#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001903.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_20001903
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            'C22 H20 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                90
_cell_angle_beta                 99.6051997043151
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.01423672365321
_cell_length_b                   5.697638
_cell_length_c                   10.2292512741625
_cell_volume                     403.077
_journal_article_reference       014106
_cod_data_source_file            'data_0098.poscar.cif'
_tcod_computation_log_file
;cod-2213859       6.7608237E+00 1.3219000E+00 3.8238000E+00 8.2327100E-01 4.6470710E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  7.0142360000E+00   0.0000000000E+00   3.1861810000E-03
  0.0000000000E+00   5.6976380000E+00   0.0000000000E+00
 -1.7114160000E+00   0.0000000000E+00   1.0085070000E+01
C   H   O  
 22  20   6
Direct
  6.7589190000E-01   2.0707460000E-01   2.4300480000E-01
  3.2410810000E-01   7.0707460000E-01   7.5699520000E-01
  5.0280050000E-01   2.1694290000E-01   2.8605010000E-01
  4.9719950000E-01   7.1694290000E-01   7.1394990000E-01
  4.9411200000E-01   2.1799690000E-01   4.2609750000E-01
  5.0588800000E-01   7.1799690000E-01   5.7390250000E-01
  2.8867300000E-01   2.1568860000E-01   4.6026170000E-01
  7.1132700000E-01   7.1568860000E-01   5.3973830000E-01
  1.0244670000E-01   2.1026680000E-01   6.3619070000E-01
  8.9755330000E-01   7.1026680000E-01   3.6380930000E-01
  7.0518970000E-01   2.0027180000E-01   1.0669370000E-01
  2.9481030000E-01   7.0027180000E-01   8.9330630000E-01
  5.5163310000E-01   2.2254810000E-01   9.9811000000E-01
  4.4836690000E-01   7.2254810000E-01   1.8899620000E-03
  5.8812770000E-01   2.1670070000E-01   8.6896560000E-01
  4.1187230000E-01   7.1670070000E-01   1.3103440000E-01
  7.7703840000E-01   1.8564200000E-01   8.4398120000E-01
  2.2296160000E-01   6.8564200000E-01   1.5601880000E-01
  9.2913020000E-01   1.6030940000E-01   9.4975110000E-01
  7.0869750000E-02   6.6030940000E-01   5.0248900000E-02
  8.9432700000E-01   1.6779030000E-01   7.9827140000E-02
  1.0567300000E-01   6.6779030000E-01   9.2017290000E-01
  8.0534160000E-01   2.0070040000E-01   3.1775630000E-01
  1.9465840000E-01   7.0070040000E-01   6.8224370000E-01
  3.6661510000E-01   2.1955000000E-01   2.1866190000E-01
  6.3338490000E-01   7.1955000000E-01   7.8133810000E-01
  1.4577140000E-02   3.5891330000E-01   5.9629840000E-01
  9.8542290000E-01   8.5891330000E-01   4.0370160000E-01
  1.3861480000E-01   2.2147620000E-01   7.4356770000E-01
  8.6138520000E-01   7.2147620000E-01   2.5643230000E-01
  2.9913010000E-02   4.5852430000E-02   6.0577360000E-01
  9.7008700000E-01   5.4585240000E-01   3.9422640000E-01
  4.0469070000E-01   2.4335830000E-01   1.5960380000E-02
  5.9530930000E-01   7.4335830000E-01   9.8403960000E-01
  4.7236630000E-01   2.3356350000E-01   7.8578910000E-01
  5.2763370000E-01   7.3356350000E-01   2.1421090000E-01
  7.9994510000E-01   1.8037270000E-01   7.4201410000E-01
  2.0005490000E-01   6.8037270000E-01   2.5798590000E-01
  7.5800290000E-02   1.3618190000E-01   9.3198830000E-01
  9.2419970000E-01   6.3618190000E-01   6.8011660000E-02
  1.2550410000E-02   1.5121710000E-01   1.6214390000E-01
  9.8744960000E-01   6.5121710000E-01   8.3785610000E-01
  6.3661170000E-01   2.1858470000E-01   5.1723070000E-01
  3.6338830000E-01   7.1858470000E-01   4.8276930000E-01
  1.4071030000E-01   2.1201210000E-01   3.7654890000E-01
  8.5928970000E-01   7.1201210000E-01   6.2345110000E-01
  2.9164600000E-01   2.1728520000E-01   5.9166520000E-01
  7.0835400000E-01   7.1728520000E-01   4.0833480000E-01
;
_tcod_database_code              20001903
_tcod_initial_cell_param_db_code 2213859
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2213859.cif
_tcod_initial_coordinate_db_code 2213859
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2213859.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    1.3219
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.647071
_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 6.7589190000E-01 2.0707460000E-01 2.4300480000E-01
C2 3.2410810000E-01 7.0707460000E-01 7.5699520000E-01
C3 5.0280050000E-01 2.1694290000E-01 2.8605010000E-01
C4 4.9719950000E-01 7.1694290000E-01 7.1394990000E-01
C5 4.9411200000E-01 2.1799690000E-01 4.2609750000E-01
C6 5.0588800000E-01 7.1799690000E-01 5.7390250000E-01
C7 2.8867300000E-01 2.1568860000E-01 4.6026170000E-01
C8 7.1132700000E-01 7.1568860000E-01 5.3973830000E-01
C9 1.0244670000E-01 2.1026680000E-01 6.3619070000E-01
C10 8.9755330000E-01 7.1026680000E-01 3.6380930000E-01
C11 7.0518970000E-01 2.0027180000E-01 1.0669370000E-01
C12 2.9481030000E-01 7.0027180000E-01 8.9330630000E-01
C13 5.5163310000E-01 2.2254810000E-01 9.9811000000E-01
C14 4.4836690000E-01 7.2254810000E-01 1.8899620000E-03
C15 5.8812770000E-01 2.1670070000E-01 8.6896560000E-01
C16 4.1187230000E-01 7.1670070000E-01 1.3103440000E-01
C17 7.7703840000E-01 1.8564200000E-01 8.4398120000E-01
C18 2.2296160000E-01 6.8564200000E-01 1.5601880000E-01
C19 9.2913020000E-01 1.6030940000E-01 9.4975110000E-01
C20 7.0869750000E-02 6.6030940000E-01 5.0248900000E-02
C21 8.9432700000E-01 1.6779030000E-01 7.9827140000E-02
C22 1.0567300000E-01 6.6779030000E-01 9.2017290000E-01
H1 8.0534160000E-01 2.0070040000E-01 3.1775630000E-01
H2 1.9465840000E-01 7.0070040000E-01 6.8224370000E-01
H3 3.6661510000E-01 2.1955000000E-01 2.1866190000E-01
H4 6.3338490000E-01 7.1955000000E-01 7.8133810000E-01
H5 1.4577140000E-02 3.5891330000E-01 5.9629840000E-01
H6 9.8542290000E-01 8.5891330000E-01 4.0370160000E-01
H7 1.3861480000E-01 2.2147620000E-01 7.4356770000E-01
H8 8.6138520000E-01 7.2147620000E-01 2.5643230000E-01
H9 2.9913010000E-02 4.5852430000E-02 6.0577360000E-01
H10 9.7008700000E-01 5.4585240000E-01 3.9422640000E-01
H11 4.0469070000E-01 2.4335830000E-01 1.5960380000E-02
H12 5.9530930000E-01 7.4335830000E-01 9.8403960000E-01
H13 4.7236630000E-01 2.3356350000E-01 7.8578910000E-01
H14 5.2763370000E-01 7.3356350000E-01 2.1421090000E-01
H15 7.9994510000E-01 1.8037270000E-01 7.4201410000E-01
H16 2.0005490000E-01 6.8037270000E-01 2.5798590000E-01
H17 7.5800290000E-02 1.3618190000E-01 9.3198830000E-01
H18 9.2419970000E-01 6.3618190000E-01 6.8011660000E-02
H19 1.2550410000E-02 1.5121710000E-01 1.6214390000E-01
H20 9.8744960000E-01 6.5121710000E-01 8.3785610000E-01
O1 6.3661170000E-01 2.1858470000E-01 5.1723070000E-01
O2 3.6338830000E-01 7.1858470000E-01 4.8276930000E-01
O3 1.4071030000E-01 2.1201210000E-01 3.7654890000E-01
O4 8.5928970000E-01 7.1201210000E-01 6.2345110000E-01
O5 2.9164600000E-01 2.1728520000E-01 5.9166520000E-01
O6 7.0835400000E-01 7.1728520000E-01 4.0833480000E-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
