################################################################################ # # # SAINT # # Surface and Interface Toolkit for the Materials Chemistry Community # # saint.chem.ucl.ac.uk # # Energy = -20237.41 eV # # # ################################################################################ data_bulk_model _audit_creation_method 'Generated using SAINT' _cell_length_a 4.8069 _cell_length_b 4.8069 _cell_length_c 4.8069 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 111.07 _symmetry_cell_setting 'cubic' _symmetry_space_group_name_H-M 'Fm-3m ' _symmetry_Int_Tables_number 225 loop_ _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca 0.00000000 0.00000000 0.00000000 O 0.50000000 0.50000000 0.50000000