#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001851.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_20001851
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 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                90
_cell_angle_beta                 98.9572354646361
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.94237327026585
_cell_length_b                   6.924318
_cell_length_c                   8.38246193325738
_cell_volume                     340.706
_journal_article_reference       014106
_cod_data_source_file            'data_0046.poscar.cif'
_tcod_computation_log_file
;cod-2104247       6.5772081E+00 3.7090000E+00 2.8991300E+00 4.0530800E-01 3.3044380E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.9420020000E+00   0.0000000000E+00   6.6425260000E-02
  0.0000000000E+00   6.9243180000E+00   0.0000000000E+00
 -1.3976030000E+00   0.0000000000E+00   8.2651300000E+00
C   H   O  
 18  20   4
Direct
  6.6209250000E-01   5.4493180000E-01   9.1786700000E-02
  3.3790750000E-01   4.4931730000E-02   9.0821330000E-01
  8.1697030000E-01   7.0609530000E-01   1.6587190000E-01
  1.8302970000E-01   2.0609530000E-01   8.3412810000E-01
  5.8633600000E-02   6.7156350000E-01   1.2720220000E-01
  9.4136640000E-01   1.7156350000E-01   8.7279780000E-01
  7.9549810000E-01   7.1960530000E-01   3.4477430000E-01
  2.0450190000E-01   2.1960530000E-01   6.5522570000E-01
  9.5572520000E-01   6.3952590000E-01   4.6694340000E-01
  4.4274760000E-02   1.3952590000E-01   5.3305660000E-01
  9.1722970000E-01   6.4444320000E-01   6.2707740000E-01
  8.2770260000E-02   1.4444320000E-01   3.7292260000E-01
  7.1932130000E-01   7.2816280000E-01   6.6639080000E-01
  2.8067870000E-01   2.2816280000E-01   3.3360920000E-01
  5.5891600000E-01   8.0960250000E-01   5.4525610000E-01
  4.4108400000E-01   3.0960250000E-01   4.5474390000E-01
  5.9870850000E-01   8.0614780000E-01   3.8563080000E-01
  4.0129150000E-01   3.0614780000E-01   6.1436920000E-01
  7.4926320000E-01   8.3857460000E-01   1.0635070000E-01
  2.5073680000E-01   3.3857460000E-01   8.9364930000E-01
  1.3666730000E-01   5.4236030000E-01   1.8602920000E-01
  8.6333260000E-01   4.2360350000E-02   8.1397080000E-01
  1.6590620000E-01   7.9582350000E-01   1.6715440000E-01
  8.3409380000E-01   2.9582350000E-01   8.3284560000E-01
  5.2652880000E-02   6.5574530000E-01   9.9701100000E-01
  9.4734720000E-01   1.5574530000E-01   2.9889650000E-03
  1.1002890000E-01   5.7369400000E-01   4.3912120000E-01
  8.8997110000E-01   7.3693990000E-02   5.6087880000E-01
  4.3246410000E-02   5.8369130000E-01   7.2085520000E-01
  9.5675360000E-01   8.3691340000E-02   2.7914480000E-01
  6.9083120000E-01   7.2993920000E-01   7.9069770000E-01
  3.0916880000E-01   2.2993920000E-01   2.0930230000E-01
  4.0480580000E-01   8.7457370000E-01   5.7445140000E-01
  5.9519420000E-01   3.7457370000E-01   4.2554860000E-01
  4.7749620000E-01   8.7254110000E-01   2.9181810000E-01
  5.2250380000E-01   3.7254110000E-01   7.0818190000E-01
  6.1781540000E-01   2.6710790000E-01   9.6800750000E-02
  3.8218460000E-01   7.6710790000E-01   9.0319920000E-01
  7.1797500000E-01   3.7153350000E-01   1.5469750000E-01
  2.8202500000E-01   8.7153350000E-01   8.4530250000E-01
  4.9839400000E-01   5.6725750000E-01   9.8094100000E-01
  5.0160600000E-01   6.7257520000E-02   1.9059020000E-02
;
_tcod_database_code              20001851
_tcod_initial_cell_param_db_code 2104247
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2104247.cif
_tcod_initial_coordinate_db_code 2104247
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2104247.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.709
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.304438
_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 6.6209250000E-01 5.4493180000E-01 9.1786700000E-02
C2 3.3790750000E-01 4.4931730000E-02 9.0821330000E-01
C3 8.1697030000E-01 7.0609530000E-01 1.6587190000E-01
C4 1.8302970000E-01 2.0609530000E-01 8.3412810000E-01
C5 5.8633600000E-02 6.7156350000E-01 1.2720220000E-01
C6 9.4136640000E-01 1.7156350000E-01 8.7279780000E-01
C7 7.9549810000E-01 7.1960530000E-01 3.4477430000E-01
C8 2.0450190000E-01 2.1960530000E-01 6.5522570000E-01
C9 9.5572520000E-01 6.3952590000E-01 4.6694340000E-01
C10 4.4274760000E-02 1.3952590000E-01 5.3305660000E-01
C11 9.1722970000E-01 6.4444320000E-01 6.2707740000E-01
C12 8.2770260000E-02 1.4444320000E-01 3.7292260000E-01
C13 7.1932130000E-01 7.2816280000E-01 6.6639080000E-01
C14 2.8067870000E-01 2.2816280000E-01 3.3360920000E-01
C15 5.5891600000E-01 8.0960250000E-01 5.4525610000E-01
C16 4.4108400000E-01 3.0960250000E-01 4.5474390000E-01
C17 5.9870850000E-01 8.0614780000E-01 3.8563080000E-01
C18 4.0129150000E-01 3.0614780000E-01 6.1436920000E-01
H1 7.4926320000E-01 8.3857460000E-01 1.0635070000E-01
H2 2.5073680000E-01 3.3857460000E-01 8.9364930000E-01
H3 1.3666730000E-01 5.4236030000E-01 1.8602920000E-01
H4 8.6333260000E-01 4.2360350000E-02 8.1397080000E-01
H5 1.6590620000E-01 7.9582350000E-01 1.6715440000E-01
H6 8.3409380000E-01 2.9582350000E-01 8.3284560000E-01
H7 5.2652880000E-02 6.5574530000E-01 9.9701100000E-01
H8 9.4734720000E-01 1.5574530000E-01 2.9889650000E-03
H9 1.1002890000E-01 5.7369400000E-01 4.3912120000E-01
H10 8.8997110000E-01 7.3693990000E-02 5.6087880000E-01
H11 4.3246410000E-02 5.8369130000E-01 7.2085520000E-01
H12 9.5675360000E-01 8.3691340000E-02 2.7914480000E-01
H13 6.9083120000E-01 7.2993920000E-01 7.9069770000E-01
H14 3.0916880000E-01 2.2993920000E-01 2.0930230000E-01
H15 4.0480580000E-01 8.7457370000E-01 5.7445140000E-01
H16 5.9519420000E-01 3.7457370000E-01 4.2554860000E-01
H17 4.7749620000E-01 8.7254110000E-01 2.9181810000E-01
H18 5.2250380000E-01 3.7254110000E-01 7.0818190000E-01
H19 6.1781540000E-01 2.6710790000E-01 9.6800750000E-02
H20 3.8218460000E-01 7.6710790000E-01 9.0319920000E-01
O1 7.1797500000E-01 3.7153350000E-01 1.5469750000E-01
O2 2.8202500000E-01 8.7153350000E-01 8.4530250000E-01
O3 4.9839400000E-01 5.6725750000E-01 9.8094100000E-01
O4 5.0160600000E-01 6.7257520000E-02 1.9059020000E-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
