data_1120390
_cell_length_a                   5.328240377
_cell_length_b                   5.328240377
_cell_length_c                   5.328240377
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_chemical_formula_sum            'H1 In1 O2'
_cod_original_sg_symbol_H-M      'P 1'
_cod_original_sg_symbol_Hall     ' P 1'
_cell_formula_units_Z            5.33333333333333
_oqmd_database_code              1120390
_oqmd_structure_label            relaxation
_oqmd_space_group_name_h-m       Pa-3
_oqmd_space_group_name_hall      '-P 2ac 2ab 3'
_oqmd_space_group_crystal_system cubic
_oqmd_space_group_it_number      205
_oqmd_calculation_label          relaxation
_tcod_initial_cell_param_db_name 'Open Quantum Materials Database'
_tcod_initial_cell_param_db_code 1104856
_tcod_initial_cell_param_URI     http://oqmd.org/materials/structure/1104856
_tcod_initial_coordinate_db_name 'Open Quantum Materials Database'
_tcod_initial_coordinate_db_code 1104856
_tcod_initial_coordinate_URI     http://oqmd.org/materials/structure/1104856
_oqmd_calculation_converged      yes
_tcod_total_energy               -5.349434459375
_tcod_computation_wallclock_time 484.74
_dft_kinetic_energy_cutoff_wavefunctions 400
_dft_cell_energy_conv            0.0001
_dft_BZ_integration_smearing_width 0.2
_dft_BZ_integration_smearing_method Methfessel-Paxton
_dft_BZ_integration_MP_order     1
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H 0.499999964622 0 0 1
In 0 0 0 1
O 0.869044876426 0.369044911804 0.130955052819 1
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 -x+1/2,-y,z+1/2
4 x+1/2,y,-z+1/2
5 x+1/2,-y+1/2,-z
6 -x+1/2,y+1/2,z
7 -x,y+1/2,-z+1/2
8 x,-y+1/2,z+1/2
9 z,x,y
10 -z,-x,-y
11 z+1/2,-x+1/2,-y
12 -z+1/2,x+1/2,y
13 -z,x+1/2,-y+1/2
14 z,-x+1/2,y+1/2
15 -z+1/2,-x,y+1/2
16 z+1/2,x,-y+1/2
17 y,z,x
18 -y,-z,-x
19 -y,z+1/2,-x+1/2
20 y,-z+1/2,x+1/2
21 -y+1/2,-z,x+1/2
22 y+1/2,z,-x+1/2
23 y+1/2,-z+1/2,-x
24 -y+1/2,z+1/2,x
