#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001853.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_20001853
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            'C16 H14 O10'
_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                88.2788157767286
_cell_angle_beta                 92.9583492281673
_cell_angle_gamma                115.62858827656
_cell_formula_units_Z            1
_cell_length_a                   5.99395458224355
_cell_length_b                   5.48044011041708
_cell_length_c                   10.8462824426864
_cell_volume                     320.802
_journal_article_reference       014106
_cod_data_source_file            'data_0048.poscar.cif'
_tcod_computation_log_file
;cod-2220814       6.8487278E+00 2.1574000E+00 3.5401200E+00 1.2628000E+00 4.8029200E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.9934210000E+00   2.3102530000E-02  -7.6567120000E-02
 -2.3868520000E+00   4.9283540000E+00   2.2245940000E-01
 -4.2015850000E-01  -3.3020810000E-01   1.0833110000E+01
C   H   O  
 16  14  10
Direct
  9.8435070000E-01   7.5992370000E-01   3.7313430000E-01
  1.5649290000E-02   2.4007630000E-01   6.2686570000E-01
  9.3826190000E-01   7.6597610000E-01   2.3668960000E-01
  6.1738080000E-02   2.3402390000E-01   7.6331040000E-01
  2.9758720000E-02   6.2868110000E-01   1.6338160000E-01
  9.7024130000E-01   3.7131890000E-01   8.3661840000E-01
  9.5434280000E-01   5.7724970000E-01   3.7933350000E-02
  4.5657160000E-02   4.2275030000E-01   9.6206660000E-01
  7.8866680000E-01   6.7559710000E-01   9.8746150000E-01
  2.1133320000E-01   3.2440290000E-01   1.2538460000E-02
  7.0436500000E-01   8.2128470000E-01   5.8827080000E-02
  2.9563500000E-01   1.7871530000E-01   9.4117290000E-01
  7.7702350000E-01   8.7060790000E-01   1.8339830000E-01
  2.2297650000E-01   1.2939210000E-01   8.1660170000E-01
  7.0149430000E-01   4.8264010000E-02   2.5326930000E-01
  2.9850570000E-01   9.5173600000E-01   7.4673070000E-01
  4.6027800000E-01   1.9893920000E-01   2.5591760000E-01
  5.3972200000E-01   8.0106080000E-01   7.4408240000E-01
  2.4034910000E-01   3.2439780000E-01   3.8044760000E-01
  7.5965090000E-01   6.7560220000E-01   6.1955240000E-01
  5.2130890000E-01   5.1517000000E-01   3.7206310000E-01
  4.7869110000E-01   4.8483000000E-01   6.2793690000E-01
  1.5501740000E-01   5.5549910000E-01   2.0716540000E-01
  8.4498260000E-01   4.4450090000E-01   7.9283460000E-01
  7.2618330000E-01   6.4276850000E-01   8.9176570000E-01
  2.7381670000E-01   3.5723150000E-01   1.0823430000E-01
  5.8332440000E-01   9.0037150000E-01   1.5905490000E-02
  4.1667560000E-01   9.9628530000E-02   9.8409450000E-01
  2.2964420000E-01   8.1115450000E-01   5.0237110000E-01
  7.7035580000E-01   1.8884550000E-01   4.9762890000E-01
  2.1934390000E-01   8.2335190000E-01   4.0992420000E-01
  7.8065610000E-01   1.7664810000E-01   5.9007580000E-01
  8.1307630000E-01   6.8576860000E-01   4.4575380000E-01
  1.8692370000E-01   3.1423140000E-01   5.5424620000E-01
  8.1548390000E-01   1.6509770000E-01   3.4923740000E-01
  1.8451610000E-01   8.3490230000E-01   6.5076260000E-01
  5.1163680000E-01   8.4025100000E-02   2.0116540000E-01
  4.8836320000E-01   9.1597480000E-01   7.9883460000E-01
  3.7335750000E-01   3.9648750000E-01   3.2155110000E-01
  6.2664250000E-01   6.0351250000E-01   6.7844890000E-01
;
_tcod_database_code              20001853
_tcod_initial_cell_param_db_code 2220814
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2220814.cif
_tcod_initial_coordinate_db_code 2220814
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2220814.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.1574
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.80292
_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 9.8435070000E-01 7.5992370000E-01 3.7313430000E-01
C2 1.5649290000E-02 2.4007630000E-01 6.2686570000E-01
C3 9.3826190000E-01 7.6597610000E-01 2.3668960000E-01
C4 6.1738080000E-02 2.3402390000E-01 7.6331040000E-01
C5 2.9758720000E-02 6.2868110000E-01 1.6338160000E-01
C6 9.7024130000E-01 3.7131890000E-01 8.3661840000E-01
C7 9.5434280000E-01 5.7724970000E-01 3.7933350000E-02
C8 4.5657160000E-02 4.2275030000E-01 9.6206660000E-01
C9 7.8866680000E-01 6.7559710000E-01 9.8746150000E-01
C10 2.1133320000E-01 3.2440290000E-01 1.2538460000E-02
C11 7.0436500000E-01 8.2128470000E-01 5.8827080000E-02
C12 2.9563500000E-01 1.7871530000E-01 9.4117290000E-01
C13 7.7702350000E-01 8.7060790000E-01 1.8339830000E-01
C14 2.2297650000E-01 1.2939210000E-01 8.1660170000E-01
C15 7.0149430000E-01 4.8264010000E-02 2.5326930000E-01
C16 2.9850570000E-01 9.5173600000E-01 7.4673070000E-01
H1 4.6027800000E-01 1.9893920000E-01 2.5591760000E-01
H2 5.3972200000E-01 8.0106080000E-01 7.4408240000E-01
H3 2.4034910000E-01 3.2439780000E-01 3.8044760000E-01
H4 7.5965090000E-01 6.7560220000E-01 6.1955240000E-01
H5 5.2130890000E-01 5.1517000000E-01 3.7206310000E-01
H6 4.7869110000E-01 4.8483000000E-01 6.2793690000E-01
H7 1.5501740000E-01 5.5549910000E-01 2.0716540000E-01
H8 8.4498260000E-01 4.4450090000E-01 7.9283460000E-01
H9 7.2618330000E-01 6.4276850000E-01 8.9176570000E-01
H10 2.7381670000E-01 3.5723150000E-01 1.0823430000E-01
H11 5.8332440000E-01 9.0037150000E-01 1.5905490000E-02
H12 4.1667560000E-01 9.9628530000E-02 9.8409450000E-01
H13 2.2964420000E-01 8.1115450000E-01 5.0237110000E-01
H14 7.7035580000E-01 1.8884550000E-01 4.9762890000E-01
O1 2.1934390000E-01 8.2335190000E-01 4.0992420000E-01
O2 7.8065610000E-01 1.7664810000E-01 5.9007580000E-01
O3 8.1307630000E-01 6.8576860000E-01 4.4575380000E-01
O4 1.8692370000E-01 3.1423140000E-01 5.5424620000E-01
O5 8.1548390000E-01 1.6509770000E-01 3.4923740000E-01
O6 1.8451610000E-01 8.3490230000E-01 6.5076260000E-01
O7 5.1163680000E-01 8.4025100000E-02 2.0116540000E-01
O8 4.8836320000E-01 9.1597480000E-01 7.9883460000E-01
O9 3.7335750000E-01 3.9648750000E-01 3.2155110000E-01
O10 6.2664250000E-01 6.0351250000E-01 6.7844890000E-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
