data_1769667
_cell_length_a                   6.56428400004
_cell_length_b                   6.56428400004
_cell_length_c                   6.56428400004
_cell_angle_alpha                89.999999999
_cell_angle_beta                 89.999999999
_cell_angle_gamma                89.999999999
_chemical_formula_sum            'N3 Rh1'
_cod_original_sg_symbol_H-M      'P 1'
_cod_original_sg_symbol_Hall     ' P 1'
_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
_space_group_IT_number           204
_space_group_name_H-M_alt        'I m -3'
_space_group_name_Hall           '-I 2 2 3'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N 0.11111036634 0.382867346995 0 1
Rh 0.249999847661 0.249999847661 0.75000015234 1
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 -x,-x+z,-x+y
4 x,x-z,x-y
5 -y+z,-y,x-y
6 y-z,y,-x+y
7 y-z,x-z,-z
8 -y+z,-x+z,z
9 z,x,y
10 -z,-x,-y
11 -x+y,-x,-x+z
12 x-y,x,x-z
13 x-y,-y+z,-y
14 -x+y,y-z,y
15 -z,y-z,x-z
16 z,-y+z,-x+z
17 y,z,x
18 -y,-z,-x
19 -x+z,-x+y,-x
20 x-z,x-y,x
21 -y,x-y,-y+z
22 y,-x+y,y-z
23 x-z,-z,y-z
24 -x+z,z,-y+z
