#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001835.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_20001835
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            'C18 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                 90.8289611305855
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.55256628294453
_cell_length_b                   4.349379
_cell_length_c                   9.65231773994142
_cell_volume                     359.013
_journal_article_reference       014106
_cod_data_source_file            'data_0030.poscar.cif'
_tcod_computation_log_file
;cod-2103854       6.5475802E+00 3.0872000E+00 2.9092200E+00 4.4509600E-01 3.3543160E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  8.5520540000E+00   0.0000000000E+00   9.3607720000E-02
  0.0000000000E+00   4.3493790000E+00   0.0000000000E+00
 -2.4527090000E-01   0.0000000000E+00   9.6492010000E+00
C   H   O  
 18  20   6
Direct
  9.4992480000E-01   6.1896740000E-01   7.8845370000E-01
  5.0075220000E-02   1.1896740000E-01   2.1154630000E-01
  3.7316860000E-02   4.0406130000E-01   8.6467250000E-01
  9.6268320000E-01   9.0406130000E-01   1.3532750000E-01
  1.8408110000E-01   3.1376710000E-01   8.1887950000E-01
  8.1591890000E-01   8.1376710000E-01   1.8112050000E-01
  2.4437320000E-01   4.3870030000E-01   6.9736660000E-01
  7.5562680000E-01   9.3870030000E-01   3.0263340000E-01
  1.5440230000E-01   6.4762120000E-01   6.2082590000E-01
  8.4559770000E-01   1.4762120000E-01   3.7917410000E-01
  6.3915330000E-03   7.3785240000E-01   6.6441090000E-01
  9.9360850000E-01   2.3785240000E-01   3.3558910000E-01
  6.1075170000E-01   8.2641770000E-02   8.9270730000E-01
  3.8924830000E-01   5.8264180000E-01   1.0729270000E-01
  7.1618620000E-01   9.4251850000E-01   7.8304520000E-01
  2.8381380000E-01   4.4251850000E-01   2.1695480000E-01
  6.1941920000E-01   8.2120750000E-01   6.6126000000E-01
  3.8058080000E-01   3.2120750000E-01   3.3874000000E-01
  7.9334550000E-01   1.2094800000E-01   7.4294740000E-01
  2.0665450000E-01   6.2094800000E-01   2.5705260000E-01
  5.9117700000E-01   4.8551610000E-01   5.3445480000E-01
  4.0882300000E-01   9.8551610000E-01   4.6554520000E-01
  9.8846950000E-01   3.1145380000E-01   9.5848090000E-01
  1.1530560000E-02   8.1145380000E-01   4.1519080000E-02
  2.5031320000E-01   1.4532220000E-01   8.7826980000E-01
  7.4968680000E-01   6.4532220000E-01   1.2173020000E-01
  3.5801380000E-01   3.6774420000E-01   6.6243610000E-01
  6.4198620000E-01   8.6774420000E-01   3.3756390000E-01
  1.9800800000E-01   7.4652020000E-01   5.2620560000E-01
  8.0199200000E-01   2.4652020000E-01   4.7379440000E-01
  9.4054140000E-01   8.9985190000E-01   6.0208720000E-01
  5.9458650000E-02   3.9985190000E-01   3.9791280000E-01
  5.4390880000E-01   2.7096550000E-01   8.4678390000E-01
  4.5609120000E-01   7.7096550000E-01   1.5321610000E-01
  5.2964670000E-01   9.1064880000E-01   9.3171980000E-01
  4.7035330000E-01   4.1064880000E-01   6.8280210000E-02
  6.8271360000E-01   1.7014050000E-01   9.7814100000E-01
  3.1728640000E-01   6.7014050000E-01   2.1858970000E-02
  5.1092820000E-01   9.7411750000E-01   6.1025870000E-01
  4.8907180000E-01   4.7411750000E-01   3.8974130000E-01
  6.6039240000E-01   5.4475560000E-01   6.1571440000E-01
  3.3960760000E-01   4.4755570000E-02   3.8428560000E-01
  8.0773560000E-01   7.0065800000E-01   8.4754040000E-01
  1.9226440000E-01   2.0065800000E-01   1.5245960000E-01
;
_tcod_database_code              20001835
_tcod_initial_cell_param_db_code 2103854
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2103854.cif
_tcod_initial_coordinate_db_code 2103854
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2103854.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.0872
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.354316
_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 9.4992480000E-01 6.1896740000E-01 7.8845370000E-01
C2 5.0075220000E-02 1.1896740000E-01 2.1154630000E-01
C3 3.7316860000E-02 4.0406130000E-01 8.6467250000E-01
C4 9.6268320000E-01 9.0406130000E-01 1.3532750000E-01
C5 1.8408110000E-01 3.1376710000E-01 8.1887950000E-01
C6 8.1591890000E-01 8.1376710000E-01 1.8112050000E-01
C7 2.4437320000E-01 4.3870030000E-01 6.9736660000E-01
C8 7.5562680000E-01 9.3870030000E-01 3.0263340000E-01
C9 1.5440230000E-01 6.4762120000E-01 6.2082590000E-01
C10 8.4559770000E-01 1.4762120000E-01 3.7917410000E-01
C11 6.3915330000E-03 7.3785240000E-01 6.6441090000E-01
C12 9.9360850000E-01 2.3785240000E-01 3.3558910000E-01
C13 6.1075170000E-01 8.2641770000E-02 8.9270730000E-01
C14 3.8924830000E-01 5.8264180000E-01 1.0729270000E-01
C15 7.1618620000E-01 9.4251850000E-01 7.8304520000E-01
C16 2.8381380000E-01 4.4251850000E-01 2.1695480000E-01
C17 6.1941920000E-01 8.2120750000E-01 6.6126000000E-01
C18 3.8058080000E-01 3.2120750000E-01 3.3874000000E-01
H1 7.9334550000E-01 1.2094800000E-01 7.4294740000E-01
H2 2.0665450000E-01 6.2094800000E-01 2.5705260000E-01
H3 5.9117700000E-01 4.8551610000E-01 5.3445480000E-01
H4 4.0882300000E-01 9.8551610000E-01 4.6554520000E-01
H5 9.8846950000E-01 3.1145380000E-01 9.5848090000E-01
H6 1.1530560000E-02 8.1145380000E-01 4.1519080000E-02
H7 2.5031320000E-01 1.4532220000E-01 8.7826980000E-01
H8 7.4968680000E-01 6.4532220000E-01 1.2173020000E-01
H9 3.5801380000E-01 3.6774420000E-01 6.6243610000E-01
H10 6.4198620000E-01 8.6774420000E-01 3.3756390000E-01
H11 1.9800800000E-01 7.4652020000E-01 5.2620560000E-01
H12 8.0199200000E-01 2.4652020000E-01 4.7379440000E-01
H13 9.4054140000E-01 8.9985190000E-01 6.0208720000E-01
H14 5.9458650000E-02 3.9985190000E-01 3.9791280000E-01
H15 5.4390880000E-01 2.7096550000E-01 8.4678390000E-01
H16 4.5609120000E-01 7.7096550000E-01 1.5321610000E-01
H17 5.2964670000E-01 9.1064880000E-01 9.3171980000E-01
H18 4.7035330000E-01 4.1064880000E-01 6.8280210000E-02
H19 6.8271360000E-01 1.7014050000E-01 9.7814100000E-01
H20 3.1728640000E-01 6.7014050000E-01 2.1858970000E-02
O1 5.1092820000E-01 9.7411750000E-01 6.1025870000E-01
O2 4.8907180000E-01 4.7411750000E-01 3.8974130000E-01
O3 6.6039240000E-01 5.4475560000E-01 6.1571440000E-01
O4 3.3960760000E-01 4.4755570000E-02 3.8428560000E-01
O5 8.0773560000E-01 7.0065800000E-01 8.4754040000E-01
O6 1.9226440000E-01 2.0065800000E-01 1.5245960000E-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
