#------------------------------------------------------------------------------
#$Date: 2015-10-07 20:48:34 +0300 (Wed, 07 Oct 2015) $
#$Revision: 340 $
#$URL: svn://localhost/tcod/cif/20/00/01/20000173.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_20000173
loop_
_publ_author_name
'T. Bjorkman'
'S. Kurasch'
'O. Lehtinen'
'J. Kotakoski'
'O. V. Yazyev'
'A. Srivastava'
'V. Skakalova'
'J. H. Smet'
'U. Kaiser'
'A. V. Krasheninnikov'
_publ_section_title
;
 Defects in bilayer silica and graphene: common trends in diverse
 hexagonal two-dimensional systems
;
_chemical_formula_structural     'Si O2'
_chemical_formula_sum            'O2 Si'
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      191
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            4
_cell_length_a                   5.31100
_cell_length_b                   5.31100
_cell_length_c                   24.00000
_cell_volume                     586.266
_[local]_cod_data_source_file    2D-SiO2.cif
_[local]_cod_data_source_block   2d-sio2
_[local]_cod_cif_authors_sg_H-M  'P 6/mmm'
_[local]_cod_chemical_formula_sum_orig 'O2 Si1'
_tcod_database_code              20000173
_tcod_software_package           VASP
_dft_XC_functional               PBE
_dft_basisset_type               PAW
_dft_basisset                    600.
_dft_cell_energy_conv            0.001
_dft_cell_relax_force_conv       0.01
_dft_BZ_integration_grid_X       6
_dft_BZ_integration_grid_Y       6
_dft_BZ_integration_grid_Z       1
_dft_BZ_integration_method       'Gaussian smearing'
_dft_BZ_integration_smearing_width 0.1
loop_
_journal_name_full
_journal_volume
_journal_page_first
_journal_year
'Scientific Reports' 3 3482 2013
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,x,z
-y,x-y,z
-x,-y,z
-x+y,-x,z
y,-x+y,z
x-y,-y,-z
x,x-y,-z
y,x,-z
-x+y,y,-z
-x,-x+y,-z
-y,-x,-z
-x,-y,-z
-x+y,-x,-z
y,-x+y,-z
x,y,-z
x-y,x,-z
-y,x-y,-z
-x+y,y,z
-x,-x+y,z
-y,-x,z
x-y,-y,z
x,x-y,z
y,x,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si1 Si 0.33333 0.66667 0.06771 1.00000
O1 O 0.33333 0.66667 0.00000 1.00000
O2 O 0.50000 0.00000 -0.09583 1.00000