#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001822.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_20001822
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 H20 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                95.080191481703
_cell_angle_beta                 103.727100722233
_cell_angle_gamma                105.039247935044
_cell_formula_units_Z            1
_cell_length_a                   6.35263825725223
_cell_length_b                   7.00244811223347
_cell_length_c                   9.35265405496889
_cell_volume                     385.287
_journal_article_reference       014106
_cod_data_source_file            'data_0017.poscar.cif'
_tcod_computation_log_file
;cod-7151027       6.8810262E+00 2.8472000E+00 3.2397600E+00 4.5017100E-01 3.6899310E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.3520200000E+00   8.6407360000E-02   1.9710790000E-02
 -1.9092680000E+00   6.7354440000E+00   1.5089530000E-01
 -2.2242660000E+00  -1.6914690000E+00   8.9254530000E+00
C   H   O  
 24  20   4
Direct
  6.7022170000E-01   5.0449810000E-01   7.3492460000E-01
  3.2977830000E-01   4.9550190000E-01   2.6507540000E-01
  8.0313430000E-01   4.9432920000E-01   6.1899250000E-01
  1.9686570000E-01   5.0567080000E-01   3.8100750000E-01
  5.0788400000E-02   6.1544890000E-01   6.9996320000E-01
  9.4921160000E-01   3.8455110000E-01   3.0003680000E-01
  3.9388830000E-01   9.8120240000E-01   1.9968060000E-01
  6.0611170000E-01   1.8797640000E-02   8.0031940000E-01
  3.8313200000E-01   6.0529690000E-02   3.3853390000E-01
  6.1686800000E-01   9.3947030000E-01   6.6146610000E-01
  1.7599330000E-01   1.7108250000E-02   3.7424060000E-01
  8.2400670000E-01   9.8289170000E-01   6.2575940000E-01
  9.7965700000E-01   8.9625760000E-01   2.7013040000E-01
  2.0343070000E-02   1.0374240000E-01   7.2986960000E-01
  7.7040020000E-01   6.8271800000E-01   1.5414680000E-02
  2.2959980000E-01   3.1728200000E-01   9.8458540000E-01
  9.8448220000E-01   8.1610890000E-01   1.2826990000E-01
  1.5517850000E-02   1.8389110000E-01   8.7173010000E-01
  1.9548530000E-01   8.6259520000E-01   9.7393390000E-02
  8.0451470000E-01   1.3740480000E-01   9.0260660000E-01
  3.3534530000E-02   6.8319900000E-01   8.5191020000E-01
  9.6646540000E-01   3.1680100000E-01   1.4808980000E-01
  8.2354330000E-01   6.2507740000E-01   8.7268560000E-01
  1.7645670000E-01   3.7492260000E-01   1.2731440000E-01
  7.2963940000E-01   5.5437520000E-01   5.2133760000E-01
  2.7036060000E-01   4.4562480000E-01   4.7866240000E-01
  7.8896110000E-01   3.3794100000E-01   5.8286950000E-01
  2.1103890000E-01   6.6205900000E-01   4.1713050000E-01
  1.7008090000E-01   5.2671180000E-01   7.0564730000E-01
  8.2991910000E-01   4.7328820000E-01   2.9435270000E-01
  1.1320620000E-01   7.4461270000E-01   6.4759430000E-01
  8.8679380000E-01   2.5538730000E-01   3.5240570000E-01
  5.5066850000E-01   1.1868680000E-02   1.6777520000E-01
  4.4933150000E-01   9.8813130000E-01   8.3222480000E-01
  5.3457230000E-01   1.5587470000E-01   4.1837980000E-01
  4.6542770000E-01   8.4412530000E-01   5.8162020000E-01
  1.6980930000E-01   8.1053810000E-02   4.8230480000E-01
  8.3019070000E-01   9.1894620000E-01   5.1769520000E-01
  8.1832770000E-01   8.5962760000E-01   2.9667240000E-01
  1.8167230000E-01   1.4037240000E-01   7.0332760000E-01
  6.9766660000E-01   5.5080280000E-01   6.1635240000E-02
  3.0233340000E-01   4.4919720000E-01   9.3836480000E-01
  6.3894510000E-01   7.6021520000E-01   9.9515320000E-01
  3.6105490000E-01   2.3978480000E-01   4.8467450000E-03
  2.2414240000E-01   7.9456140000E-01   9.5730190000E-01
  7.7585760000E-01   2.0543860000E-01   4.2698120000E-02
  4.6408880000E-01   4.1958870000E-01   7.1240630000E-01
  5.3591120000E-01   5.8041130000E-01   2.8759370000E-01
;
_tcod_database_code              20001822
_tcod_initial_cell_param_db_code 7151027
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/7151027.cif
_tcod_initial_coordinate_db_code 7151027
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/7151027.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.8472
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.689931
_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 6.7022170000E-01 5.0449810000E-01 7.3492460000E-01
C2 3.2977830000E-01 4.9550190000E-01 2.6507540000E-01
C3 8.0313430000E-01 4.9432920000E-01 6.1899250000E-01
C4 1.9686570000E-01 5.0567080000E-01 3.8100750000E-01
C5 5.0788400000E-02 6.1544890000E-01 6.9996320000E-01
C6 9.4921160000E-01 3.8455110000E-01 3.0003680000E-01
C7 3.9388830000E-01 9.8120240000E-01 1.9968060000E-01
C8 6.0611170000E-01 1.8797640000E-02 8.0031940000E-01
C9 3.8313200000E-01 6.0529690000E-02 3.3853390000E-01
C10 6.1686800000E-01 9.3947030000E-01 6.6146610000E-01
C11 1.7599330000E-01 1.7108250000E-02 3.7424060000E-01
C12 8.2400670000E-01 9.8289170000E-01 6.2575940000E-01
C13 9.7965700000E-01 8.9625760000E-01 2.7013040000E-01
C14 2.0343070000E-02 1.0374240000E-01 7.2986960000E-01
C15 7.7040020000E-01 6.8271800000E-01 1.5414680000E-02
C16 2.2959980000E-01 3.1728200000E-01 9.8458540000E-01
C17 9.8448220000E-01 8.1610890000E-01 1.2826990000E-01
C18 1.5517850000E-02 1.8389110000E-01 8.7173010000E-01
C19 1.9548530000E-01 8.6259520000E-01 9.7393390000E-02
C20 8.0451470000E-01 1.3740480000E-01 9.0260660000E-01
C21 3.3534530000E-02 6.8319900000E-01 8.5191020000E-01
C22 9.6646540000E-01 3.1680100000E-01 1.4808980000E-01
C23 8.2354330000E-01 6.2507740000E-01 8.7268560000E-01
C24 1.7645670000E-01 3.7492260000E-01 1.2731440000E-01
H1 7.2963940000E-01 5.5437520000E-01 5.2133760000E-01
H2 2.7036060000E-01 4.4562480000E-01 4.7866240000E-01
H3 7.8896110000E-01 3.3794100000E-01 5.8286950000E-01
H4 2.1103890000E-01 6.6205900000E-01 4.1713050000E-01
H5 1.7008090000E-01 5.2671180000E-01 7.0564730000E-01
H6 8.2991910000E-01 4.7328820000E-01 2.9435270000E-01
H7 1.1320620000E-01 7.4461270000E-01 6.4759430000E-01
H8 8.8679380000E-01 2.5538730000E-01 3.5240570000E-01
H9 5.5066850000E-01 1.1868680000E-02 1.6777520000E-01
H10 4.4933150000E-01 9.8813130000E-01 8.3222480000E-01
H11 5.3457230000E-01 1.5587470000E-01 4.1837980000E-01
H12 4.6542770000E-01 8.4412530000E-01 5.8162020000E-01
H13 1.6980930000E-01 8.1053810000E-02 4.8230480000E-01
H14 8.3019070000E-01 9.1894620000E-01 5.1769520000E-01
H15 8.1832770000E-01 8.5962760000E-01 2.9667240000E-01
H16 1.8167230000E-01 1.4037240000E-01 7.0332760000E-01
H17 6.9766660000E-01 5.5080280000E-01 6.1635240000E-02
H18 3.0233340000E-01 4.4919720000E-01 9.3836480000E-01
H19 6.3894510000E-01 7.6021520000E-01 9.9515320000E-01
H20 3.6105490000E-01 2.3978480000E-01 4.8467450000E-03
O1 2.2414240000E-01 7.9456140000E-01 9.5730190000E-01
O2 7.7585760000E-01 2.0543860000E-01 4.2698120000E-02
O3 4.6408880000E-01 4.1958870000E-01 7.1240630000E-01
O4 5.3591120000E-01 5.8041130000E-01 2.8759370000E-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
