#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001806.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_20001806
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            'C16 H20 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                65.3450435264615
_cell_angle_beta                 71.8752903606206
_cell_angle_gamma                73.0368837674943
_cell_formula_units_Z            1
_cell_length_a                   10.2790677198067
_cell_length_b                   6.5713375514808
_cell_length_c                   5.95130412114194
_cell_volume                     341.058
_journal_article_reference       014106
_cod_data_source_file            'data_0001.poscar.cif'
_tcod_computation_log_file
;cod-2001647       6.4334275E+00 3.7676000E+00 2.7393300E+00 5.4144500E-01 3.2807750E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  1.0276490000E+01   1.6515830000E-01   1.6034090000E-01
  1.8177520000E+00   6.3141700000E+00  -9.7529960000E-02
  1.7348840000E+00   2.1655910000E+00   5.2648280000E+00
C   H   O  
 16  20   8
Direct
  6.5026640000E-01   4.7089680000E-01   2.6080420000E-01
  3.4973370000E-01   5.2910340000E-01   7.3919490000E-01
  7.3005230000E-01   4.5481950000E-01   4.4966410000E-01
  2.6994740000E-01   5.4518020000E-01   5.5033570000E-01
  7.7831110000E-01   6.7955230000E-01   3.7982460000E-01
  2.2168840000E-01   3.2044690000E-01   6.2017700000E-01
  8.2780940000E-01   7.9338760000E-01   9.9707780000E-02
  1.7219060000E-01   2.0661270000E-01   9.0029430000E-01
  8.0927290000E-01   7.3080400000E-01   9.2693020000E-01
  1.9072750000E-01   2.6919670000E-01   7.3070180000E-02
  7.3529390000E-01   5.4167840000E-01   9.8663720000E-01
  2.6470660000E-01   4.5832230000E-01   1.3362200000E-02
  5.9591920000E-01   2.5388680000E-01   3.4961940000E-01
  4.0408140000E-01   7.4611310000E-01   6.5037940000E-01
  8.5171260000E-01   2.5767360000E-01   4.6568120000E-01
  1.4828700000E-01   7.4232630000E-01   5.3431850000E-01
  5.5758690000E-01   6.0526660000E-01   2.6651880000E-01
  4.4241310000E-01   3.9473340000E-01   7.3347970000E-01
  6.6479890000E-01   4.1089010000E-01   6.4163860000E-01
  3.3520070000E-01   5.8910920000E-01   3.5836080000E-01
  6.9348430000E-01   7.9560200000E-01   4.5473270000E-01
  3.0651500000E-01   2.0439730000E-01   5.4526840000E-01
  8.6162360000E-01   6.4266390000E-01   4.7596020000E-01
  1.3837550000E-01   3.5733520000E-01   5.2404220000E-01
  8.7874460000E-01   9.3587410000E-01   4.1654300000E-02
  1.2125520000E-01   6.4126360000E-02   9.5834840000E-01
  8.4708100000E-01   8.2039430000E-01   7.2825370000E-01
  1.5291970000E-01   1.7960720000E-01   2.7174730000E-01
  8.1006300000E-01   3.9591280000E-01   9.5003180000E-01
  1.8993780000E-01   6.0408860000E-01   4.9966590000E-02
  6.6360120000E-01   5.9974300000E-01   8.6140340000E-01
  3.3639970000E-01   4.0025850000E-01   1.3859500000E-01
  5.2445280000E-01   7.4517350000E-02   2.4887060000E-01
  4.7554750000E-01   9.2548200000E-01   7.5112900000E-01
  3.6516620000E-03   8.8878520000E-02   6.3643110000E-01
  9.9634760000E-01   9.1112020000E-01   3.6356920000E-01
  5.7204200000E-01   2.0995080000E-01   1.6635350000E-01
  4.2795810000E-01   7.9004910000E-01   8.3364580000E-01
  5.6956120000E-01   1.3170560000E-01   5.7784420000E-01
  4.3043980000E-01   8.6829440000E-01   4.2215440000E-01
  8.7564160000E-01   1.2929890000E-01   3.4600770000E-01
  1.2435830000E-01   8.7070170000E-01   6.5399050000E-01
  9.2810310000E-01   2.3072240000E-01   6.2406180000E-01
  7.1895880000E-02   7.6927610000E-01   3.7593910000E-01
;
_tcod_database_code              20001806
_tcod_initial_cell_param_db_code 2001647
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2001647.cif
_tcod_initial_coordinate_db_code 2001647
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2001647.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.7676
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.280775
_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 6.5026640000E-01 4.7089680000E-01 2.6080420000E-01
C2 3.4973370000E-01 5.2910340000E-01 7.3919490000E-01
C3 7.3005230000E-01 4.5481950000E-01 4.4966410000E-01
C4 2.6994740000E-01 5.4518020000E-01 5.5033570000E-01
C5 7.7831110000E-01 6.7955230000E-01 3.7982460000E-01
C6 2.2168840000E-01 3.2044690000E-01 6.2017700000E-01
C7 8.2780940000E-01 7.9338760000E-01 9.9707780000E-02
C8 1.7219060000E-01 2.0661270000E-01 9.0029430000E-01
C9 8.0927290000E-01 7.3080400000E-01 9.2693020000E-01
C10 1.9072750000E-01 2.6919670000E-01 7.3070180000E-02
C11 7.3529390000E-01 5.4167840000E-01 9.8663720000E-01
C12 2.6470660000E-01 4.5832230000E-01 1.3362200000E-02
C13 5.9591920000E-01 2.5388680000E-01 3.4961940000E-01
C14 4.0408140000E-01 7.4611310000E-01 6.5037940000E-01
C15 8.5171260000E-01 2.5767360000E-01 4.6568120000E-01
C16 1.4828700000E-01 7.4232630000E-01 5.3431850000E-01
H1 5.5758690000E-01 6.0526660000E-01 2.6651880000E-01
H2 4.4241310000E-01 3.9473340000E-01 7.3347970000E-01
H3 6.6479890000E-01 4.1089010000E-01 6.4163860000E-01
H4 3.3520070000E-01 5.8910920000E-01 3.5836080000E-01
H5 6.9348430000E-01 7.9560200000E-01 4.5473270000E-01
H6 3.0651500000E-01 2.0439730000E-01 5.4526840000E-01
H7 8.6162360000E-01 6.4266390000E-01 4.7596020000E-01
H8 1.3837550000E-01 3.5733520000E-01 5.2404220000E-01
H9 8.7874460000E-01 9.3587410000E-01 4.1654300000E-02
H10 1.2125520000E-01 6.4126360000E-02 9.5834840000E-01
H11 8.4708100000E-01 8.2039430000E-01 7.2825370000E-01
H12 1.5291970000E-01 1.7960720000E-01 2.7174730000E-01
H13 8.1006300000E-01 3.9591280000E-01 9.5003180000E-01
H14 1.8993780000E-01 6.0408860000E-01 4.9966590000E-02
H15 6.6360120000E-01 5.9974300000E-01 8.6140340000E-01
H16 3.3639970000E-01 4.0025850000E-01 1.3859500000E-01
H17 5.2445280000E-01 7.4517350000E-02 2.4887060000E-01
H18 4.7554750000E-01 9.2548200000E-01 7.5112900000E-01
H19 3.6516620000E-03 8.8878520000E-02 6.3643110000E-01
H20 9.9634760000E-01 9.1112020000E-01 3.6356920000E-01
O1 5.7204200000E-01 2.0995080000E-01 1.6635350000E-01
O2 4.2795810000E-01 7.9004910000E-01 8.3364580000E-01
O3 5.6956120000E-01 1.3170560000E-01 5.7784420000E-01
O4 4.3043980000E-01 8.6829440000E-01 4.2215440000E-01
O5 8.7564160000E-01 1.2929890000E-01 3.4600770000E-01
O6 1.2435830000E-01 8.7070170000E-01 6.5399050000E-01
O7 9.2810310000E-01 2.3072240000E-01 6.2406180000E-01
O8 7.1895880000E-02 7.6927610000E-01 3.7593910000E-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
