data_33758
_cell_length_a                   4.00080189218
_cell_length_b                   4.000802322
_cell_length_c                   9.98371554707
_cell_angle_alpha                78.4416169138
_cell_angle_beta                 101.558381948
_cell_angle_gamma                119.999995364
_chemical_formula_sum            Ac1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           ' P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
_cell_formula_units_Z            0
_oqmd_database_code              33758
_oqmd_structure_label            relaxation
_oqmd_space_group_name_H-M       R-3m
_oqmd_space_group_name_Hall      '-R 3 2\"'
_oqmd_space_group_crystal_system hexagonal
_oqmd_space_group_IT_number      166
_oqmd_calculation_label          relaxation
_tcod_initial_cell_param_db_name 'Open Quantum Materials Database'
_tcod_initial_cell_param_db_code 1514
_tcod_initial_cell_param_URI     http://oqmd.org/materials/structure/1514
_tcod_initial_coordinate_db_name 'Open Quantum Materials Database'
_tcod_initial_coordinate_db_code 1514
_tcod_initial_coordinate_URI     http://oqmd.org/materials/structure/1514
_oqmd_calculation_converged      yes
_tcod_total_energy               -4.10681004666667
_tcod_computation_wallclock_time 6180.86
_dft_kinetic_energy_cutoff_wavefunctions 172.2
_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
_dft_cell_magn_moment            -2.91333333333333e-05
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
? ? ? ? ?
