data_1512527
_publ_section_title
;
 Error Estimates for Solid-State Density-Functional Theory Predictions: An
 Overview by Means of the Ground-State Elemental Crystals
;
_journal_issue                   1
_journal_name_full
'Critical Reviews in Solid State and Materials Sciences'
_journal_page_first              1
_journal_paper_doi               10.1080/10408436.2013.772503
_journal_volume                  39
_journal_year                    2014
_chemical_formula_sum            O
_space_group_IT_number           12
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-B 2'
_symmetry_space_group_name_H-M   'B 1 1 2/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120.41247
_cell_formula_units_Z            4
_cell_length_a                   4.27163
_cell_length_b                   4.86933
_cell_length_c                   4.27682
_cell_volume                     76.717
_[local]_cod_data_source_file    O.cif
_[local]_cod_data_source_block   VESTA_phase_1
_[local]_cod_cif_authors_sg_H-M  'B 2/m'
_cod_database_code               1512527
_cod_struct_determination_method theoretical
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x, -y, z'
'x, y, -z'
'x+1/2, y, z+1/2'
'-x+1/2, -y, -z+1/2'
'-x+1/2, -y, z+1/2'
'x+1/2, y, -z+1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
O0001 1.0 0.915504 0.853327 0.000000 Biso 1.000000 O
