data_1837564
_cell_length_a                   1.738933679
_cell_length_b                   2.17404123863
_cell_length_c                   1.874278843
_cell_angle_alpha                89.9999997281
_cell_angle_beta                 90
_cell_angle_gamma                113.573889936
_chemical_formula_sum            H1
_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            2
_oqmd_database_code              1837564
_oqmd_structure_label            relaxation
_oqmd_calculation_label          relaxation
_tcod_initial_cell_param_db_name 'Open Quantum Materials Database'
_tcod_initial_cell_param_db_code 1837226
_tcod_initial_cell_param_URI     http://oqmd.org/materials/structure/1837226
_tcod_initial_coordinate_db_name 'Open Quantum Materials Database'
_tcod_initial_coordinate_db_code 1837226
_tcod_initial_coordinate_URI     http://oqmd.org/materials/structure/1837226
_oqmd_calculation_converged      yes
_tcod_total_energy               -2.43045276
_tcod_computation_wallclock_time 151.03
_dft_kinetic_energy_cutoff_wavefunctions 250
_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 0.249999290808 0.499998294947 0.250069513003 1
H 0.750001109305 0.499998296955 0.749931101634 1
