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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/20/00/18/20001880.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_20001880
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            'C6 H8 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                106.255766070744
_cell_angle_beta                 105.494509750752
_cell_angle_gamma                97.1032851344934
_cell_formula_units_Z            1
_cell_length_a                   4.86210505420556
_cell_length_b                   5.24437489180072
_cell_length_c                   7.46601534388927
_cell_volume                     172.021
_journal_article_reference       014106
_cod_data_source_file            'data_0075.poscar.cif'
_tcod_computation_log_file
;cod-4116149       6.4705598E+00 4.3690000E+00 2.6625400E+00 9.4557800E-01 3.6081180E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.8560300000E+00  -1.0117900000E-01  -2.2090950000E-01
 -5.3307920000E-01   5.2145400000E+00   1.6693460000E-01
 -1.7389180000E+00  -2.4979050000E+00   6.8174790000E+00
C   H   O  
  6   8   8
Direct
  7.6130520000E-01   2.0458020000E-01   6.2488400000E-01
  2.3869490000E-01   7.9541980000E-01   3.7511600000E-01
  5.8468890000E-01   3.6724890000E-01   7.3125070000E-01
  4.1531110000E-01   6.3275110000E-01   2.6874930000E-01
  7.8144400000E-01   6.3886320000E-01   8.5990860000E-01
  2.1855600000E-01   3.6113680000E-01   1.4009140000E-01
  7.7500600000E-01   4.5987000000E-03   1.4152360000E-02
  2.2499400000E-01   9.9540130000E-01   9.8584760000E-01
  9.0169780000E-01   1.5250170000E-01   4.0205570000E-01
  9.8302170000E-02   8.4749830000E-01   5.9794430000E-01
  3.9813110000E-01   4.0259920000E-01   6.2946850000E-01
  6.0186890000E-01   5.9740080000E-01   3.7053150000E-01
  5.0904900000E-01   2.6617880000E-01   8.2379540000E-01
  4.9095100000E-01   7.3382120000E-01   1.7620460000E-01
  6.4400690000E-01   8.1563330000E-01   9.4237060000E-01
  3.5599310000E-01   1.8436670000E-01   5.7629440000E-02
  8.8735570000E-01   3.8912050000E-02   6.8448180000E-01
  1.1264430000E-01   9.6108800000E-01   3.1551820000E-01
  7.7167950000E-01   2.5978220000E-01   4.6254670000E-01
  2.2832050000E-01   7.4021780000E-01   5.3745330000E-01
  4.6996850000E-02   6.8480820000E-01   8.8073090000E-01
  9.5300310000E-01   3.1519180000E-01   1.1926910000E-01
;
_tcod_database_code              20001880
_tcod_initial_cell_param_db_code 4116149
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4116149.cif
_tcod_initial_coordinate_db_code 4116149
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4116149.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    4.369
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.608118
_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 7.6130520000E-01 2.0458020000E-01 6.2488400000E-01
C2 2.3869490000E-01 7.9541980000E-01 3.7511600000E-01
C3 5.8468890000E-01 3.6724890000E-01 7.3125070000E-01
C4 4.1531110000E-01 6.3275110000E-01 2.6874930000E-01
C5 7.8144400000E-01 6.3886320000E-01 8.5990860000E-01
C6 2.1855600000E-01 3.6113680000E-01 1.4009140000E-01
H1 7.7500600000E-01 4.5987000000E-03 1.4152360000E-02
H2 2.2499400000E-01 9.9540130000E-01 9.8584760000E-01
H3 9.0169780000E-01 1.5250170000E-01 4.0205570000E-01
H4 9.8302170000E-02 8.4749830000E-01 5.9794430000E-01
H5 3.9813110000E-01 4.0259920000E-01 6.2946850000E-01
H6 6.0186890000E-01 5.9740080000E-01 3.7053150000E-01
H7 5.0904900000E-01 2.6617880000E-01 8.2379540000E-01
H8 4.9095100000E-01 7.3382120000E-01 1.7620460000E-01
O1 6.4400690000E-01 8.1563330000E-01 9.4237060000E-01
O2 3.5599310000E-01 1.8436670000E-01 5.7629440000E-02
O3 8.8735570000E-01 3.8912050000E-02 6.8448180000E-01
O4 1.1264430000E-01 9.6108800000E-01 3.1551820000E-01
O5 7.7167950000E-01 2.5978220000E-01 4.6254670000E-01
O6 2.2832050000E-01 7.4021780000E-01 5.3745330000E-01
O7 4.6996850000E-02 6.8480820000E-01 8.8073090000E-01
O8 9.5300310000E-01 3.1519180000E-01 1.1926910000E-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
