 5 | [
[
0.00042595,
0,
0
],
[
0.50565626,
0.5,
0.5
],
[
0.49974832,
0.5,
0
],
[
0.00483221,
0.5,
0.5
],
[
0.49945557,
0,
0.5
]
] | [
[
3.93638146,
0,
2.4103384776059925e-16
],
[
6.330184183593187e-16,
3.93638146,
2.4103384776059925e-16
],
[
0,
0,
3.93638146
]
] | [
true,
true,
true
] |
1,642 | # generated using pymatgen
data_ZnBNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67649837
_cell_length_b 3.67649837
_cell_length_c 3.67649837
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnBNO2
_chemical_formula_sum 'Zn1 B1 N1 O2'
_cell_volume 49.69390607
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28054020 -0.00000000 -0.00000000 1
Zn Zn1 1 0.55496530 0.50000000 0.50000000 1
N N2 1 0.18394572 -0.00000000 0.50000000 1
O O3 1 0.43937573 0.50000000 -0.00000000 1
O O4 1 0.04220473 0.50000000 0.50000000 1
| BZnO2N | 2.22 | 2.22006 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_ZnBNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67649837
_cell_length_b 3.67649837
_cell_length_c 3.67649837
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnBNO2
_chemical_formula_sum 'Zn1 B1 N1 O2'
_cell_volume 49.69390590
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.55496530 1.0
B B1 1 0.00000000 0.00000000 0.28054020 1.0
N N2 1 0.00000000 0.50000000 0.18394572 1.0
O O3 1 0.50000000 0.00000000 0.43937573 1.0
O O4 1 0.50000000 0.50000000 0.04220473 1.0
| [
30,
5,
7,
8,
8
] | 5 | [
[
0.5549653,
0.5,
0.5
],
[
0.2805402,
0,
0
],
[
0.18394572,
0,
0.5
],
[
0.43937573,
0.5,
0
],
[
0.04220473,
0.5,
0.5
]
] | [
[
3.67649837,
0,
2.2512059804454806e-16
],
[
5.912260300296235e-16,
3.67649837,
2.2512059804454806e-16
],
[
0,
0,
3.67649837
]
] | [
true,
true,
true
] |
14,381 | # generated using pymatgen
data_CaReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14758157
_cell_length_b 4.14758157
_cell_length_c 4.14758157
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaReO3
_chemical_formula_sum 'Ca1 Re1 O3'
_cell_volume 71.34849376
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25666344 -0.00000000 0.00000000 1
Ca Ca1 1 0.51604877 0.50000000 0.50000000 1
O O2 1 0.29228287 0.00000000 0.50000000 1
O O3 1 0.29228287 0.50000000 0.00000000 1
O O4 1 -0.00410783 0.50000000 0.50000000 1
| ReCaO3 | 1.54 | 1.535959 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CaReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14758157
_cell_length_b 4.14758157
_cell_length_c 4.14758157
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaReO3
_chemical_formula_sum 'Ca1 Re1 O3'
_cell_volume 71.34849357
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51604877 1.0
Re Re1 1 0.00000000 0.00000000 0.25666344 1.0
O O2 1 0.00000000 0.50000000 0.29228287 1.0
O O3 1 0.50000000 0.00000000 0.29228287 1.0
O O4 1 0.50000000 0.50000000 0.99589217 1.0
| [
20,
75,
8,
8,
8
] | 5 | [
[
0.51604877,
0.5,
0.5
],
[
0.25666344,
0,
0
],
[
0.29228287,
0,
0.5
],
[
0.29228287,
0.5,
0
],
[
0.99589217,
0.5,
0.5
]
] | [
[
4.14758157,
0,
2.5396612469515266e-16
],
[
6.669819864098383e-16,
4.14758157,
2.5396612469515266e-16
],
[
0,
0,
4.14758157
]
] | [
true,
true,
true
] |
72 | # generated using pymatgen
data_TiMnNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93267970
_cell_length_b 3.93267970
_cell_length_c 3.93267970
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMnNO2
_chemical_formula_sum 'Ti1 Mn1 N1 O2'
_cell_volume 60.82270459
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.22472832 0.00000000 0.00000000 1
Ti Ti1 1 0.47310719 0.50000000 0.50000000 1
N N2 1 0.35966200 -0.00000000 0.50000000 1
O O3 1 0.36957814 0.50000000 0.00000000 1
O O4 1 -0.07961152 0.50000000 0.50000000 1
| MnTiO2N | 0.36 | 0.362423 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_TiMnNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93267970
_cell_length_b 3.93267970
_cell_length_c 3.93267970
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMnNO2
_chemical_formula_sum 'Ti1 Mn1 N1 O2'
_cell_volume 60.82270478
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.47310719 1.0
Mn Mn1 1 0.00000000 0.00000000 0.22472832 1.0
N N2 1 0.00000000 0.50000000 0.35966200 1.0
O O3 1 0.50000000 0.00000000 0.36957814 1.0
O O4 1 0.50000000 0.50000000 0.92038848 1.0
| [
22,
25,
7,
8,
8
] | 5 | [
[
0.47310719,
0.5,
0.5
],
[
0.22472832,
0,
0
],
[
0.359662,
0,
0.5
],
[
0.36957814,
0.5,
0
],
[
0.92038848,
0.5,
0.5
]
] | [
[
3.9326797,
0,
2.4080718033383866e-16
],
[
6.324231299493519e-16,
3.9326797,
2.4080718033383866e-16
],
[
0,
0,
3.9326797
]
] | [
true,
true,
true
] |
2,828 | # generated using pymatgen
data_CaAlNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86878484
_cell_length_b 3.86878484
_cell_length_c 3.86878484
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAlNOF
_chemical_formula_sum 'Ca1 Al1 N1 O1 F1'
_cell_volume 57.90602212
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00302167 0.00000000 0.00000000 1
Al Al1 1 0.50147793 0.50000000 0.50000000 1
F F2 1 0.50139084 0.00000000 0.50000000 1
N N3 1 0.50288478 0.50000000 0.00000000 1
O O4 1 0.00124617 0.50000000 0.50000000 1
| CaAlOFN | 0.7 | 0.545289 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_CaAlNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86878484
_cell_length_b 3.86878484
_cell_length_c 3.86878484
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAlNOF
_chemical_formula_sum 'Ca1 Al1 N1 O1 F1'
_cell_volume 57.90602215
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00302167 1.0
Al Al1 1 0.50000000 0.50000000 0.50147793 1.0
N N2 1 0.50000000 0.00000000 0.50288478 1.0
O O3 1 0.50000000 0.50000000 0.00124617 1.0
F F4 1 0.00000000 0.50000000 0.50139084 1.0
| [
20,
13,
7,
8,
9
] | 5 | [
[
0.00302167,
0,
0
],
[
0.50147793,
0.5,
0.5
],
[
0.50288478,
0.5,
0
],
[
0.00124617,
0.5,
0.5
],
[
0.50139084,
0,
0.5
]
] | [
[
3.86878484,
0,
2.3689474854479023e-16
],
[
6.221480527929602e-16,
3.86878484,
2.3689474854479023e-16
],
[
0,
0,
3.86878484
]
] | [
true,
true,
true
] |
16,756 | # generated using pymatgen
data_CoAgN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89978492
_cell_length_b 3.89978492
_cell_length_c 3.89978492
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAgN3
_chemical_formula_sum 'Co1 Ag1 N3'
_cell_volume 59.30918655
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26714384 0.00000000 -0.00000000 1
Ag Ag1 1 0.71828907 0.50000000 0.50000000 1
N N2 1 0.26012318 0.00000000 0.50000000 1
N N3 1 0.26012318 0.50000000 -0.00000000 1
N N4 1 0.21540619 0.50000000 0.50000000 1
| CoAgN3 | 1.9 | 1.888056 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CoAgN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89978492
_cell_length_b 3.89978492
_cell_length_c 3.89978492
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAgN3
_chemical_formula_sum 'Co1 Ag1 N3'
_cell_volume 59.30918644
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26714384 1.0
Ag Ag1 1 0.50000000 0.50000000 0.71828907 1.0
N N2 1 0.00000000 0.50000000 0.26012318 1.0
N N3 1 0.50000000 0.00000000 0.26012318 1.0
N N4 1 0.50000000 0.50000000 0.21540619 1.0
| [
27,
47,
7,
7,
7
] | 5 | [
[
0.26714384,
0,
0
],
[
0.71828907,
0.5,
0.5
],
[
0.26012318,
0,
0.5
],
[
0.26012318,
0.5,
0
],
[
0.21540619,
0.5,
0.5
]
] | [
[
3.89978492,
0,
2.3879295598205584e-16
],
[
6.271332458719389e-16,
3.89978492,
2.3879295598205584e-16
],
[
0,
0,
3.89978492
]
] | [
true,
true,
true
] |
17,180 | # generated using pymatgen
data_HgWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08648712
_cell_length_b 4.08648712
_cell_length_c 4.08648712
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgWN3
_chemical_formula_sum 'Hg1 W1 N3'
_cell_volume 68.24178901
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 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
| WHgN3 | 3.02 | 3.025683 | 0 | 0 | 221 | 221 | # generated using pymatgen
data_HgWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08648712
_cell_length_b 4.08648712
_cell_length_c 4.08648712
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgWN3
_chemical_formula_sum 'Hg1 W1 N3'
_cell_volume 68.24178895
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.50000000 0.50000000 0.50000000 1.0
W W1 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
| [
80,
74,
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
]
] | [
[
4.08648712,
0,
2.502251685632443e-16
],
[
6.5715724952838465e-16,
4.08648712,
2.502251685632443e-16
],
[
0,
0,
4.08648712
]
] | [
true,
true,
true
] |
2,937 | # generated using pymatgen
data_LaCrNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03649492
_cell_length_b 4.03649492
_cell_length_c 4.03649492
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCrNOF
_chemical_formula_sum 'La1 Cr1 N1 O1 F1'
_cell_volume 65.76778737
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00167956 0.00000000 0.00000000 1
Cr Cr1 1 0.50069436 0.50000000 0.50000000 1
F F2 1 0.50145676 0.00000000 0.50000000 1
N N3 1 0.50186411 0.50000000 0.00000000 1
O O4 1 0.00140494 0.50000000 0.50000000 1
| LaCrOFN | 0.5 | 0.399163 | 0 | 0 | 25 | 47 | # generated using pymatgen
data_LaCrNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03649492
_cell_length_b 4.03649492
_cell_length_c 4.03649492
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCrNOF
_chemical_formula_sum 'La1 Cr1 N1 O1 F1'
_cell_volume 65.76778732
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr1 1 0.50000000 0.50000000 0.50000000 1.0
N N2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.00000000 0.50000000 0.50000000 1.0
F F4 1 0.50000000 0.00000000 0.50000000 1.0
| [
57,
24,
7,
8,
9
] | 5 | [
[
0.00167956,
0,
0
],
[
0.50069436,
0.5,
0.5
],
[
0.50186411,
0.5,
0
],
[
0.00140494,
0.5,
0.5
],
[
0.50145676,
0,
0.5
]
] | [
[
4.03649492,
0,
2.4716402917762756e-16
],
[
6.491178906156682e-16,
4.03649492,
2.4716402917762756e-16
],
[
0,
0,
4.03649492
]
] | [
true,
true,
true
] |
7,056 | # generated using pymatgen
data_ZnReN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11245447
_cell_length_b 4.11245447
_cell_length_c 4.11245447
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnReN2O
_chemical_formula_sum 'Zn1 Re1 N2 O1'
_cell_volume 69.55098860
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48941422 0.00000000 0.00000000 1
Zn Zn1 1 0.26718133 0.50000000 0.50000000 1
N N2 1 0.49086150 -0.00000000 0.50000000 1
N N3 1 0.49086150 0.50000000 0.00000000 1
O O4 1 -0.19794393 0.50000000 0.50000000 1
| ReZnON2 | 1.52 | 1.436806 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_ZnReN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11245447
_cell_length_b 4.11245447
_cell_length_c 4.11245447
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnReN2O
_chemical_formula_sum 'Zn1 Re1 N2 O1'
_cell_volume 69.55098875
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26718133 1.0
Re Re1 1 0.00000000 0.00000000 0.48941422 1.0
N N2 1 0.00000000 0.50000000 0.49086150 1.0
N N3 1 0.50000000 0.00000000 0.49086150 1.0
O O4 1 0.50000000 0.50000000 0.80205607 1.0
| [
30,
75,
7,
7,
8
] | 5 | [
[
0.26718133,
0.5,
0.5
],
[
0.48941422,
0,
0
],
[
0.4908615,
0,
0.5
],
[
0.4908615,
0.5,
0
],
[
0.80205607,
0.5,
0.5
]
] | [
[
4.11245447,
0,
2.5181521016623626e-16
],
[
6.613331178970927e-16,
4.11245447,
2.5181521016623626e-16
],
[
0,
0,
4.11245447
]
] | [
true,
true,
true
] |
5,447 | # generated using pymatgen
data_LaCuN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92513164
_cell_length_b 3.92513164
_cell_length_c 3.92513164
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCuN2O
_chemical_formula_sum 'La1 Cu1 N2 O1'
_cell_volume 60.47316225
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00557528 0.00000000 -0.00000000 1
Cu Cu1 1 0.50585086 0.50000000 0.50000000 1
N N2 1 0.50164582 -0.00000000 0.50000000 1
N N3 1 0.50164582 0.50000000 0.00000000 1
O O4 1 0.00389086 0.50000000 0.50000000 1
| LaCuON2 | 1.12 | 1.120746 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_LaCuN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92513164
_cell_length_b 3.92513164
_cell_length_c 3.92513164
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCuN2O
_chemical_formula_sum 'La1 Cu1 N2 O1'
_cell_volume 60.47316232
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00557528 1.0
Cu Cu1 1 0.50000000 0.50000000 0.50585086 1.0
N N2 1 0.00000000 0.50000000 0.50164582 1.0
N N3 1 0.50000000 0.00000000 0.50164582 1.0
O O4 1 0.50000000 0.50000000 0.00389086 1.0
| [
57,
29,
7,
7,
8
] | 5 | [
[
0.00557528,
0,
0
],
[
0.50585086,
0.5,
0.5
],
[
0.50164582,
0,
0.5
],
[
0.50164582,
0.5,
0
],
[
0.00389086,
0.5,
0.5
]
] | [
[
3.92513164,
0,
2.4034499495790004e-16
],
[
6.312093093246401e-16,
3.92513164,
2.4034499495790004e-16
],
[
0,
0,
3.92513164
]
] | [
true,
true,
true
] |
10,070 | # generated using pymatgen
data_MgInSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33648560
_cell_length_b 4.33648560
_cell_length_c 4.33648560
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgInSO2
_chemical_formula_sum 'Mg1 In1 S1 O2'
_cell_volume 81.54807717
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.05860907 0.00000000 0.00000000 1
In In1 1 0.70667003 0.50000000 0.50000000 1
S S2 1 0.17903461 0.00000000 0.50000000 1
O O3 1 0.78778216 0.50000000 0.00000000 1
O O4 1 0.22824626 0.50000000 0.50000000 1
| MgInO2S | 0.92 | 0.741811 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_MgInSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33648560
_cell_length_b 4.33648560
_cell_length_c 4.33648560
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgInSO2
_chemical_formula_sum 'Mg1 In1 S1 O2'
_cell_volume 81.54807727
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.94139093 1.0
In In1 1 0.50000000 0.50000000 0.70667003 1.0
S S2 1 0.00000000 0.50000000 0.17903461 1.0
O O3 1 0.50000000 0.00000000 0.78778216 1.0
O O4 1 0.50000000 0.50000000 0.22824626 1.0
| [
12,
49,
16,
8,
8
] | 5 | [
[
0.94139093,
0,
0
],
[
0.70667003,
0.5,
0.5
],
[
0.17903461,
0,
0.5
],
[
0.78778216,
0.5,
0
],
[
0.22824626,
0.5,
0.5
]
] | [
[
4.3364856,
0,
2.6553316047942945e-16
],
[
6.973600713356577e-16,
4.3364856,
2.6553316047942945e-16
],
[
0,
0,
4.3364856
]
] | [
true,
true,
true
] |
5,596 | # generated using pymatgen
data_NaNbN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14817996
_cell_length_b 4.14817996
_cell_length_c 4.14817996
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNbN2O
_chemical_formula_sum 'Na1 Nb1 N2 O1'
_cell_volume 71.37937917
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03430323 -0.00000000 0.00000000 1
Nb Nb1 1 0.52261583 0.50000000 0.50000000 1
N N2 1 0.47228608 -0.00000000 0.50000000 1
N N3 1 0.47228608 0.50000000 -0.00000000 1
O O4 1 -0.00720229 0.50000000 0.50000000 1
| NaNbON2 | 1.04 | 0.645612 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_NaNbN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14817996
_cell_length_b 4.14817996
_cell_length_c 4.14817996
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNbN2O
_chemical_formula_sum 'Na1 Nb1 N2 O1'
_cell_volume 71.37937932
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.03430323 1.0
Nb Nb1 1 0.50000000 0.50000000 0.52261583 1.0
N N2 1 0.00000000 0.50000000 0.47228608 1.0
N N3 1 0.50000000 0.00000000 0.47228608 1.0
O O4 1 0.50000000 0.50000000 0.99279771 1.0
| [
11,
41,
7,
7,
8
] | 5 | [
[
0.03430323,
0,
0
],
[
0.52261583,
0.5,
0.5
],
[
0.47228608,
0,
0.5
],
[
0.47228608,
0.5,
0
],
[
0.99279771,
0.5,
0.5
]
] | [
[
4.14817996,
0,
2.540027655150598e-16
],
[
6.670782148610723e-16,
4.14817996,
2.540027655150598e-16
],
[
0,
0,
4.14817996
]
] | [
true,
true,
true
] |
959 | # generated using pymatgen
data_TlWNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07319946
_cell_length_b 4.07319946
_cell_length_c 4.07319946
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlWNO2
_chemical_formula_sum 'Tl1 W1 N1 O2'
_cell_volume 67.57826418
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00226774 0.00000000 0.00000000 1
W W1 1 0.50168596 0.50000000 0.50000000 1
N N2 1 0.50295928 0.00000000 0.50000000 1
O O3 1 0.50154883 0.50000000 0.00000000 1
O O4 1 0.00154223 0.50000000 0.50000000 1
| TlWO2N | 0.3 | 0.296586 | 0 | 0 | 25 | 123 | # generated using pymatgen
data_TlWNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07319946
_cell_length_b 4.07319946
_cell_length_c 4.07319946
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlWNO2
_chemical_formula_sum 'Tl1 W1 N1 O2'
_cell_volume 67.57826423
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1.0
W W1 1 0.50000000 0.50000000 0.50000000 1.0
N N2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.00000000 0.50000000 0.50000000 1.0
O O4 1 0.50000000 0.00000000 0.50000000 1.0
| [
81,
74,
7,
8,
8
] | 5 | [
[
0.00226774,
0,
0
],
[
0.50168596,
0.5,
0.5
],
[
0.50295928,
0,
0.5
],
[
0.50154883,
0.5,
0
],
[
0.00154223,
0.5,
0.5
]
] | [
[
4.07319946,
0,
2.4941153404888635e-16
],
[
6.550204308276643e-16,
4.07319946,
2.4941153404888635e-16
],
[
0,
0,
4.07319946
]
] | [
true,
true,
true
] |
14,570 | # generated using pymatgen
data_GeRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78118426
_cell_length_b 3.78118426
_cell_length_c 3.78118426
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeRhO3
_chemical_formula_sum 'Ge1 Rh1 O3'
_cell_volume 54.06093143
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00363866 -0.00000000 0.00000000 1
Ge Ge1 1 0.50174711 0.50000000 0.50000000 1
O O2 1 0.50218959 0.00000000 0.50000000 1
O O3 1 0.50218959 0.50000000 -0.00000000 1
O O4 1 0.00223927 0.50000000 0.50000000 1
| RhGeO3 | 1.12 | 1.120741 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_GeRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78118426
_cell_length_b 3.78118426
_cell_length_c 3.78118426
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeRhO3
_chemical_formula_sum 'Ge1 Rh1 O3'
_cell_volume 54.06093145
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.50000000 0.50000000 0.50174711 1.0
Rh Rh1 1 0.00000000 0.00000000 0.00363866 1.0
O O2 1 0.00000000 0.50000000 0.50218959 1.0
O O3 1 0.50000000 0.00000000 0.50218959 1.0
O O4 1 0.50000000 0.50000000 0.00223927 1.0
| [
32,
45,
8,
8,
8
] | 5 | [
[
0.50174711,
0.5,
0.5
],
[
0.00363866,
0,
0
],
[
0.50218959,
0,
0.5
],
[
0.50218959,
0.5,
0
],
[
0.00223927,
0.5,
0.5
]
] | [
[
3.78118426,
0,
2.3153076004976766e-16
],
[
6.080608051106791e-16,
3.78118426,
2.3153076004976766e-16
],
[
0,
0,
3.78118426
]
] | [
true,
true,
true
] |
4,604 | # generated using pymatgen
data_TlSbNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30364643
_cell_length_b 4.30364643
_cell_length_c 4.30364643
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSbNOF
_chemical_formula_sum 'Tl1 Sb1 N1 O1 F1'
_cell_volume 79.70943911
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00410079 0.00000000 0.00000000 1
Sb Sb1 1 0.50336709 0.50000000 0.50000000 1
F F2 1 0.49965652 0.00000000 0.50000000 1
N N3 1 0.49972803 0.50000000 0.00000000 1
O O4 1 0.00251575 0.50000000 0.50000000 1
| TlSbOFN | 0.82 | 0.750696 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_TlSbNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30364643
_cell_length_b 4.30364643
_cell_length_c 4.30364643
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSbNOF
_chemical_formula_sum 'Tl1 Sb1 N1 O1 F1'
_cell_volume 79.70943904
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00410079 1.0
Sb Sb1 1 0.50000000 0.50000000 0.50336709 1.0
N N2 1 0.50000000 0.00000000 0.49972803 1.0
O O3 1 0.50000000 0.50000000 0.00251575 1.0
F F4 1 0.00000000 0.50000000 0.49965652 1.0
| [
81,
51,
7,
8,
9
] | 5 | [
[
0.00410079,
0,
0
],
[
0.50336709,
0.5,
0.5
],
[
0.49972803,
0.5,
0
],
[
0.00251575,
0.5,
0.5
],
[
0.49965652,
0,
0.5
]
] | [
[
4.30364643,
0,
2.635223412580717e-16
],
[
6.920791300282997e-16,
4.30364643,
2.635223412580717e-16
],
[
0,
0,
4.30364643
]
] | [
true,
true,
true
] |
14,896 | # generated using pymatgen
data_MgIrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94007605
_cell_length_b 3.94007605
_cell_length_c 3.94007605
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIrO3
_chemical_formula_sum 'Mg1 Ir1 O3'
_cell_volume 61.16652584
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00146515 0.00000000 0.00000000 1
Ir Ir1 1 0.49964730 0.50000000 0.50000000 1
O O2 1 0.49917005 0.00000000 0.50000000 1
O O3 1 0.49917005 0.50000000 -0.00000000 1
O O4 1 -0.00050303 0.50000000 0.50000000 1
| MgIrO3 | 1.24 | 1.231355 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_MgIrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94007605
_cell_length_b 3.94007605
_cell_length_c 3.94007605
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIrO3
_chemical_formula_sum 'Mg1 Ir1 O3'
_cell_volume 61.16652578
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00146515 1.0
Ir Ir1 1 0.50000000 0.50000000 0.49964730 1.0
O O2 1 0.00000000 0.50000000 0.49917005 1.0
O O3 1 0.50000000 0.00000000 0.49917005 1.0
O O4 1 0.50000000 0.50000000 0.99949697 1.0
| [
12,
77,
8,
8,
8
] | 5 | [
[
0.00146515,
0,
0
],
[
0.4996473,
0.5,
0.5
],
[
0.49917005,
0,
0.5
],
[
0.49917005,
0.5,
0
],
[
0.99949697,
0.5,
0.5
]
] | [
[
3.94007605,
0,
2.4126007615148235e-16
],
[
6.336125537453455e-16,
3.94007605,
2.4126007615148235e-16
],
[
0,
0,
3.94007605
]
] | [
true,
true,
true
] |
14,808 | # generated using pymatgen
data_MgTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89459568
_cell_length_b 3.89459568
_cell_length_c 3.89459568
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTiO3
_chemical_formula_sum 'Mg1 Ti1 O3'
_cell_volume 59.07274238
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21719019 -0.00000000 -0.00000000 1
Ti Ti1 1 0.52572747 0.50000000 0.50000000 1
O O2 1 0.43603540 -0.00000000 0.50000000 1
O O3 1 0.43603540 0.50000000 -0.00000000 1
O O4 1 -0.02278329 0.50000000 0.50000000 1
| MgTiO3 | 0.02 | 0.025598 | 4.9 | 4.3 | 99 | 99 | # generated using pymatgen
data_MgTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89459568
_cell_length_b 3.89459568
_cell_length_c 3.89459568
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTiO3
_chemical_formula_sum 'Mg1 Ti1 O3'
_cell_volume 59.07274244
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21719019 1.0
Ti Ti1 1 0.50000000 0.50000000 0.52572747 1.0
O O2 1 0.00000000 0.50000000 0.43603540 1.0
O O3 1 0.50000000 0.00000000 0.43603540 1.0
O O4 1 0.50000000 0.50000000 0.97721671 1.0
| [
12,
22,
8,
8,
8
] | 5 | [
[
0.21719019,
0,
0
],
[
0.52572747,
0.5,
0.5
],
[
0.4360354,
0,
0.5
],
[
0.4360354,
0.5,
0
],
[
0.97721671,
0.5,
0.5
]
] | [
[
3.89459568,
0,
2.3847520667425547e-16
],
[
6.262987524340781e-16,
3.89459568,
2.3847520667425547e-16
],
[
0,
0,
3.89459568
]
] | [
true,
true,
true
] |
18,689 | # generated using pymatgen
data_ScCuN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15362153
_cell_length_b 4.15362153
_cell_length_c 4.15362153
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCuN3
_chemical_formula_sum 'Sc1 Cu1 N3'
_cell_volume 71.66065348
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00003809 0.00000000 0.00000000 1
Sc Sc1 1 0.50524057 0.50000000 0.50000000 1
N N2 1 0.49970435 0.00000000 0.50000000 1
N N3 1 0.49970435 0.50000000 0.00000000 1
N N4 1 0.00500505 0.50000000 0.50000000 1
| CuScN3 | 2.24 | 2.242118 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_ScCuN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15362153
_cell_length_b 4.15362153
_cell_length_c 4.15362153
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCuN3
_chemical_formula_sum 'Sc1 Cu1 N3'
_cell_volume 71.66065374
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50524057 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00003809 1.0
N N2 1 0.00000000 0.50000000 0.49970435 1.0
N N3 1 0.50000000 0.00000000 0.49970435 1.0
N N4 1 0.50000000 0.50000000 0.00500505 1.0
| [
21,
29,
7,
7,
7
] | 5 | [
[
0.50524057,
0.5,
0.5
],
[
0.00003809,
0,
0
],
[
0.49970435,
0,
0.5
],
[
0.49970435,
0.5,
0
],
[
0.00500505,
0.5,
0.5
]
] | [
[
4.15362153,
0,
2.543359655792016e-16
],
[
6.679532860577524e-16,
4.15362153,
2.543359655792016e-16
],
[
0,
0,
4.15362153
]
] | [
true,
true,
true
] |
991 | # generated using pymatgen
data_TlGeNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87767013
_cell_length_b 3.87767013
_cell_length_c 3.87767013
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlGeNO2
_chemical_formula_sum 'Tl1 Ge1 N1 O2'
_cell_volume 58.30591093
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00299581 0.00000000 0.00000000 1
Ge Ge1 1 0.50252543 0.50000000 0.50000000 1
N N2 1 0.50062014 0.00000000 0.50000000 1
O O3 1 0.50114663 0.50000000 0.00000000 1
O O4 1 0.00174263 0.50000000 0.50000000 1
| TlGeO2N | 0.98 | 0.981977 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_TlGeNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87767013
_cell_length_b 3.87767013
_cell_length_c 3.87767013
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlGeNO2
_chemical_formula_sum 'Tl1 Ge1 N1 O2'
_cell_volume 58.30591079
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00299581 1.0
Ge Ge1 1 0.50000000 0.50000000 0.50252543 1.0
N N2 1 0.00000000 0.50000000 0.50062014 1.0
O O3 1 0.50000000 0.00000000 0.50114663 1.0
O O4 1 0.50000000 0.50000000 0.00174263 1.0
| [
81,
32,
7,
8,
8
] | 5 | [
[
0.00299581,
0,
0
],
[
0.50252543,
0.5,
0.5
],
[
0.50062014,
0,
0.5
],
[
0.50114663,
0.5,
0
],
[
0.00174263,
0.5,
0.5
]
] | [
[
3.87767013,
0,
2.3743881564269004e-16
],
[
6.235769164027547e-16,
3.87767013,
2.3743881564269004e-16
],
[
0,
0,
3.87767013
]
] | [
true,
true,
true
] |
13,905 | # generated using pymatgen
data_BaHgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66477486
_cell_length_b 4.66477486
_cell_length_c 4.66477486
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHgO3
_chemical_formula_sum 'Ba1 Hg1 O3'
_cell_volume 101.50608170
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00017875 0.00000000 0.00000000 1
Ba Ba1 1 0.50482448 0.50000000 0.50000000 1
O O2 1 0.50019588 0.00000000 0.50000000 1
O O3 1 0.50019588 0.50000000 0.00000000 1
O O4 1 0.00467579 0.50000000 0.50000000 1
| HgBaO3 | 1.86 | 1.855506 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_BaHgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66477486
_cell_length_b 4.66477486
_cell_length_c 4.66477486
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHgO3
_chemical_formula_sum 'Ba1 Hg1 O3'
_cell_volume 101.50608169
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50482448 1.0
Hg Hg1 1 0.00000000 0.00000000 0.00017875 1.0
O O2 1 0.00000000 0.50000000 0.50019588 1.0
O O3 1 0.50000000 0.00000000 0.50019588 1.0
O O4 1 0.50000000 0.50000000 0.00467579 1.0
| [
56,
80,
8,
8,
8
] | 5 | [
[
0.50482448,
0.5,
0.5
],
[
0.00017875,
0,
0
],
[
0.50019588,
0,
0.5
],
[
0.50019588,
0.5,
0
],
[
0.00467579,
0.5,
0.5
]
] | [
[
4.66477486,
0,
2.8563508005210213e-16
],
[
7.50153010800816e-16,
4.66477486,
2.8563508005210213e-16
],
[
0,
0,
4.66477486
]
] | [
true,
true,
true
] |
1,308 | # generated using pymatgen
data_FeIrNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81264586
_cell_length_b 3.81264586
_cell_length_c 3.81264586
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeIrNO2
_chemical_formula_sum 'Fe1 Ir1 N1 O2'
_cell_volume 55.42164375
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.20134704 -0.00000000 -0.00000000 1
Fe Fe1 1 0.46258119 0.50000000 0.50000000 1
N N2 1 0.55311273 0.00000000 0.50000000 1
O O3 1 0.54592446 0.50000000 0.00000000 1
O O4 1 0.00054935 0.50000000 0.50000000 1
| IrFeO2N | 1.36 | 1.357113 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_FeIrNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81264586
_cell_length_b 3.81264586
_cell_length_c 3.81264586
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeIrNO2
_chemical_formula_sum 'Fe1 Ir1 N1 O2'
_cell_volume 55.42164374
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46258119 1.0
Ir Ir1 1 0.00000000 0.00000000 0.79865296 1.0
N N2 1 0.00000000 0.50000000 0.55311273 1.0
O O3 1 0.50000000 0.00000000 0.54592446 1.0
O O4 1 0.50000000 0.50000000 0.00054935 1.0
| [
26,
77,
7,
8,
8
] | 5 | [
[
0.46258119,
0.5,
0.5
],
[
0.79865296,
0,
0
],
[
0.55311273,
0,
0.5
],
[
0.54592446,
0.5,
0
],
[
0.00054935,
0.5,
0.5
]
] | [
[
3.81264586,
0,
2.3345722743657036e-16
],
[
6.131202162661858e-16,
3.81264586,
2.3345722743657036e-16
],
[
0,
0,
3.81264586
]
] | [
true,
true,
true
] |
7,251 | # generated using pymatgen
data_LaSbN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10509751
_cell_length_b 4.10509751
_cell_length_c 4.10509751
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSbN2O
_chemical_formula_sum 'La1 Sb1 N2 O1'
_cell_volume 69.17838719
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01964346 -0.00000000 0.00000000 1
Sb Sb1 1 0.50912803 0.50000000 0.50000000 1
N N2 1 0.50043141 -0.00000000 0.50000000 1
N N3 1 0.50043141 0.50000000 0.00000000 1
O O4 1 0.00648238 0.50000000 0.50000000 1
| LaSbON2 | 0.58 | 0.565659 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_LaSbN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10509751
_cell_length_b 4.10509751
_cell_length_c 4.10509751
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSbN2O
_chemical_formula_sum 'La1 Sb1 N2 O1'
_cell_volume 69.17838717
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.01964346 1.0
Sb Sb1 1 0.50000000 0.50000000 0.50912803 1.0
N N2 1 0.00000000 0.50000000 0.50043141 1.0
N N3 1 0.50000000 0.00000000 0.50043141 1.0
O O4 1 0.50000000 0.50000000 0.00648238 1.0
| [
57,
51,
7,
7,
8
] | 5 | [
[
0.01964346,
0,
0
],
[
0.50912803,
0.5,
0.5
],
[
0.50043141,
0,
0.5
],
[
0.50043141,
0.5,
0
],
[
0.00648238,
0.5,
0.5
]
] | [
[
4.10509751,
0,
2.513647262904635e-16
],
[
6.601500284962162e-16,
4.10509751,
2.513647262904635e-16
],
[
0,
0,
4.10509751
]
] | [
true,
true,
true
] |
17,573 | # generated using pymatgen
data_BaCaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53897337
_cell_length_b 4.53897337
_cell_length_c 4.53897337
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaN3
_chemical_formula_sum 'Ba1 Ca1 N3'
_cell_volume 93.51319707
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01359211 0.00000000 -0.00000000 1
Ba Ba1 1 0.50140394 0.50000000 0.50000000 1
N N2 1 0.49727022 0.00000000 0.50000000 1
N N3 1 0.49727022 0.50000000 0.00000000 1
N N4 1 0.00072554 0.50000000 0.50000000 1
| CaBaN3 | 2.9 | 1.90386 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_BaCaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53897337
_cell_length_b 4.53897337
_cell_length_c 4.53897337
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaN3
_chemical_formula_sum 'Ba1 Ca1 N3'
_cell_volume 93.51319689
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50140394 1.0
Ca Ca1 1 0.00000000 0.00000000 0.01359211 1.0
N N2 1 0.00000000 0.50000000 0.49727022 1.0
N N3 1 0.50000000 0.00000000 0.49727022 1.0
N N4 1 0.50000000 0.50000000 0.00072554 1.0
| [
56,
20,
7,
7,
7
] | 5 | [
[
0.50140394,
0.5,
0.5
],
[
0.01359211,
0,
0
],
[
0.49727022,
0,
0.5
],
[
0.49727022,
0.5,
0
],
[
0.00072554,
0.5,
0.5
]
] | [
[
4.53897337,
0,
2.779319604492787e-16
],
[
7.299225882576092e-16,
4.53897337,
2.779319604492787e-16
],
[
0,
0,
4.53897337
]
] | [
true,
true,
true
] |
4,801 | # generated using pymatgen
data_BeNiNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54665499
_cell_length_b 3.54665499
_cell_length_c 3.54665499
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeNiNOF
_chemical_formula_sum 'Be1 Ni1 N1 O1 F1'
_cell_volume 44.61252765
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00168310 0.00000000 0.00000000 1
Be Be1 1 0.50078272 0.50000000 0.50000000 1
F F2 1 0.50171731 0.00000000 0.50000000 1
N N3 1 0.50420997 0.50000000 0.00000000 1
O O4 1 0.00208564 0.50000000 0.50000000 1
| NiBeOFN | 1.7 | 1.686526 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_BeNiNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54665499
_cell_length_b 3.54665499
_cell_length_c 3.54665499
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeNiNOF
_chemical_formula_sum 'Be1 Ni1 N1 O1 F1'
_cell_volume 44.61252766
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50078272 1.0
Ni Ni1 1 0.00000000 0.00000000 0.00168310 1.0
N N2 1 0.50000000 0.00000000 0.50420997 1.0
O O3 1 0.50000000 0.50000000 0.00208564 1.0
F F4 1 0.00000000 0.50000000 0.50171731 1.0
| [
4,
28,
7,
8,
9
] | 5 | [
[
0.50078272,
0.5,
0.5
],
[
0.0016831,
0,
0
],
[
0.50420997,
0.5,
0
],
[
0.00208564,
0.5,
0.5
],
[
0.50171731,
0,
0.5
]
] | [
[
3.54665499,
0,
2.171699840591744e-16
],
[
5.703456220007664e-16,
3.54665499,
2.171699840591744e-16
],
[
0,
0,
3.54665499
]
] | [
true,
true,
true
] |
9,250 | # generated using pymatgen
data_BeTeSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05989011
_cell_length_b 4.05989011
_cell_length_c 4.05989011
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeTeSO2
_chemical_formula_sum 'Be1 Te1 S1 O2'
_cell_volume 66.91798193
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11341808 0.00000000 0.00000000 1
Be Be1 1 0.57491500 0.50000000 0.50000000 1
S S2 1 0.46756040 0.00000000 0.50000000 1
O O3 1 0.39358677 0.50000000 0.00000000 1
O O4 1 -0.03704051 0.50000000 0.50000000 1
| TeBeO2S | 1.14 | 1.133087 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_BeTeSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05989011
_cell_length_b 4.05989011
_cell_length_c 4.05989011
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeTeSO2
_chemical_formula_sum 'Be1 Te1 S1 O2'
_cell_volume 66.91798200
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57491500 1.0
Te Te1 1 0.00000000 0.00000000 0.11341808 1.0
S S2 1 0.00000000 0.50000000 0.46756040 1.0
O O3 1 0.50000000 0.00000000 0.39358677 1.0
O O4 1 0.50000000 0.50000000 0.96295949 1.0
| [
4,
52,
16,
8,
8
] | 5 | [
[
0.574915,
0.5,
0.5
],
[
0.11341808,
0,
0
],
[
0.4675604,
0,
0.5
],
[
0.39358677,
0.5,
0
],
[
0.96295949,
0.5,
0.5
]
] | [
[
4.05989011,
0,
2.4859657140507483e-16
],
[
6.528801241089172e-16,
4.05989011,
2.4859657140507483e-16
],
[
0,
0,
4.05989011
]
] | [
true,
true,
true
] |
17,892 | # generated using pymatgen
data_TaPtN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09320626
_cell_length_b 4.09320626
_cell_length_c 4.09320626
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaPtN3
_chemical_formula_sum 'Ta1 Pt1 N3'
_cell_volume 68.57895889
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.00014262 0.00000000 0.00000000 1
Ta Ta1 1 0.50689824 0.50000000 0.50000000 1
N N2 1 0.49913354 0.00000000 0.50000000 1
N N3 1 0.49913354 0.50000000 -0.00000000 1
N N4 1 0.00491985 0.50000000 0.50000000 1
| PtTaN3 | 1.54 | 1.543873 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_TaPtN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09320626
_cell_length_b 4.09320626
_cell_length_c 4.09320626
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaPtN3
_chemical_formula_sum 'Ta1 Pt1 N3'
_cell_volume 68.57895908
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50689824 1.0
Pt Pt1 1 0.00000000 0.00000000 0.99985738 1.0
N N2 1 0.00000000 0.50000000 0.49913354 1.0
N N3 1 0.50000000 0.00000000 0.49913354 1.0
N N4 1 0.50000000 0.50000000 0.00491985 1.0
| [
73,
78,
7,
7,
7
] | 5 | [
[
0.50689824,
0.5,
0.5
],
[
0.99985738,
0,
0
],
[
0.49913354,
0,
0.5
],
[
0.49913354,
0.5,
0
],
[
0.00491985,
0.5,
0.5
]
] | [
[
4.09320626,
0,
2.5063659722794543e-16
],
[
6.582377696504195e-16,
4.09320626,
2.5063659722794543e-16
],
[
0,
0,
4.09320626
]
] | [
true,
true,
true
] |
1,093 | # generated using pymatgen
data_GaWNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91921312
_cell_length_b 3.91921312
_cell_length_c 3.91921312
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaWNO2
_chemical_formula_sum 'Ga1 W1 N1 O2'
_cell_volume 60.20002093
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17823361 -0.00000000 0.00000000 1
Ga Ga1 1 0.51554389 0.50000000 0.50000000 1
N N2 1 0.39785702 -0.00000000 0.50000000 1
O O3 1 0.40316044 0.50000000 0.00000000 1
O O4 1 -0.00984508 0.50000000 0.50000000 1
| WGaO2N | 0.98 | 0.972731 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_GaWNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91921312
_cell_length_b 3.91921312
_cell_length_c 3.91921312
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaWNO2
_chemical_formula_sum 'Ga1 W1 N1 O2'
_cell_volume 60.20002074
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.50000000 0.51554389 1.0
W W1 1 0.00000000 0.00000000 0.17823361 1.0
N N2 1 0.00000000 0.50000000 0.39785702 1.0
O O3 1 0.50000000 0.00000000 0.40316044 1.0
O O4 1 0.50000000 0.50000000 0.99015492 1.0
| [
31,
74,
7,
8,
8
] | 5 | [
[
0.51554389,
0.5,
0.5
],
[
0.17823361,
0,
0
],
[
0.39785702,
0,
0.5
],
[
0.40316044,
0.5,
0
],
[
0.99015492,
0.5,
0.5
]
] | [
[
3.91921312,
0,
2.399825901292156e-16
],
[
6.302575387181837e-16,
3.91921312,
2.399825901292156e-16
],
[
0,
0,
3.91921312
]
] | [
true,
true,
true
] |
7,202 | # generated using pymatgen
data_SrHfN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26452208
_cell_length_b 4.26452208
_cell_length_c 4.26452208
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHfN2O
_chemical_formula_sum 'Sr1 Hf1 N2 O1'
_cell_volume 77.55523190
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00306912 0.00000000 0.00000000 1
Sr Sr1 1 0.50115110 0.50000000 0.50000000 1
N N2 1 0.50295252 0.00000000 0.50000000 1
N N3 1 0.50295252 0.50000000 0.00000000 1
O O4 1 0.00106245 0.50000000 0.50000000 1
| HfSrON2 | 3.32 | 2.761292 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_SrHfN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26452208
_cell_length_b 4.26452208
_cell_length_c 4.26452208
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHfN2O
_chemical_formula_sum 'Sr1 Hf1 N2 O1'
_cell_volume 77.55523213
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50115110 1.0
Hf Hf1 1 0.00000000 0.00000000 0.00306912 1.0
N N2 1 0.00000000 0.50000000 0.50295252 1.0
N N3 1 0.50000000 0.00000000 0.50295252 1.0
O O4 1 0.50000000 0.50000000 0.00106245 1.0
| [
38,
72,
7,
7,
8
] | 5 | [
[
0.5011511,
0.5,
0.5
],
[
0.00306912,
0,
0
],
[
0.50295252,
0,
0.5
],
[
0.50295252,
0.5,
0
],
[
0.00106245,
0.5,
0.5
]
] | [
[
4.26452208,
0,
2.611266657582606e-16
],
[
6.857874546894121e-16,
4.26452208,
2.611266657582606e-16
],
[
0,
0,
4.26452208
]
] | [
true,
true,
true
] |
5,857 | # generated using pymatgen
data_SrSbN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10391716
_cell_length_b 4.10391716
_cell_length_c 4.10391716
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSbN2O
_chemical_formula_sum 'Sr1 Sb1 N2 O1'
_cell_volume 69.11873120
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00374978 0.00000000 0.00000000 1
Sb Sb1 1 0.50248879 0.50000000 0.50000000 1
N N2 1 0.50153008 0.00000000 0.50000000 1
N N3 1 0.50153008 0.50000000 0.00000000 1
O O4 1 0.00215693 0.50000000 0.50000000 1
| SrSbON2 | 1.1 | 0.803041 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_SrSbN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10391716
_cell_length_b 4.10391716
_cell_length_c 4.10391716
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSbN2O
_chemical_formula_sum 'Sr1 Sb1 N2 O1'
_cell_volume 69.11873117
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00374978 1.0
Sb Sb1 1 0.50000000 0.50000000 0.50248879 1.0
N N2 1 0.00000000 0.50000000 0.50153008 1.0
N N3 1 0.50000000 0.00000000 0.50153008 1.0
O O4 1 0.50000000 0.50000000 0.00215693 1.0
| [
38,
51,
7,
7,
8
] | 5 | [
[
0.00374978,
0,
0
],
[
0.50248879,
0.5,
0.5
],
[
0.50153008,
0,
0.5
],
[
0.50153008,
0.5,
0
],
[
0.00215693,
0.5,
0.5
]
] | [
[
4.10391716,
0,
2.512924506979948e-16
],
[
6.599602137392617e-16,
4.10391716,
2.512924506979948e-16
],
[
0,
0,
4.10391716
]
] | [
true,
true,
true
] |
2,274 | # generated using pymatgen
data_LiBiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30602865
_cell_length_b 4.30602865
_cell_length_c 4.30602865
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBiNO2
_chemical_formula_sum 'Li1 Bi1 N1 O2'
_cell_volume 79.84187817
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00042878 0.00000000 -0.00000000 1
Bi Bi1 1 0.50626535 0.50000000 0.50000000 1
N N2 1 0.49949877 0.00000000 0.50000000 1
O O3 1 0.49999404 0.50000000 0.00000000 1
O O4 1 0.00469026 0.50000000 0.50000000 1
| LiBiO2N | 1.4 | 1.408763 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_LiBiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30602865
_cell_length_b 4.30602865
_cell_length_c 4.30602865
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBiNO2
_chemical_formula_sum 'Li1 Bi1 N1 O2'
_cell_volume 79.84187828
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00042878 1.0
Bi Bi1 1 0.50000000 0.50000000 0.50626535 1.0
N N2 1 0.00000000 0.50000000 0.49949877 1.0
O O3 1 0.50000000 0.00000000 0.49999404 1.0
O O4 1 0.50000000 0.50000000 0.00469026 1.0
| [
3,
83,
7,
8,
8
] | 5 | [
[
0.00042878,
0,
0
],
[
0.50626535,
0.5,
0.5
],
[
0.49949877,
0,
0.5
],
[
0.49999404,
0.5,
0
],
[
0.00469026,
0.5,
0.5
]
] | [
[
4.30602865,
0,
2.6366821016296494e-16
],
[
6.924622202221509e-16,
4.30602865,
2.6366821016296494e-16
],
[
0,
0,
4.30602865
]
] | [
true,
true,
true
] |
18,882 | # generated using pymatgen
data_NiRhN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90730009
_cell_length_b 3.90730009
_cell_length_c 3.90730009
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiRhN3
_chemical_formula_sum 'Ni1 Rh1 N3'
_cell_volume 59.65272719
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29368314 0.00000000 0.00000000 1
Rh Rh1 1 0.52529861 0.50000000 0.50000000 1
N N2 1 0.33187086 0.00000000 0.50000000 1
N N3 1 0.33187086 0.50000000 0.00000000 1
N N4 1 -0.02837338 0.50000000 0.50000000 1
| NiRhN3 | 1.48 | 1.465126 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_NiRhN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90730009
_cell_length_b 3.90730009
_cell_length_c 3.90730009
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiRhN3
_chemical_formula_sum 'Ni1 Rh1 N3'
_cell_volume 59.65272700
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.29368314 1.0
Rh Rh1 1 0.50000000 0.50000000 0.52529861 1.0
N N2 1 0.00000000 0.50000000 0.33187086 1.0
N N3 1 0.50000000 0.00000000 0.33187086 1.0
N N4 1 0.50000000 0.50000000 0.97162662 1.0
| [
28,
45,
7,
7,
7
] | 5 | [
[
0.29368314,
0,
0
],
[
0.52529861,
0.5,
0.5
],
[
0.33187086,
0,
0.5
],
[
0.33187086,
0.5,
0
],
[
0.97162662,
0.5,
0.5
]
] | [
[
3.90730009,
0,
2.392531274263333e-16
],
[
6.28341777381256e-16,
3.90730009,
2.392531274263333e-16
],
[
0,
0,
3.90730009
]
] | [
true,
true,
true
] |
15,338 | # generated using pymatgen
data_CoAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90172858
_cell_length_b 3.90172858
_cell_length_c 3.90172858
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAsO3
_chemical_formula_sum 'Co1 As1 O3'
_cell_volume 59.39791010
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.12588264 0.00000000 0.00000000 1
As As1 1 0.55029952 0.50000000 0.50000000 1
O O2 1 0.64303828 0.00000000 0.50000000 1
O O3 1 0.64303828 0.50000000 0.00000000 1
O O4 1 0.09385211 0.50000000 0.50000000 1
| CoAsO3 | 1 | 1.008168 | 0 | 0 | 99 | 99 | # generated using pymatgen
data_CoAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90172858
_cell_length_b 3.90172858
_cell_length_c 3.90172858
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAsO3
_chemical_formula_sum 'Co1 As1 O3'
_cell_volume 59.39791007
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87411736 1.0
As As1 1 0.50000000 0.50000000 0.55029952 1.0
O O2 1 0.00000000 0.50000000 0.64303828 1.0
O O3 1 0.50000000 0.00000000 0.64303828 1.0
O O4 1 0.50000000 0.50000000 0.09385211 1.0
| [
27,
33,
8,
8,
8
] | 5 | [
[
0.8741173600000001,
0,
0
],
[
0.55029952,
0.5,
0.5
],
[
0.64303828,
0,
0.5
],
[
0.64303828,
0.5,
0
],
[
0.09385211,
0.5,
0.5
]
] | [
[
3.90172858,
0,
2.3891197083193736e-16
],
[
6.274458102388659e-16,
3.90172858,
2.3891197083193736e-16
],
[
0,
0,
3.90172858
]
] | [
true,
true,
true
] |
11,790 | # generated using pymatgen
data_ZnHgO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04375457
_cell_length_b 4.04375457
_cell_length_c 4.04375457
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnHgO2F
_chemical_formula_sum 'Zn1 Hg1 O2 F1'
_cell_volume 66.12327662
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00058534 0.00000000 0.00000000 1
Zn Zn1 1 0.50440438 0.50000000 0.50000000 1
F F2 1 0.49966862 0.00000000 0.50000000 1
O O3 1 0.50040733 0.50000000 0.00000000 1
O O4 1 0.00453552 0.50000000 0.50000000 1
| HgZnO2F | 1.08 | 1.043489 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_ZnHgO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04375457
_cell_length_b 4.04375457
_cell_length_c 4.04375457
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnHgO2F
_chemical_formula_sum 'Zn1 Hg1 O2 F1'
_cell_volume 66.12327668
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50440438 1.0
Hg Hg1 1 0.00000000 0.00000000 0.00058534 1.0
O O2 1 0.50000000 0.00000000 0.50040733 1.0
O O3 1 0.50000000 0.50000000 0.00453552 1.0
F F4 1 0.00000000 0.50000000 0.49966862 1.0
| [
30,
80,
8,
8,
9
] | 5 | [
[
0.50440438,
0.5,
0.5
],
[
0.00058534,
0,
0
],
[
0.50040733,
0.5,
0
],
[
0.00453552,
0.5,
0.5
],
[
0.49966862,
0,
0.5
]
] | [
[
4.04375457,
0,
2.4760855453439907e-16
],
[
6.502853313750407e-16,
4.04375457,
2.4760855453439907e-16
],
[
0,
0,
4.04375457
]
] | [
true,
true,
true
] |
4,281 | # generated using pymatgen
data_GaCoNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83031013
_cell_length_b 3.83031013
_cell_length_c 3.83031013
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCoNOF
_chemical_formula_sum 'Ga1 Co1 N1 O1 F1'
_cell_volume 56.19553610
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00082296 0.00000000 0.00000000 1
Co Co1 1 0.50437316 0.50000000 0.50000000 1
F F2 1 0.49992075 0.00000000 0.50000000 1
N N3 1 0.50027848 0.50000000 0.00000000 1
O O4 1 0.00451747 0.50000000 0.50000000 1
| GaCoOFN | 1.12 | 1.104184 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_GaCoNOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83031013
_cell_length_b 3.83031013
_cell_length_c 3.83031013
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCoNOF
_chemical_formula_sum 'Ga1 Co1 N1 O1 F1'
_cell_volume 56.19553590
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00082296 1.0
Co Co1 1 0.50000000 0.50000000 0.50437316 1.0
N N2 1 0.50000000 0.00000000 0.50027848 1.0
O O3 1 0.50000000 0.50000000 0.00451747 1.0
F F4 1 0.00000000 0.50000000 0.49992075 1.0
| [
31,
27,
7,
8,
9
] | 5 | [
[
0.00082296,
0,
0
],
[
0.50437316,
0.5,
0.5
],
[
0.50027848,
0.5,
0
],
[
0.00451747,
0.5,
0.5
],
[
0.49992075,
0,
0.5
]
] | [
[
3.83031013,
0,
2.345388520223091e-16
],
[
6.159608475338861e-16,
3.83031013,
2.345388520223091e-16
],
[
0,
0,
3.83031013
]
] | [
true,
true,
true
] |
8,368 | # generated using pymatgen
data_VPdSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19335594
_cell_length_b 4.19335594
_cell_length_c 4.19335594
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPdSO2
_chemical_formula_sum 'V1 Pd1 S1 O2'
_cell_volume 73.73695239
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.05182767 0.00000000 0.00000000 1
V V1 1 0.57330725 0.50000000 0.50000000 1
S S2 1 0.33806451 0.00000000 0.50000000 1
O O3 1 0.56278404 0.50000000 0.00000000 1
O O4 1 -0.02024074 0.50000000 0.50000000 1
| PdVO2S | 0.72 | 0.70444 | 0 | 0 | 25 | 25 | # generated using pymatgen
data_VPdSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19335594
_cell_length_b 4.19335594
_cell_length_c 4.19335594
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPdSO2
_chemical_formula_sum 'V1 Pd1 S1 O2'
_cell_volume 73.73695226
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.50000000 0.57330725 1.0
Pd Pd1 1 0.00000000 0.00000000 0.05182767 1.0
S S2 1 0.00000000 0.50000000 0.33806451 1.0
O O3 1 0.50000000 0.00000000 0.56278404 1.0
O O4 1 0.50000000 0.50000000 0.97975926 1.0
| [
23,
46,
16,
8,
8
] | 5 | [
[
0.57330725,
0.5,
0.5
],
[
0.05182767,
0,
0
],
[
0.33806451,
0,
0.5
],
[
0.56278404,
0.5,
0
],
[
0.97975926,
0.5,
0.5
]
] | [
[
4.19335594,
0,
2.5676899648032703e-16
],
[
6.743430665270062e-16,
4.19335594,
2.5676899648032703e-16
],
[
0,
0,
4.19335594
]
] | [
true,
true,
true
] |
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