#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001830.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_20001830
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 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                89.1590672145157
_cell_angle_beta                 86.1105571095155
_cell_angle_gamma                68.661520340447
_cell_formula_units_Z            1
_cell_length_a                   6.22666633782803
_cell_length_b                   6.97072102458568
_cell_length_c                   8.75832789929187
_cell_volume                     353.253
_journal_article_reference       014106
_cod_data_source_file            'data_0025.poscar.cif'
_tcod_computation_log_file
;cod-4030004       6.6991189E+00 3.1617000E+00 2.9084300E+00 6.1160800E-01 3.5200380E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.2244210000E+00  -1.6081030000E-01  -4.5792410000E-02
  2.7034070000E+00   6.4251490000E+00   1.5883170000E-03
  6.5497740000E-01  -1.3828660000E-01   8.7327080000E+00
C   H   O  
 18  16   8
Direct
  8.1437030000E-01   3.4201290000E-01   8.1156710000E-01
  1.8562970000E-01   6.5798710000E-01   1.8843290000E-01
  8.5917400000E-01   2.1283390000E-01   6.6235620000E-01
  1.4082600000E-01   7.8716610000E-01   3.3764380000E-01
  7.0547560000E-01   1.0113120000E-01   6.7875810000E-01
  2.9452440000E-01   8.9886880000E-01   3.2124190000E-01
  5.9649440000E-01   1.4395460000E-01   8.2051380000E-01
  4.0350560000E-01   8.5604540000E-01   1.7948620000E-01
  3.9334840000E-02   2.9097320000E-01   8.8922390000E-01
  9.6066520000E-01   7.0902680000E-01   1.1077610000E-01
  9.7846040000E-01   5.9109790000E-01   7.4761800000E-01
  2.1539600000E-02   4.0890210000E-01   2.5238200000E-01
  7.3992340000E-01   5.7547670000E-01   7.8317130000E-01
  2.6007660000E-01   4.2452330000E-01   2.1682870000E-01
  5.6991080000E-01   6.6137190000E-01   6.6339640000E-01
  4.3008920000E-01   3.3862810000E-01   3.3660360000E-01
  3.5516700000E-01   7.8996880000E-01   7.0091450000E-01
  6.4483300000E-01   2.1003120000E-01   2.9908550000E-01
  6.8808900000E-01   9.9536650000E-01   5.9682140000E-01
  3.1191100000E-01   4.6334720000E-03   4.0317860000E-01
  4.7702310000E-01   8.3311260000E-02   8.7796580000E-01
  5.2297690000E-01   9.1668870000E-01   1.2203420000E-01
  9.8446630000E-01   7.3763730000E-01   7.8065490000E-01
  1.5533690000E-02   2.6236270000E-01   2.1934510000E-01
  4.5533060000E-02   5.5048210000E-01   6.3035340000E-01
  9.5446700000E-01   4.4951790000E-01   3.6964660000E-01
  6.6575610000E-01   6.5146030000E-01   8.9275080000E-01
  3.3424390000E-01   3.4853970000E-01   1.0724920000E-01
  6.2826950000E-01   6.1690070000E-01   5.4461190000E-01
  3.7173050000E-01   3.8309930000E-01   4.5538810000E-01
  2.9748050000E-01   8.3413290000E-01   8.1930780000E-01
  7.0251950000E-01   1.6586710000E-01   1.8069220000E-01
  2.3037600000E-01   8.5240230000E-01   6.1661590000E-01
  7.6962400000E-01   1.4759770000E-01   3.8338410000E-01
  4.3153810000E-03   2.1603280000E-01   5.5901080000E-01
  9.9568460000E-01   7.8396720000E-01   4.4098920000E-01
  1.3075010000E-01   1.4523000000E-01   9.7124890000E-01
  8.6924990000E-01   8.5477000000E-01   2.8751130000E-02
  1.3532810000E-01   4.3248250000E-01   8.4790020000E-01
  8.6467190000E-01   5.6751750000E-01   1.5209980000E-01
  6.4703870000E-01   2.8318190000E-01   9.0500660000E-01
  3.5296130000E-01   7.1681810000E-01   9.4993390000E-02
;
_tcod_database_code              20001830
_tcod_initial_cell_param_db_code 4030004
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4030004.cif
_tcod_initial_coordinate_db_code 4030004
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4030004.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.1617
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.520038
_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 8.1437030000E-01 3.4201290000E-01 8.1156710000E-01
C2 1.8562970000E-01 6.5798710000E-01 1.8843290000E-01
C3 8.5917400000E-01 2.1283390000E-01 6.6235620000E-01
C4 1.4082600000E-01 7.8716610000E-01 3.3764380000E-01
C5 7.0547560000E-01 1.0113120000E-01 6.7875810000E-01
C6 2.9452440000E-01 8.9886880000E-01 3.2124190000E-01
C7 5.9649440000E-01 1.4395460000E-01 8.2051380000E-01
C8 4.0350560000E-01 8.5604540000E-01 1.7948620000E-01
C9 3.9334840000E-02 2.9097320000E-01 8.8922390000E-01
C10 9.6066520000E-01 7.0902680000E-01 1.1077610000E-01
C11 9.7846040000E-01 5.9109790000E-01 7.4761800000E-01
C12 2.1539600000E-02 4.0890210000E-01 2.5238200000E-01
C13 7.3992340000E-01 5.7547670000E-01 7.8317130000E-01
C14 2.6007660000E-01 4.2452330000E-01 2.1682870000E-01
C15 5.6991080000E-01 6.6137190000E-01 6.6339640000E-01
C16 4.3008920000E-01 3.3862810000E-01 3.3660360000E-01
C17 3.5516700000E-01 7.8996880000E-01 7.0091450000E-01
C18 6.4483300000E-01 2.1003120000E-01 2.9908550000E-01
H1 6.8808900000E-01 9.9536650000E-01 5.9682140000E-01
H2 3.1191100000E-01 4.6334720000E-03 4.0317860000E-01
H3 4.7702310000E-01 8.3311260000E-02 8.7796580000E-01
H4 5.2297690000E-01 9.1668870000E-01 1.2203420000E-01
H5 9.8446630000E-01 7.3763730000E-01 7.8065490000E-01
H6 1.5533690000E-02 2.6236270000E-01 2.1934510000E-01
H7 4.5533060000E-02 5.5048210000E-01 6.3035340000E-01
H8 9.5446700000E-01 4.4951790000E-01 3.6964660000E-01
H9 6.6575610000E-01 6.5146030000E-01 8.9275080000E-01
H10 3.3424390000E-01 3.4853970000E-01 1.0724920000E-01
H11 6.2826950000E-01 6.1690070000E-01 5.4461190000E-01
H12 3.7173050000E-01 3.8309930000E-01 4.5538810000E-01
H13 2.9748050000E-01 8.3413290000E-01 8.1930780000E-01
H14 7.0251950000E-01 1.6586710000E-01 1.8069220000E-01
H15 2.3037600000E-01 8.5240230000E-01 6.1661590000E-01
H16 7.6962400000E-01 1.4759770000E-01 3.8338410000E-01
O1 4.3153810000E-03 2.1603280000E-01 5.5901080000E-01
O2 9.9568460000E-01 7.8396720000E-01 4.4098920000E-01
O3 1.3075010000E-01 1.4523000000E-01 9.7124890000E-01
O4 8.6924990000E-01 8.5477000000E-01 2.8751130000E-02
O5 1.3532810000E-01 4.3248250000E-01 8.4790020000E-01
O6 8.6467190000E-01 5.6751750000E-01 1.5209980000E-01
O7 6.4703870000E-01 2.8318190000E-01 9.0500660000E-01
O8 3.5296130000E-01 7.1681810000E-01 9.4993390000E-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
