#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001841.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_20001841
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            'C20 H16 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                75.6096193944347
_cell_angle_beta                 78.0196897441459
_cell_angle_gamma                82.7243061962384
_cell_formula_units_Z            1
_cell_length_a                   6.21800132453805
_cell_length_b                   6.62135807764375
_cell_length_c                   8.7185723326348
_cell_volume                     339.053
_journal_article_reference       014106
_cod_data_source_file            'data_0036.poscar.cif'
_tcod_computation_log_file
;cod-2226673       6.9276731E+00 2.8196000E+00 3.1844500E+00 4.1277400E-01 3.5972240E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.2167030000E+00  -1.1738450000E-01   4.8632920000E-02
  9.6211960000E-01   6.5509680000E+00   3.9075960000E-02
  1.7804890000E+00   1.8789300000E+00   8.3254420000E+00
C   H   O  
 20  16   4
Direct
  5.9749790000E-01   7.1173950000E-01   5.6931950000E-02
  4.0250210000E-01   2.8826050000E-01   9.4306810000E-01
  4.2981520000E-01   7.6874570000E-01   9.6517150000E-01
  5.7018480000E-01   2.3125430000E-01   3.4828540000E-02
  4.7773050000E-01   7.6899620000E-01   7.9264550000E-01
  5.2226950000E-01   2.3100380000E-01   2.0735450000E-01
  7.0742540000E-01   7.1585570000E-01   7.2853190000E-01
  2.9257460000E-01   2.8414430000E-01   2.7146810000E-01
  8.5676910000E-01   6.5828540000E-01   8.2757330000E-01
  1.4323090000E-01   3.4171460000E-01   1.7242670000E-01
  7.7784640000E-01   7.2360580000E-01   5.5233430000E-01
  2.2215360000E-01   2.7639420000E-01   4.4766570000E-01
  2.1915920000E-01   8.2836550000E-01   4.4259570000E-02
  7.8084080000E-01   1.7163450000E-01   9.5574040000E-01
  1.7989600000E-01   8.3350020000E-01   2.0580030000E-01
  8.2010400000E-01   1.6649980000E-01   7.9419970000E-01
  3.5247800000E-01   7.7704820000E-01   2.9461680000E-01
  6.4752200000E-01   2.2295180000E-01   7.0538320000E-01
  5.6134910000E-01   7.1439700000E-01   2.2005530000E-01
  4.3865090000E-01   2.8560300000E-01   7.7994470000E-01
  3.0193790000E-02   6.1940100000E-01   7.8875690000E-01
  9.6980620000E-01   3.8059900000E-01   2.1124310000E-01
  9.5491420000E-01   6.8252160000E-01   5.2331370000E-01
  4.5085780000E-02   3.1747840000E-01   4.7668630000E-01
  7.3692390000E-01   8.7916960000E-01   4.8013350000E-01
  2.6307610000E-01   1.2083040000E-01   5.1986650000E-01
  6.9065150000E-01   6.1192040000E-01   5.1919110000E-01
  3.0934850000E-01   3.8807960000E-01   4.8080890000E-01
  8.9650570000E-02   8.6984330000E-01   9.7444980000E-01
  9.1034940000E-01   1.3015670000E-01   2.5550180000E-02
  1.7574980000E-02   8.8655720000E-01   2.6221930000E-01
  9.8242500000E-01   1.1344280000E-01   7.3778070000E-01
  3.2465800000E-01   7.8445380000E-01   4.2049880000E-01
  6.7534200000E-01   2.1554620000E-01   5.7950120000E-01
  6.9847760000E-01   6.7016970000E-01   2.8320880000E-01
  3.0152240000E-01   3.2983030000E-01   7.1679120000E-01
  3.3119160000E-01   8.1376710000E-01   7.0620870000E-01
  6.6880840000E-01   1.8623290000E-01   2.9379130000E-01
  8.0986610000E-01   6.5044190000E-01   9.8935950000E-01
  1.9013390000E-01   3.4955810000E-01   1.0640510000E-02
;
_tcod_database_code              20001841
_tcod_initial_cell_param_db_code 2226673
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2226673.cif
_tcod_initial_coordinate_db_code 2226673
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2226673.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.8196
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.597224
_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 5.9749790000E-01 7.1173950000E-01 5.6931950000E-02
C2 4.0250210000E-01 2.8826050000E-01 9.4306810000E-01
C3 4.2981520000E-01 7.6874570000E-01 9.6517150000E-01
C4 5.7018480000E-01 2.3125430000E-01 3.4828540000E-02
C5 4.7773050000E-01 7.6899620000E-01 7.9264550000E-01
C6 5.2226950000E-01 2.3100380000E-01 2.0735450000E-01
C7 7.0742540000E-01 7.1585570000E-01 7.2853190000E-01
C8 2.9257460000E-01 2.8414430000E-01 2.7146810000E-01
C9 8.5676910000E-01 6.5828540000E-01 8.2757330000E-01
C10 1.4323090000E-01 3.4171460000E-01 1.7242670000E-01
C11 7.7784640000E-01 7.2360580000E-01 5.5233430000E-01
C12 2.2215360000E-01 2.7639420000E-01 4.4766570000E-01
C13 2.1915920000E-01 8.2836550000E-01 4.4259570000E-02
C14 7.8084080000E-01 1.7163450000E-01 9.5574040000E-01
C15 1.7989600000E-01 8.3350020000E-01 2.0580030000E-01
C16 8.2010400000E-01 1.6649980000E-01 7.9419970000E-01
C17 3.5247800000E-01 7.7704820000E-01 2.9461680000E-01
C18 6.4752200000E-01 2.2295180000E-01 7.0538320000E-01
C19 5.6134910000E-01 7.1439700000E-01 2.2005530000E-01
C20 4.3865090000E-01 2.8560300000E-01 7.7994470000E-01
H1 3.0193790000E-02 6.1940100000E-01 7.8875690000E-01
H2 9.6980620000E-01 3.8059900000E-01 2.1124310000E-01
H3 9.5491420000E-01 6.8252160000E-01 5.2331370000E-01
H4 4.5085780000E-02 3.1747840000E-01 4.7668630000E-01
H5 7.3692390000E-01 8.7916960000E-01 4.8013350000E-01
H6 2.6307610000E-01 1.2083040000E-01 5.1986650000E-01
H7 6.9065150000E-01 6.1192040000E-01 5.1919110000E-01
H8 3.0934850000E-01 3.8807960000E-01 4.8080890000E-01
H9 8.9650570000E-02 8.6984330000E-01 9.7444980000E-01
H10 9.1034940000E-01 1.3015670000E-01 2.5550180000E-02
H11 1.7574980000E-02 8.8655720000E-01 2.6221930000E-01
H12 9.8242500000E-01 1.1344280000E-01 7.3778070000E-01
H13 3.2465800000E-01 7.8445380000E-01 4.2049880000E-01
H14 6.7534200000E-01 2.1554620000E-01 5.7950120000E-01
H15 6.9847760000E-01 6.7016970000E-01 2.8320880000E-01
H16 3.0152240000E-01 3.2983030000E-01 7.1679120000E-01
O1 3.3119160000E-01 8.1376710000E-01 7.0620870000E-01
O2 6.6880840000E-01 1.8623290000E-01 2.9379130000E-01
O3 8.0986610000E-01 6.5044190000E-01 9.8935950000E-01
O4 1.9013390000E-01 3.4955810000E-01 1.0640510000E-02
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
