#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001951.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_20001951
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 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                 98.4146258899603
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.65797474967171
_cell_length_b                   5.857174
_cell_length_c                   14.6677362756016
_cell_volume                     395.866
_journal_article_reference       014106
_cod_data_source_file            'data_0146.poscar.cif'
_tcod_computation_log_file
;cod-4024277       7.1092397E+00 9.8880000E-01 4.2072800E+00 1.1081800E+00 5.3154600E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.6525640000E+00   0.0000000000E+00  -2.2444820000E-01
  0.0000000000E+00   5.8571740000E+00   0.0000000000E+00
 -1.4447500000E+00   0.0000000000E+00   1.4596410000E+01
C   H   O  
 24  16   8
Direct
  2.9123590000E-01   7.6577580000E-01   2.0820930000E-02
  7.0876410000E-01   2.3422420000E-01   9.7917910000E-01
  2.0876410000E-01   2.6577580000E-01   4.7917910000E-01
  7.9123590000E-01   7.3422420000E-01   5.2082090000E-01
  1.9885550000E-01   4.7192060000E-01   1.3043640000E-01
  8.0114450000E-01   5.2807940000E-01   8.6956360000E-01
  3.0114450000E-01   9.7192060000E-01   3.6956360000E-01
  6.9885550000E-01   2.8079410000E-02   6.3043640000E-01
  4.1400090000E-02   3.8634230000E-01   2.0175760000E-01
  9.5859990000E-01   6.1365770000E-01   7.9824240000E-01
  4.5859990000E-01   8.8634230000E-01   2.9824240000E-01
  5.4140010000E-01   1.1365770000E-01   7.0175760000E-01
  3.8248980000E-01   3.2226940000E-01   9.2928520000E-02
  6.1751020000E-01   6.7773060000E-01   9.0707150000E-01
  1.1751020000E-01   8.2226940000E-01   4.0707150000E-01
  8.8248980000E-01   1.7773060000E-01   5.9292850000E-01
  4.7553160000E-01   6.1345790000E-01   9.8159150000E-01
  5.2446840000E-01   3.8654210000E-01   1.8408540000E-02
  2.4468380000E-02   1.1345790000E-01   5.1840850000E-01
  9.7553160000E-01   8.8654210000E-01   4.8159150000E-01
  1.5717510000E-01   6.9930330000E-01   9.4243850000E-02
  8.4282490000E-01   3.0069670000E-01   9.0575610000E-01
  3.4282490000E-01   1.9930330000E-01   4.0575610000E-01
  6.5717510000E-01   8.0069670000E-01   5.9424390000E-01
  7.4023540000E-02   2.0577270000E-01   2.1982350000E-01
  9.2597650000E-01   7.9422730000E-01   7.8017650000E-01
  4.2597650000E-01   7.0577270000E-01   2.8017650000E-01
  5.7402350000E-01   2.9422730000E-01   7.1982350000E-01
  4.1535330000E-01   1.5270800000E-01   1.2175350000E-01
  5.8464670000E-01   8.4729200000E-01   8.7824650000E-01
  8.4646740000E-02   6.5270800000E-01   3.7824650000E-01
  9.1535330000E-01   3.4729200000E-01   6.2175350000E-01
  8.8503990000E-01   7.8547970000E-01   1.7870800000E-01
  1.1496010000E-01   2.1452030000E-01   8.2129200000E-01
  6.1496010000E-01   2.8547970000E-01   3.2129200000E-01
  3.8503990000E-01   7.1452030000E-01   6.7870800000E-01
  2.4830180000E-01   9.3252700000E-01   9.9036390000E-01
  7.5169820000E-01   6.7473040000E-02   9.6361440000E-03
  2.5169820000E-01   4.3252700000E-01   5.0963610000E-01
  7.4830180000E-01   5.6747300000E-01   4.9036390000E-01
  9.8386490000E-01   8.5543810000E-01   1.3022290000E-01
  1.6135050000E-02   1.4456190000E-01   8.6977710000E-01
  5.1613510000E-01   3.5543810000E-01   3.6977710000E-01
  4.8386490000E-01   6.4456190000E-01   6.3022290000E-01
  8.6736300000E-01   5.0251410000E-01   2.3969630000E-01
  1.3263700000E-01   4.9748590000E-01   7.6030370000E-01
  6.3263700000E-01   2.5141290000E-03   2.6030370000E-01
  3.6736300000E-01   9.9748590000E-01   7.3969630000E-01
;
_tcod_database_code              20001951
_tcod_initial_cell_param_db_code 4024277
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4024277.cif
_tcod_initial_coordinate_db_code 4024277
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4024277.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    9.8880000E-01
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         5.31546
_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 2.9123590000E-01 7.6577580000E-01 2.0820930000E-02
C2 7.0876410000E-01 2.3422420000E-01 9.7917910000E-01
C3 2.0876410000E-01 2.6577580000E-01 4.7917910000E-01
C4 7.9123590000E-01 7.3422420000E-01 5.2082090000E-01
C5 1.9885550000E-01 4.7192060000E-01 1.3043640000E-01
C6 8.0114450000E-01 5.2807940000E-01 8.6956360000E-01
C7 3.0114450000E-01 9.7192060000E-01 3.6956360000E-01
C8 6.9885550000E-01 2.8079410000E-02 6.3043640000E-01
C9 4.1400090000E-02 3.8634230000E-01 2.0175760000E-01
C10 9.5859990000E-01 6.1365770000E-01 7.9824240000E-01
C11 4.5859990000E-01 8.8634230000E-01 2.9824240000E-01
C12 5.4140010000E-01 1.1365770000E-01 7.0175760000E-01
C13 3.8248980000E-01 3.2226940000E-01 9.2928520000E-02
C14 6.1751020000E-01 6.7773060000E-01 9.0707150000E-01
C15 1.1751020000E-01 8.2226940000E-01 4.0707150000E-01
C16 8.8248980000E-01 1.7773060000E-01 5.9292850000E-01
C17 4.7553160000E-01 6.1345790000E-01 9.8159150000E-01
C18 5.2446840000E-01 3.8654210000E-01 1.8408540000E-02
C19 2.4468380000E-02 1.1345790000E-01 5.1840850000E-01
C20 9.7553160000E-01 8.8654210000E-01 4.8159150000E-01
C21 1.5717510000E-01 6.9930330000E-01 9.4243850000E-02
C22 8.4282490000E-01 3.0069670000E-01 9.0575610000E-01
C23 3.4282490000E-01 1.9930330000E-01 4.0575610000E-01
C24 6.5717510000E-01 8.0069670000E-01 5.9424390000E-01
H1 7.4023540000E-02 2.0577270000E-01 2.1982350000E-01
H2 9.2597650000E-01 7.9422730000E-01 7.8017650000E-01
H3 4.2597650000E-01 7.0577270000E-01 2.8017650000E-01
H4 5.7402350000E-01 2.9422730000E-01 7.1982350000E-01
H5 4.1535330000E-01 1.5270800000E-01 1.2175350000E-01
H6 5.8464670000E-01 8.4729200000E-01 8.7824650000E-01
H7 8.4646740000E-02 6.5270800000E-01 3.7824650000E-01
H8 9.1535330000E-01 3.4729200000E-01 6.2175350000E-01
H9 8.8503990000E-01 7.8547970000E-01 1.7870800000E-01
H10 1.1496010000E-01 2.1452030000E-01 8.2129200000E-01
H11 6.1496010000E-01 2.8547970000E-01 3.2129200000E-01
H12 3.8503990000E-01 7.1452030000E-01 6.7870800000E-01
H13 2.4830180000E-01 9.3252700000E-01 9.9036390000E-01
H14 7.5169820000E-01 6.7473040000E-02 9.6361440000E-03
H15 2.5169820000E-01 4.3252700000E-01 5.0963610000E-01
H16 7.4830180000E-01 5.6747300000E-01 4.9036390000E-01
O1 9.8386490000E-01 8.5543810000E-01 1.3022290000E-01
O2 1.6135050000E-02 1.4456190000E-01 8.6977710000E-01
O3 5.1613510000E-01 3.5543810000E-01 3.6977710000E-01
O4 4.8386490000E-01 6.4456190000E-01 6.3022290000E-01
O5 8.6736300000E-01 5.0251410000E-01 2.3969630000E-01
O6 1.3263700000E-01 4.9748590000E-01 7.6030370000E-01
O7 6.3263700000E-01 2.5141290000E-03 2.6030370000E-01
O8 3.6736300000E-01 9.9748590000E-01 7.3969630000E-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
