#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001918.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_20001918
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
_cell_angle_beta                 102.178093118032
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.70838992954677
_cell_length_b                   3.618662
_cell_length_c                   15.482484794299
_cell_volume                     422.151
_journal_article_reference       014106
_cod_data_source_file            'data_0113.poscar.cif'
_tcod_computation_log_file
;cod-2105561       7.3586655E+00 1.7910000E+00 3.6140500E+00 4.6982300E-01 4.0838730E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  7.7083310000E+00   0.0000000000E+00   3.0141340000E-02
  0.0000000000E+00   3.6186620000E+00   0.0000000000E+00
 -3.3251990000E+00   0.0000000000E+00   1.5121190000E+01
C   H   O  
 28  16   4
Direct
  3.5267680000E-01   2.7460230000E-01   5.2250780000E-02
  6.4732320000E-01   7.2539770000E-01   9.4774920000E-01
  6.4732320000E-01   7.7460230000E-01   4.4774920000E-01
  3.5267680000E-01   2.2539770000E-01   5.5225080000E-01
  4.1392070000E-01   4.2645240000E-01   1.3583390000E-01
  5.8607930000E-01   5.7354760000E-01   8.6416610000E-01
  5.8607930000E-01   9.2645240000E-01   3.6416610000E-01
  4.1392070000E-01   7.3547580000E-02   6.3583390000E-01
  3.0144000000E-01   4.4036290000E-01   1.9588030000E-01
  6.9856000000E-01   5.5963710000E-01   8.0411970000E-01
  6.9856000000E-01   9.4036290000E-01   3.0411970000E-01
  3.0144000000E-01   5.9637080000E-02   6.9588030000E-01
  1.2851130000E-01   3.0506050000E-01   1.7204880000E-01
  8.7148870000E-01   6.9493950000E-01   8.2795120000E-01
  8.7148870000E-01   8.0506050000E-01   3.2795120000E-01
  1.2851130000E-01   1.9493950000E-01   6.7204880000E-01
  6.5297660000E-02   1.5634000000E-01   8.7718700000E-02
  9.3470230000E-01   8.4366000000E-01   9.1228130000E-01
  9.3470230000E-01   6.5634000000E-01   4.1228130000E-01
  6.5297660000E-02   3.4366000000E-01   5.8771870000E-01
  1.7909960000E-01   1.4152390000E-01   2.7011180000E-02
  8.2090040000E-01   8.5847610000E-01   9.7298880000E-01
  8.2090040000E-01   6.4152390000E-01   4.7298880000E-01
  1.7909960000E-01   3.5847610000E-01   5.2701120000E-01
  8.8109820000E-01   1.3932580000E-02   6.3166900000E-02
  1.1890180000E-01   9.8606740000E-01   9.3683310000E-01
  1.1890180000E-01   5.1393260000E-01   4.3683310000E-01
  8.8109820000E-01   4.8606740000E-01   5.6316690000E-01
  4.3789420000E-01   2.5651310000E-01   5.4193210000E-03
  5.6210580000E-01   7.4348690000E-01   9.9458070000E-01
  5.6210580000E-01   7.5651310000E-01   4.9458070000E-01
  4.3789420000E-01   2.4348690000E-01   5.0541930000E-01
  5.4808000000E-01   5.3372740000E-01   1.5320360000E-01
  4.5192000000E-01   4.6627260000E-01   8.4679640000E-01
  4.5192000000E-01   3.3727440000E-02   3.4679640000E-01
  5.4808000000E-01   9.6627260000E-01   6.5320360000E-01
  3.4608060000E-01   5.5608250000E-01   2.6103050000E-01
  6.5391940000E-01   4.4391750000E-01   7.3896950000E-01
  6.5391940000E-01   5.6082510000E-02   2.3896950000E-01
  3.4608060000E-01   9.4391750000E-01   7.6103050000E-01
  4.1422840000E-02   3.1644590000E-01   2.1843960000E-01
  9.5857720000E-01   6.8355410000E-01   7.8156040000E-01
  9.5857720000E-01   8.1644590000E-01   2.8156040000E-01
  4.1422840000E-02   1.8355410000E-01   7.1843960000E-01
  7.8020910000E-01   2.2865080000E-02   1.1634630000E-01
  2.1979090000E-01   9.7713490000E-01   8.8365370000E-01
  2.1979090000E-01   5.2286510000E-01   3.8365370000E-01
  7.8020910000E-01   4.7713490000E-01   6.1634630000E-01
;
_tcod_database_code              20001918
_tcod_initial_cell_param_db_code 2105561
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2105561.cif
_tcod_initial_coordinate_db_code 2105561
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2105561.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    1.791
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.083873
_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 3.5267680000E-01 2.7460230000E-01 5.2250780000E-02
C2 6.4732320000E-01 7.2539770000E-01 9.4774920000E-01
C3 6.4732320000E-01 7.7460230000E-01 4.4774920000E-01
C4 3.5267680000E-01 2.2539770000E-01 5.5225080000E-01
C5 4.1392070000E-01 4.2645240000E-01 1.3583390000E-01
C6 5.8607930000E-01 5.7354760000E-01 8.6416610000E-01
C7 5.8607930000E-01 9.2645240000E-01 3.6416610000E-01
C8 4.1392070000E-01 7.3547580000E-02 6.3583390000E-01
C9 3.0144000000E-01 4.4036290000E-01 1.9588030000E-01
C10 6.9856000000E-01 5.5963710000E-01 8.0411970000E-01
C11 6.9856000000E-01 9.4036290000E-01 3.0411970000E-01
C12 3.0144000000E-01 5.9637080000E-02 6.9588030000E-01
C13 1.2851130000E-01 3.0506050000E-01 1.7204880000E-01
C14 8.7148870000E-01 6.9493950000E-01 8.2795120000E-01
C15 8.7148870000E-01 8.0506050000E-01 3.2795120000E-01
C16 1.2851130000E-01 1.9493950000E-01 6.7204880000E-01
C17 6.5297660000E-02 1.5634000000E-01 8.7718700000E-02
C18 9.3470230000E-01 8.4366000000E-01 9.1228130000E-01
C19 9.3470230000E-01 6.5634000000E-01 4.1228130000E-01
C20 6.5297660000E-02 3.4366000000E-01 5.8771870000E-01
C21 1.7909960000E-01 1.4152390000E-01 2.7011180000E-02
C22 8.2090040000E-01 8.5847610000E-01 9.7298880000E-01
C23 8.2090040000E-01 6.4152390000E-01 4.7298880000E-01
C24 1.7909960000E-01 3.5847610000E-01 5.2701120000E-01
C25 8.8109820000E-01 1.3932580000E-02 6.3166900000E-02
C26 1.1890180000E-01 9.8606740000E-01 9.3683310000E-01
C27 1.1890180000E-01 5.1393260000E-01 4.3683310000E-01
C28 8.8109820000E-01 4.8606740000E-01 5.6316690000E-01
H1 4.3789420000E-01 2.5651310000E-01 5.4193210000E-03
H2 5.6210580000E-01 7.4348690000E-01 9.9458070000E-01
H3 5.6210580000E-01 7.5651310000E-01 4.9458070000E-01
H4 4.3789420000E-01 2.4348690000E-01 5.0541930000E-01
H5 5.4808000000E-01 5.3372740000E-01 1.5320360000E-01
H6 4.5192000000E-01 4.6627260000E-01 8.4679640000E-01
H7 4.5192000000E-01 3.3727440000E-02 3.4679640000E-01
H8 5.4808000000E-01 9.6627260000E-01 6.5320360000E-01
H9 3.4608060000E-01 5.5608250000E-01 2.6103050000E-01
H10 6.5391940000E-01 4.4391750000E-01 7.3896950000E-01
H11 6.5391940000E-01 5.6082510000E-02 2.3896950000E-01
H12 3.4608060000E-01 9.4391750000E-01 7.6103050000E-01
H13 4.1422840000E-02 3.1644590000E-01 2.1843960000E-01
H14 9.5857720000E-01 6.8355410000E-01 7.8156040000E-01
H15 9.5857720000E-01 8.1644590000E-01 2.8156040000E-01
H16 4.1422840000E-02 1.8355410000E-01 7.1843960000E-01
O1 7.8020910000E-01 2.2865080000E-02 1.1634630000E-01
O2 2.1979090000E-01 9.7713490000E-01 8.8365370000E-01
O3 2.1979090000E-01 5.2286510000E-01 3.8365370000E-01
O4 7.8020910000E-01 4.7713490000E-01 6.1634630000E-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
