data_38386
_cell_length_a                   4.00080185493
_cell_length_b                   4.000802
_cell_length_c                   9.98371561823
_cell_angle_alpha                78.4416150007
_cell_angle_beta                 101.558384858
_cell_angle_gamma                120.000001199
_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              38386
_oqmd_structure_label            final
_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          static
_tcod_initial_cell_param_db_name 'Open Quantum Materials Database'
_tcod_initial_cell_param_db_code 33758
_tcod_initial_cell_param_URI     http://oqmd.org/materials/structure/33758
_tcod_initial_coordinate_db_name 'Open Quantum Materials Database'
_tcod_initial_coordinate_db_code 33758
_tcod_initial_coordinate_URI     http://oqmd.org/materials/structure/33758
_oqmd_calculation_converged      yes
_tcod_total_energy               -4.10271772333333
_tcod_computation_wallclock_time 0
_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            0.0010475
_dft_lattice_energy              8.74181821778541
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
? ? ? ? ?
