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#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001879.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_20001879
loop_
_publ_author_name
'Huan, Tran Doan'
'Mannodi-Kanakkithodi, Arun'
'Ramprasad, Rampi'
_publ_section_title
;
 Accelerated materials property predictions and design using motif-based
 fingerprints
;
_journal_issue                   1
_journal_name_full               'Physical Review B'
_journal_paper_doi               10.1103/physrevb.92.014106
_journal_volume                  92
_journal_year                    2015
_chemical_formula_sum            'C8 H12 O8'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.380241343196
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.27689507912988
_cell_length_b                   8.338816
_cell_length_c                   4.71044504466498
_cell_volume                     204.502
_journal_article_reference       014106
_cod_data_source_file            'data_0074.poscar.cif'
_tcod_computation_log_file
;cod-4116150       6.3469694E+00 5.0059000E+00 2.7333900E+00 8.9722300E-01 3.6306130E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.2647980000E+00   0.0000000000E+00  -3.5710460000E-01
  0.0000000000E+00   8.3388160000E+00   0.0000000000E+00
 -4.5146670000E-01   0.0000000000E+00   4.6887600000E+00
C   H   O  
  8  12   8
Direct
  7.6078160000E-01   5.3430680000E-01   2.6648490000E-01
  2.3921840000E-01   4.6569320000E-01   7.3351510000E-01
  2.3921840000E-01   3.4306790000E-02   2.3351510000E-01
  7.6078160000E-01   9.6569320000E-01   7.6648490000E-01
  5.8579290000E-01   5.7056770000E-01   4.7848340000E-01
  4.1420710000E-01   4.2943230000E-01   5.2151660000E-01
  4.1420710000E-01   7.0567710000E-02   2.1516550000E-02
  5.8579290000E-01   9.2943230000E-01   9.7848340000E-01
  7.0355160000E-01   6.0751230000E-01   6.7934510000E-01
  2.9644840000E-01   3.9248770000E-01   3.2065490000E-01
  2.9644840000E-01   1.0751230000E-01   8.2065490000E-01
  7.0355160000E-01   8.9248770000E-01   1.7934510000E-01
  4.9507990000E-02   6.2687840000E-01   1.0778730000E-01
  9.5049200000E-01   3.7312160000E-01   8.9221270000E-01
  9.5049200000E-01   1.2687840000E-01   3.9221270000E-01
  4.9507990000E-02   8.7312160000E-01   6.0778730000E-01
  4.7233260000E-01   6.7624670000E-01   4.0074550000E-01
  5.2766740000E-01   3.2375330000E-01   5.9925450000E-01
  5.2766740000E-01   1.7624670000E-01   9.9254480000E-02
  4.7233260000E-01   8.2375330000E-01   9.0074550000E-01
  9.3880460000E-01   6.4783140000E-01   2.6013450000E-01
  6.1195370000E-02   3.5216860000E-01   7.3986550000E-01
  6.1195370000E-02   1.4783140000E-01   2.3986550000E-01
  9.3880460000E-01   8.5216860000E-01   7.6013450000E-01
  7.4352370000E-01   4.1303760000E-01   1.1135750000E-01
  2.5647630000E-01   5.8696240000E-01   8.8864250000E-01
  2.5647630000E-01   9.1303760000E-01   3.8864250000E-01
  7.4352370000E-01   8.6962450000E-02   6.1135750000E-01
;
_tcod_database_code              20001879
_tcod_initial_cell_param_db_code 4116150
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4116150.cif
_tcod_initial_coordinate_db_code 4116150
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4116150.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    5.0059
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.630613
_dft_kinetic_energy_cutoff_wavefunctions 400
_dft_XC_functional               'refitted Perdew-Wang 86'
_dft_XC_functional_citation_id   rPW86
loop_
_space_group_symop_operation_xyz
x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 7.6078160000E-01 5.3430680000E-01 2.6648490000E-01
C2 2.3921840000E-01 4.6569320000E-01 7.3351510000E-01
C3 2.3921840000E-01 3.4306790000E-02 2.3351510000E-01
C4 7.6078160000E-01 9.6569320000E-01 7.6648490000E-01
C5 5.8579290000E-01 5.7056770000E-01 4.7848340000E-01
C6 4.1420710000E-01 4.2943230000E-01 5.2151660000E-01
C7 4.1420710000E-01 7.0567710000E-02 2.1516550000E-02
C8 5.8579290000E-01 9.2943230000E-01 9.7848340000E-01
H1 7.0355160000E-01 6.0751230000E-01 6.7934510000E-01
H2 2.9644840000E-01 3.9248770000E-01 3.2065490000E-01
H3 2.9644840000E-01 1.0751230000E-01 8.2065490000E-01
H4 7.0355160000E-01 8.9248770000E-01 1.7934510000E-01
H5 4.9507990000E-02 6.2687840000E-01 1.0778730000E-01
H6 9.5049200000E-01 3.7312160000E-01 8.9221270000E-01
H7 9.5049200000E-01 1.2687840000E-01 3.9221270000E-01
H8 4.9507990000E-02 8.7312160000E-01 6.0778730000E-01
H9 4.7233260000E-01 6.7624670000E-01 4.0074550000E-01
H10 5.2766740000E-01 3.2375330000E-01 5.9925450000E-01
H11 5.2766740000E-01 1.7624670000E-01 9.9254480000E-02
H12 4.7233260000E-01 8.2375330000E-01 9.0074550000E-01
O1 9.3880460000E-01 6.4783140000E-01 2.6013450000E-01
O2 6.1195370000E-02 3.5216860000E-01 7.3986550000E-01
O3 6.1195370000E-02 1.4783140000E-01 2.3986550000E-01
O4 9.3880460000E-01 8.5216860000E-01 7.6013450000E-01
O5 7.4352370000E-01 4.1303760000E-01 1.1135750000E-01
O6 2.5647630000E-01 5.8696240000E-01 8.8864250000E-01
O7 2.5647630000E-01 9.1303760000E-01 3.8864250000E-01
O8 7.4352370000E-01 8.6962450000E-02 6.1135750000E-01
loop_
_citation_author_citation_id
_citation_author_name
rPW86 'Éamonn D. Murray'
rPW86 'Kyuho Lee'
rPW86 'David C. Langreth'
loop_
_citation_id
_citation_title
_citation_year
_citation_journal_abbrev
_citation_doi
rPW86
'Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules'
2009 'J. Chem. Theory Comput.' 10.1021/ct900365q
