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'
_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            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
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
H 0 0.499999964622 0 1
H 0 0 0.499999964622 1
H 0.499999964622 0.499999964622 0.499999964622 1
In 0 0 0 1
In 0.499999964622 0.499999964622 0 1
In 0.499999964622 0 0.499999964622 1
In 0 0.499999964622 0.499999964622 1
O 0.869044876426 0.369044911804 0.130955052819 1
O 0.630955017441 0.869044876426 0.130955052819 1
O 0.369044911804 0.369044911804 0.369044911804 1
O 0.130955052819 0.869044876426 0.369044911804 1
O 0.869044876426 0.130955052819 0.630955017441 1
O 0.630955017441 0.630955017441 0.630955017441 1
O 0.369044911804 0.130955052819 0.869044876426 1
O 0.130955052819 0.630955017441 0.869044876426 1
