1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
|
data_1769667
_cell_length_a 5.68483670166
_cell_length_b 5.68483670166
_cell_length_c 5.68483670166
_cell_angle_alpha 109.471220634
_cell_angle_beta 109.471220634
_cell_angle_gamma 109.471220634
_chemical_formula_sum 'N3 Rh1'
_symmetry_space_group_name_H-M 'P 1'
_symmetry_space_group_name_Hall ' P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
_cell_formula_units_Z 8
_oqmd_database_code 1769667
_oqmd_structure_label final
_oqmd_space_group_name_H-M Im-3
_oqmd_space_group_name_Hall '-I 2 2 3'
_oqmd_space_group_crystal_system cubic
_oqmd_space_group_IT_number 204
_oqmd_calculation_label static
_tcod_initial_cell_param_db_name 'Open Quantum Materials Database'
_tcod_initial_cell_param_db_code 1768387
_tcod_initial_cell_param_URI http://oqmd.org/materials/structure/1768387
_tcod_initial_coordinate_db_name 'Open Quantum Materials Database'
_tcod_initial_coordinate_db_code 1768387
_tcod_initial_coordinate_URI http://oqmd.org/materials/structure/1768387
_oqmd_calculation_converged yes
_tcod_total_energy -7.3415170975
_tcod_computation_wallclock_time 289.98
_dft_kinetic_energy_cutoff_wavefunctions 520
_dft_cell_energy_conv 0.0001
_dft_BZ_integration_smearing_width 0.2
_dft_BZ_integration_smearing_method_other
'tetrahedron method with Bl\"ochl corrections'
_dft_cell_magn_moment 0.0000389375
_dft_lattice_energy 1447.03557086273
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N 0.493977713335 0.382867346995 0.11111036634 1
N 0.728242409987 0.617132043647 0.11111036634 1
N 0.382867346995 0.888889024302 0.271756980655 1
N 0.888889024302 0.271756980655 0.382867346995 1
N 0.11111036634 0.493977713335 0.382867346995 1
N 0.382867346995 0.11111036634 0.493977713335 1
N 0.617132043647 0.888889024302 0.506021677307 1
N 0.888889024302 0.506021677307 0.617132043647 1
N 0.11111036634 0.728242409987 0.617132043647 1
N 0.617132043647 0.11111036634 0.728242409987 1
N 0.271756980655 0.382867346995 0.888889024302 1
N 0.506021677307 0.617132043647 0.888889024302 1
Rh 0.499999695321 7.24242273276e-17 8.32667268469e-17 1
Rh 0 0.499999695321 -2.77555756156e-17 1
Rh 0 -3.85980751349e-17 0.499999695321 1
Rh 0.499999695321 0.499999695321 0.499999695321 1
|
