#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001868.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_20001868
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            'C28 H16 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                 98.9626906195037
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.79302741247124
_cell_length_b                   5.342376
_cell_length_c                   14.5758049925751
_cell_volume                     445.592
_journal_article_reference       014106
_cod_data_source_file            'data_0063.poscar.cif'
_tcod_computation_log_file
;cod-2002075       7.3005869E+00 1.3742000E+00 3.9823700E+00 6.0978500E-01 4.5921550E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.7875890000E+00   0.0000000000E+00  -2.5095850000E-01
  0.0000000000E+00   5.3423760000E+00   0.0000000000E+00
 -1.6449260000E+00   0.0000000000E+00   1.4482690000E+01
C   H   O  
 28  16   8
Direct
  6.5760900000E-01   9.8303780000E-01   1.2272790000E-01
  3.4239100000E-01   1.6962240000E-02   8.7727210000E-01
  3.4239100000E-01   4.8303780000E-01   3.7727210000E-01
  6.5760900000E-01   5.1696220000E-01   6.2272790000E-01
  6.5776630000E-01   1.6840110000E-01   1.9088760000E-01
  3.4223370000E-01   8.3159890000E-01   8.0911240000E-01
  3.4223370000E-01   6.6840110000E-01   3.0911240000E-01
  6.5776630000E-01   3.3159890000E-01   6.9088760000E-01
  8.2592820000E-01   3.5561910000E-01   2.0077900000E-01
  1.7407180000E-01   6.4438090000E-01   7.9922100000E-01
  1.7407180000E-01   8.5561910000E-01   2.9922100000E-01
  8.2592820000E-01   1.4438090000E-01   7.0077900000E-01
  9.9557960000E-01   3.6421470000E-01   1.4221570000E-01
  4.4204450000E-03   6.3578530000E-01   8.5778430000E-01
  4.4204450000E-03   8.6421470000E-01   3.5778430000E-01
  9.9557960000E-01   1.3578530000E-01   6.4221570000E-01
  9.9625510000E-01   1.8209640000E-01   7.3716630000E-02
  3.7449060000E-03   8.1790360000E-01   9.2628340000E-01
  3.7449060000E-03   6.8209640000E-01   4.2628340000E-01
  9.9625510000E-01   3.1790360000E-01   5.7371660000E-01
  8.2865650000E-01   9.8693610000E-01   6.3014040000E-02
  1.7134350000E-01   1.3063910000E-02   9.3698600000E-01
  1.7134350000E-01   4.8693610000E-01   4.3698600000E-01
  8.2865650000E-01   5.1306390000E-01   5.6301400000E-01
  1.7277670000E-01   1.9754440000E-01   1.1064800000E-02
  8.2722330000E-01   8.0245560000E-01   9.8893520000E-01
  8.2722330000E-01   6.9754440000E-01   4.8893520000E-01
  1.7277670000E-01   3.0245560000E-01   5.1106480000E-01
  5.2644780000E-01   1.6182480000E-01   2.3601000000E-01
  4.7355220000E-01   8.3817520000E-01   7.6399000000E-01
  4.7355220000E-01   6.6182480000E-01   2.6399000000E-01
  5.2644780000E-01   3.3817520000E-01   7.3601000000E-01
  1.2492040000E-01   5.1158830000E-01   1.4811870000E-01
  8.7507960000E-01   4.8841170000E-01   8.5188130000E-01
  8.7507960000E-01   1.1588260000E-02   3.5188130000E-01
  1.2492040000E-01   9.8841180000E-01   6.4811870000E-01
  8.2467770000E-01   4.9556800000E-01   2.5439200000E-01
  1.7532230000E-01   5.0443200000E-01   7.4560800000E-01
  1.7532230000E-01   9.9556800000E-01   2.4560800000E-01
  8.2467770000E-01   4.4320270000E-03   7.5439200000E-01
  5.0112340000E-01   6.8599440000E-01   6.6883500000E-02
  4.9887660000E-01   3.1400560000E-01   9.3311650000E-01
  4.9887660000E-01   1.8599440000E-01   4.3311650000E-01
  5.0112340000E-01   8.1400560000E-01   5.6688350000E-01
  3.2345920000E-01   3.6850770000E-01   2.2004080000E-02
  6.7654080000E-01   6.3149230000E-01   9.7799590000E-01
  6.7654080000E-01   8.6850770000E-01   4.7799590000E-01
  3.2345920000E-01   1.3149230000E-01   5.2200410000E-01
  4.8418470000E-01   8.0868220000E-01   1.1689960000E-01
  5.1581530000E-01   1.9131780000E-01   8.8310040000E-01
  5.1581530000E-01   3.0868220000E-01   3.8310040000E-01
  4.8418470000E-01   6.9131780000E-01   6.1689960000E-01
;
_tcod_database_code              20001868
_tcod_initial_cell_param_db_code 2002075
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2002075.cif
_tcod_initial_coordinate_db_code 2002075
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2002075.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    1.3742
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.592155
_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 6.5760900000E-01 9.8303780000E-01 1.2272790000E-01
C2 3.4239100000E-01 1.6962240000E-02 8.7727210000E-01
C3 3.4239100000E-01 4.8303780000E-01 3.7727210000E-01
C4 6.5760900000E-01 5.1696220000E-01 6.2272790000E-01
C5 6.5776630000E-01 1.6840110000E-01 1.9088760000E-01
C6 3.4223370000E-01 8.3159890000E-01 8.0911240000E-01
C7 3.4223370000E-01 6.6840110000E-01 3.0911240000E-01
C8 6.5776630000E-01 3.3159890000E-01 6.9088760000E-01
C9 8.2592820000E-01 3.5561910000E-01 2.0077900000E-01
C10 1.7407180000E-01 6.4438090000E-01 7.9922100000E-01
C11 1.7407180000E-01 8.5561910000E-01 2.9922100000E-01
C12 8.2592820000E-01 1.4438090000E-01 7.0077900000E-01
C13 9.9557960000E-01 3.6421470000E-01 1.4221570000E-01
C14 4.4204450000E-03 6.3578530000E-01 8.5778430000E-01
C15 4.4204450000E-03 8.6421470000E-01 3.5778430000E-01
C16 9.9557960000E-01 1.3578530000E-01 6.4221570000E-01
C17 9.9625510000E-01 1.8209640000E-01 7.3716630000E-02
C18 3.7449060000E-03 8.1790360000E-01 9.2628340000E-01
C19 3.7449060000E-03 6.8209640000E-01 4.2628340000E-01
C20 9.9625510000E-01 3.1790360000E-01 5.7371660000E-01
C21 8.2865650000E-01 9.8693610000E-01 6.3014040000E-02
C22 1.7134350000E-01 1.3063910000E-02 9.3698600000E-01
C23 1.7134350000E-01 4.8693610000E-01 4.3698600000E-01
C24 8.2865650000E-01 5.1306390000E-01 5.6301400000E-01
C25 1.7277670000E-01 1.9754440000E-01 1.1064800000E-02
C26 8.2722330000E-01 8.0245560000E-01 9.8893520000E-01
C27 8.2722330000E-01 6.9754440000E-01 4.8893520000E-01
C28 1.7277670000E-01 3.0245560000E-01 5.1106480000E-01
H1 5.2644780000E-01 1.6182480000E-01 2.3601000000E-01
H2 4.7355220000E-01 8.3817520000E-01 7.6399000000E-01
H3 4.7355220000E-01 6.6182480000E-01 2.6399000000E-01
H4 5.2644780000E-01 3.3817520000E-01 7.3601000000E-01
H5 1.2492040000E-01 5.1158830000E-01 1.4811870000E-01
H6 8.7507960000E-01 4.8841170000E-01 8.5188130000E-01
H7 8.7507960000E-01 1.1588260000E-02 3.5188130000E-01
H8 1.2492040000E-01 9.8841180000E-01 6.4811870000E-01
H9 8.2467770000E-01 4.9556800000E-01 2.5439200000E-01
H10 1.7532230000E-01 5.0443200000E-01 7.4560800000E-01
H11 1.7532230000E-01 9.9556800000E-01 2.4560800000E-01
H12 8.2467770000E-01 4.4320270000E-03 7.5439200000E-01
H13 5.0112340000E-01 6.8599440000E-01 6.6883500000E-02
H14 4.9887660000E-01 3.1400560000E-01 9.3311650000E-01
H15 4.9887660000E-01 1.8599440000E-01 4.3311650000E-01
H16 5.0112340000E-01 8.1400560000E-01 5.6688350000E-01
O1 3.2345920000E-01 3.6850770000E-01 2.2004080000E-02
O2 6.7654080000E-01 6.3149230000E-01 9.7799590000E-01
O3 6.7654080000E-01 8.6850770000E-01 4.7799590000E-01
O4 3.2345920000E-01 1.3149230000E-01 5.2200410000E-01
O5 4.8418470000E-01 8.0868220000E-01 1.1689960000E-01
O6 5.1581530000E-01 1.9131780000E-01 8.8310040000E-01
O7 5.1581530000E-01 3.0868220000E-01 3.8310040000E-01
O8 4.8418470000E-01 6.9131780000E-01 6.1689960000E-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
