#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001812.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_20001812
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 O4'
_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                90.0007269764414
_cell_angle_beta                 91.615372008477
_cell_angle_gamma                89.9985028305661
_cell_formula_units_Z            1
_cell_length_a                   8.73538644734132
_cell_length_b                   3.59146000037185
_cell_length_c                   13.0990458120129
_cell_volume                     410.790
_journal_article_reference       014106
_cod_data_source_file            'data_0007.poscar.cif'
_tcod_computation_log_file
;cod-2000852       7.2960613E+00 1.7908000E+00 3.6403200E+00 2.9782900E-01 3.9381490E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  8.7346560000E+00   1.1394740000E-04   1.1296430000E-01
  4.7272580000E-05   3.5914600000E+00  -2.0886300000E-05
 -5.3855590000E-01  -8.3000000000E-05   1.3087970000E+01
C   H   O  
 28  16   4
Direct
  6.3343120000E-01   2.9586100000E-01   9.2828020000E-01
  3.6656850000E-01   7.0413970000E-01   7.1719880000E-02
  8.6655950000E-01   7.9585900000E-01   5.7172040000E-01
  1.3344040000E-01   2.0414060000E-01   4.2827960000E-01
  7.4553780000E-01   3.4554200000E-01   8.6184410000E-01
  2.5446260000E-01   6.5445860000E-01   1.3815560000E-01
  7.5446170000E-01   8.4553680000E-01   6.3815350000E-01
  2.4553830000E-01   1.5446220000E-01   3.6184660000E-01
  9.0147030000E-01   2.2752410000E-01   8.8561070000E-01
  9.8529780000E-02   7.7247650000E-01   1.1438910000E-01
  5.9852710000E-01   7.2751930000E-01   6.1439100000E-01
  4.0147290000E-01   2.7247940000E-01   3.8560920000E-01
  9.2601420000E-01   6.2104700000E-02   9.8378270000E-01
  7.3985710000E-02   9.3789600000E-01   1.6217360000E-02
  5.7398580000E-01   5.6210120000E-01   5.1621690000E-01
  4.2601460000E-01   4.3789760000E-01   4.8378330000E-01
  8.0453880000E-01   1.4484380000E-02   5.2065120000E-02
  1.9546110000E-01   9.8551650000E-01   9.4793480000E-01
  6.9546040000E-01   5.1448210000E-01   4.4793420000E-01
  3.0453970000E-01   4.8551730000E-01   5.5206600000E-01
  2.4817580000E-02   2.6594690000E-01   8.2143770000E-01
  9.7518240000E-01   7.3405350000E-01   1.7856220000E-01
  4.7518110000E-01   7.6594230000E-01   6.7856410000E-01
  5.2481890000E-01   2.3405670000E-01   3.2143610000E-01
  1.7301080000E-01   1.4824930000E-01   8.5320320000E-01
  8.2698930000E-01   8.5175130000E-01   1.4679670000E-01
  3.2698940000E-01   6.4824680000E-01   6.4679960000E-01
  6.7301060000E-01   3.5175300000E-01   3.5320050000E-01
  5.1560830000E-01   3.7713790000E-01   9.1580310000E-01
  4.8439180000E-01   6.2286310000E-01   8.4196870000E-02
  9.8438730000E-01   8.7714390000E-01   5.8419500000E-01
  1.5612750000E-02   1.2285720000E-01   4.1580500000E-01
  7.1679530000E-01   4.7714540000E-01   7.8992410000E-01
  2.8320480000E-01   5.2285410000E-01   2.1007580000E-01
  7.8319910000E-01   9.7715040000E-01   7.1007670000E-01
  2.1680090000E-01   2.2849090000E-02   2.8992340000E-01
  7.8081420000E-03   3.9413810000E-01   7.4688720000E-01
  9.9219190000E-01   6.0586200000E-01   2.5311270000E-01
  4.9218890000E-01   8.9413460000E-01   7.5311540000E-01
  5.0781100000E-01   1.0586440000E-01   2.4688460000E-01
  2.6973580000E-01   1.8660620000E-01   8.0435110000E-01
  7.3026420000E-01   8.1339390000E-01   1.9564880000E-01
  2.3026460000E-01   6.8660230000E-01   6.9565300000E-01
  7.6973530000E-01   3.1339800000E-01   3.0434690000E-01
  6.5596040000E-01   1.3471260000E-01   2.4393610000E-02
  3.4403960000E-01   8.6528870000E-01   9.7560630000E-01
  8.4403780000E-01   6.3470650000E-01   4.7560500000E-01
  1.5596200000E-01   3.6529310000E-01   5.2439510000E-01
;
_tcod_database_code              20001812
_tcod_initial_cell_param_db_code 2000852
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2000852.cif
_tcod_initial_coordinate_db_code 2000852
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2000852.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    1.7908
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.938149
_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 6.3343120000E-01 2.9586100000E-01 9.2828020000E-01
C2 3.6656850000E-01 7.0413970000E-01 7.1719880000E-02
C3 8.6655950000E-01 7.9585900000E-01 5.7172040000E-01
C4 1.3344040000E-01 2.0414060000E-01 4.2827960000E-01
C5 7.4553780000E-01 3.4554200000E-01 8.6184410000E-01
C6 2.5446260000E-01 6.5445860000E-01 1.3815560000E-01
C7 7.5446170000E-01 8.4553680000E-01 6.3815350000E-01
C8 2.4553830000E-01 1.5446220000E-01 3.6184660000E-01
C9 9.0147030000E-01 2.2752410000E-01 8.8561070000E-01
C10 9.8529780000E-02 7.7247650000E-01 1.1438910000E-01
C11 5.9852710000E-01 7.2751930000E-01 6.1439100000E-01
C12 4.0147290000E-01 2.7247940000E-01 3.8560920000E-01
C13 9.2601420000E-01 6.2104700000E-02 9.8378270000E-01
C14 7.3985710000E-02 9.3789600000E-01 1.6217360000E-02
C15 5.7398580000E-01 5.6210120000E-01 5.1621690000E-01
C16 4.2601460000E-01 4.3789760000E-01 4.8378330000E-01
C17 8.0453880000E-01 1.4484380000E-02 5.2065120000E-02
C18 1.9546110000E-01 9.8551650000E-01 9.4793480000E-01
C19 6.9546040000E-01 5.1448210000E-01 4.4793420000E-01
C20 3.0453970000E-01 4.8551730000E-01 5.5206600000E-01
C21 2.4817580000E-02 2.6594690000E-01 8.2143770000E-01
C22 9.7518240000E-01 7.3405350000E-01 1.7856220000E-01
C23 4.7518110000E-01 7.6594230000E-01 6.7856410000E-01
C24 5.2481890000E-01 2.3405670000E-01 3.2143610000E-01
C25 1.7301080000E-01 1.4824930000E-01 8.5320320000E-01
C26 8.2698930000E-01 8.5175130000E-01 1.4679670000E-01
C27 3.2698940000E-01 6.4824680000E-01 6.4679960000E-01
C28 6.7301060000E-01 3.5175300000E-01 3.5320050000E-01
H1 5.1560830000E-01 3.7713790000E-01 9.1580310000E-01
H2 4.8439180000E-01 6.2286310000E-01 8.4196870000E-02
H3 9.8438730000E-01 8.7714390000E-01 5.8419500000E-01
H4 1.5612750000E-02 1.2285720000E-01 4.1580500000E-01
H5 7.1679530000E-01 4.7714540000E-01 7.8992410000E-01
H6 2.8320480000E-01 5.2285410000E-01 2.1007580000E-01
H7 7.8319910000E-01 9.7715040000E-01 7.1007670000E-01
H8 2.1680090000E-01 2.2849090000E-02 2.8992340000E-01
H9 7.8081420000E-03 3.9413810000E-01 7.4688720000E-01
H10 9.9219190000E-01 6.0586200000E-01 2.5311270000E-01
H11 4.9218890000E-01 8.9413460000E-01 7.5311540000E-01
H12 5.0781100000E-01 1.0586440000E-01 2.4688460000E-01
H13 2.6973580000E-01 1.8660620000E-01 8.0435110000E-01
H14 7.3026420000E-01 8.1339390000E-01 1.9564880000E-01
H15 2.3026460000E-01 6.8660230000E-01 6.9565300000E-01
H16 7.6973530000E-01 3.1339800000E-01 3.0434690000E-01
O1 6.5596040000E-01 1.3471260000E-01 2.4393610000E-02
O2 3.4403960000E-01 8.6528870000E-01 9.7560630000E-01
O3 8.4403780000E-01 6.3470650000E-01 4.7560500000E-01
O4 1.5596200000E-01 3.6529310000E-01 5.2439510000E-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
