#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001955.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_20001955
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            'C24 H16 O6'
_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                71.2032470488347
_cell_angle_beta                 80.8092480069387
_cell_angle_gamma                75.2662739396255
_cell_formula_units_Z            1
_cell_length_a                   6.98543917745098
_cell_length_b                   6.84170466843683
_cell_length_c                   8.95127692347343
_cell_volume                     390.254
_journal_article_reference       014106
_cod_data_source_file            'data_0150.poscar.cif'
_tcod_computation_log_file
;cod-7030431       7.1181026E+00 2.4341000E+00 3.4320400E+00 3.4272500E-01 3.7747650E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.9848770000E+00  -4.6979840000E-02   7.5144470000E-02
  1.7851570000E+00   6.6044980000E+00  -5.2377700000E-02
  1.3572200000E+00   2.6878020000E+00   8.4296520000E+00
C   H   O  
 24  16   6
Direct
  9.4626140000E-01   5.5707530000E-01   2.2091660000E-01
  5.3738640000E-02   4.4292470000E-01   7.7908340000E-01
  1.8653280000E-02   6.7839960000E-01   7.1850340000E-02
  9.8134670000E-01   3.2160040000E-01   9.2814970000E-01
  9.1990500000E-01   8.1966950000E-01   9.3497520000E-01
  8.0094980000E-02   1.8033050000E-01   6.5024750000E-02
  7.2276440000E-01   8.9349690000E-01   8.9548360000E-01
  2.7723560000E-01   1.0650310000E-01   1.0451640000E-01
  6.8549930000E-01   3.9825910000E-02   7.4763020000E-01
  3.1450070000E-01   9.6017410000E-01   2.5236980000E-01
  8.4088220000E-01   1.1190740000E-01   6.4018850000E-01
  1.5911780000E-01   8.8809260000E-01   3.5981150000E-01
  3.8658900000E-02   3.9897020000E-02   6.7770380000E-01
  9.6134110000E-01   9.6010290000E-01   3.2229620000E-01
  7.1963040000E-02   8.9510230000E-01   8.2482570000E-01
  9.2803700000E-01   1.0489770000E-01   1.7517430000E-01
  2.1975840000E-01   6.7695640000E-01   3.8082460000E-02
  7.8024160000E-01   3.2304360000E-01   9.6191750000E-01
  3.6233810000E-01   5.5827000000E-01   1.4574980000E-01
  6.3766190000E-01   4.4173000000E-01   8.5425020000E-01
  2.9418150000E-01   4.3938430000E-01   2.8873380000E-01
  7.0581850000E-01   5.6061570000E-01   7.1126620000E-01
  4.1945760000E-01   3.0523570000E-01   4.1926810000E-01
  5.8054240000E-01   6.9476430000E-01   5.8073190000E-01
  6.0248760000E-01   8.4210640000E-01   9.7872800000E-01
  3.9751240000E-01   1.5789360000E-01   2.1272020000E-02
  5.3299360000E-01   1.0277690000E-01   7.1784020000E-01
  4.6700640000E-01   8.9722310000E-01   2.8215980000E-01
  8.0961710000E-01   2.2893920000E-01   5.2714490000E-01
  1.9038290000E-01   7.7106080000E-01   4.7285510000E-01
  1.5769630000E-01   9.7470970000E-02   5.9654590000E-01
  8.4230370000E-01   9.0252900000E-01   4.0345410000E-01
  5.1758440000E-01   5.6223610000E-01   1.2401650000E-01
  4.8241560000E-01   4.3776390000E-01   8.7598350000E-01
  5.7298680000E-01   3.1799740000E-01   3.8357550000E-01
  4.2701320000E-01   6.8200260000E-01   6.1642450000E-01
  4.0949460000E-01   1.4030470000E-01   4.4616820000E-01
  5.9050540000E-01   8.5969530000E-01   5.5383180000E-01
  3.6757990000E-01   3.5500990000E-01   5.2605990000E-01
  6.3242010000E-01   6.4499010000E-01   4.7394010000E-01
  9.4999830000E-02   4.3599790000E-01   3.2699600000E-01
  9.0500020000E-01   5.6400210000E-01   6.7300400000E-01
  7.7279840000E-01   5.4384550000E-01   2.6866110000E-01
  2.2720160000E-01   4.5615450000E-01   7.3133890000E-01
  2.5879080000E-01   8.0787140000E-01   8.8788770000E-01
  7.4120920000E-01   1.9212860000E-01   1.1211230000E-01
;
_tcod_database_code              20001955
_tcod_initial_cell_param_db_code 7030431
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/7030431.cif
_tcod_initial_coordinate_db_code 7030431
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/7030431.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.4341
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.774765
_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 9.4626140000E-01 5.5707530000E-01 2.2091660000E-01
C2 5.3738640000E-02 4.4292470000E-01 7.7908340000E-01
C3 1.8653280000E-02 6.7839960000E-01 7.1850340000E-02
C4 9.8134670000E-01 3.2160040000E-01 9.2814970000E-01
C5 9.1990500000E-01 8.1966950000E-01 9.3497520000E-01
C6 8.0094980000E-02 1.8033050000E-01 6.5024750000E-02
C7 7.2276440000E-01 8.9349690000E-01 8.9548360000E-01
C8 2.7723560000E-01 1.0650310000E-01 1.0451640000E-01
C9 6.8549930000E-01 3.9825910000E-02 7.4763020000E-01
C10 3.1450070000E-01 9.6017410000E-01 2.5236980000E-01
C11 8.4088220000E-01 1.1190740000E-01 6.4018850000E-01
C12 1.5911780000E-01 8.8809260000E-01 3.5981150000E-01
C13 3.8658900000E-02 3.9897020000E-02 6.7770380000E-01
C14 9.6134110000E-01 9.6010290000E-01 3.2229620000E-01
C15 7.1963040000E-02 8.9510230000E-01 8.2482570000E-01
C16 9.2803700000E-01 1.0489770000E-01 1.7517430000E-01
C17 2.1975840000E-01 6.7695640000E-01 3.8082460000E-02
C18 7.8024160000E-01 3.2304360000E-01 9.6191750000E-01
C19 3.6233810000E-01 5.5827000000E-01 1.4574980000E-01
C20 6.3766190000E-01 4.4173000000E-01 8.5425020000E-01
C21 2.9418150000E-01 4.3938430000E-01 2.8873380000E-01
C22 7.0581850000E-01 5.6061570000E-01 7.1126620000E-01
C23 4.1945760000E-01 3.0523570000E-01 4.1926810000E-01
C24 5.8054240000E-01 6.9476430000E-01 5.8073190000E-01
H1 6.0248760000E-01 8.4210640000E-01 9.7872800000E-01
H2 3.9751240000E-01 1.5789360000E-01 2.1272020000E-02
H3 5.3299360000E-01 1.0277690000E-01 7.1784020000E-01
H4 4.6700640000E-01 8.9722310000E-01 2.8215980000E-01
H5 8.0961710000E-01 2.2893920000E-01 5.2714490000E-01
H6 1.9038290000E-01 7.7106080000E-01 4.7285510000E-01
H7 1.5769630000E-01 9.7470970000E-02 5.9654590000E-01
H8 8.4230370000E-01 9.0252900000E-01 4.0345410000E-01
H9 5.1758440000E-01 5.6223610000E-01 1.2401650000E-01
H10 4.8241560000E-01 4.3776390000E-01 8.7598350000E-01
H11 5.7298680000E-01 3.1799740000E-01 3.8357550000E-01
H12 4.2701320000E-01 6.8200260000E-01 6.1642450000E-01
H13 4.0949460000E-01 1.4030470000E-01 4.4616820000E-01
H14 5.9050540000E-01 8.5969530000E-01 5.5383180000E-01
H15 3.6757990000E-01 3.5500990000E-01 5.2605990000E-01
H16 6.3242010000E-01 6.4499010000E-01 4.7394010000E-01
O1 9.4999830000E-02 4.3599790000E-01 3.2699600000E-01
O2 9.0500020000E-01 5.6400210000E-01 6.7300400000E-01
O3 7.7279840000E-01 5.4384550000E-01 2.6866110000E-01
O4 2.2720160000E-01 4.5615450000E-01 7.3133890000E-01
O5 2.5879080000E-01 8.0787140000E-01 8.8788770000E-01
O6 7.4120920000E-01 1.9212860000E-01 1.1211230000E-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
