#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001947.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_20001947
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 H22 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                94.6535234538453
_cell_angle_beta                 112.148008433057
_cell_angle_gamma                96.7789423047115
_cell_formula_units_Z            1
_cell_length_a                   7.34334709638387
_cell_length_b                   8.76811441604611
_cell_length_c                   6.28781422917004
_cell_volume                     368.871
_journal_article_reference       014106
_cod_data_source_file            'data_0142.poscar.cif'
_tcod_computation_log_file
;cod-2005835       6.3014994E+00 2.5932000E+00 2.8844200E+00 5.9380200E-01 3.4782220E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  7.3417470000E+00   1.5310740000E-01  -7.4625750000E-03
 -1.2161260000E+00   8.6822460000E+00   1.3954340000E-01
 -2.3456470000E+00  -9.3628050000E-01   5.7582920000E+00
C   H   O  
 16  22   8
Direct
  3.8751280000E-02   8.0758690000E-02   2.5272480000E-03
  9.6124870000E-01   9.1924130000E-01   9.9747280000E-01
  4.7222600000E-02   1.9343520000E-01   1.6670530000E-01
  9.5277740000E-01   8.0656480000E-01   8.3329470000E-01
  1.3734300000E-01   3.5526230000E-01   1.8396760000E-01
  8.6265700000E-01   6.4473770000E-01   8.1603240000E-01
  2.7366440000E-01   5.9134150000E-01   4.5305940000E-01
  7.2633560000E-01   4.0865850000E-01   5.4694060000E-01
  3.3904200000E-01   6.3788000000E-01   7.1150260000E-01
  6.6095800000E-01   3.6212000000E-01   2.8849740000E-01
  9.8937600000E-02   1.1944400000E-01   8.0709540000E-01
  9.0106240000E-01   8.8055600000E-01   1.9290460000E-01
  3.6908480000E-01   1.5532210000E-01   6.7918100000E-01
  6.3091520000E-01   8.4467790000E-01   3.2081900000E-01
  5.7533080000E-01   1.1439450000E-01   7.5635990000E-01
  4.2466920000E-01   8.8560550000E-01   2.4364010000E-01
  9.9540350000E-01   1.6794080000E-01   3.0172560000E-01
  4.5964540000E-03   8.3205920000E-01   6.9827440000E-01
  1.6467370000E-01   6.5805920000E-01   3.5098510000E-01
  8.3532630000E-01   3.4194080000E-01   6.4901490000E-01
  3.9799130000E-01   5.9763690000E-01   3.9752910000E-01
  6.0200870000E-01   4.0236310000E-01   6.0247090000E-01
  4.5599400000E-01   5.7547680000E-01   8.1248300000E-01
  5.4400600000E-01   4.2452320000E-01   1.8751700000E-01
  3.9786280000E-01   7.6200340000E-01   7.5483510000E-01
  6.0213720000E-01   2.3799660000E-01   2.4516490000E-01
  2.1314700000E-01   6.1416710000E-01   7.6230700000E-01
  7.8685300000E-01   3.8583290000E-01   2.3769300000E-01
  3.6394300000E-01   2.7810290000E-01   6.6731010000E-01
  6.3605700000E-01   7.2189710000E-01   3.3268990000E-01
  2.6801180000E-01   8.6193020000E-02   5.1747300000E-01
  7.3198820000E-01   9.1380700000E-01   4.8252700000E-01
  5.7278820000E-01   9.9420670000E-01   7.8992760000E-01
  4.2721180000E-01   5.7933420000E-03   2.1007240000E-01
  6.3316730000E-01   1.2799380000E-01   6.2178890000E-01
  3.6683270000E-01   8.7200620000E-01   3.7821110000E-01
  6.7640410000E-01   1.8926990000E-01   9.1338960000E-01
  3.2359590000E-01   8.1073010000E-01   8.6610400000E-02
  2.9314700000E-01   1.1723660000E-01   8.6042030000E-01
  7.0685300000E-01   8.8276340000E-01   1.3957970000E-01
  1.7927870000E-01   4.1518240000E-01   3.4075960000E-02
  8.2072130000E-01   5.8481760000E-01   9.6592400000E-01
  1.7463970000E-01   4.2832250000E-01   3.9893310000E-01
  8.2536030000E-01   5.7167750000E-01   6.0106690000E-01
  9.7746110000E-01   1.4101690000E-01   6.1949230000E-01
  2.2538890000E-02   8.5898310000E-01   3.8050770000E-01
;
_tcod_database_code              20001947
_tcod_initial_cell_param_db_code 2005835
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2005835.cif
_tcod_initial_coordinate_db_code 2005835
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2005835.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.5932
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.478222
_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 3.8751280000E-02 8.0758690000E-02 2.5272480000E-03
C2 9.6124870000E-01 9.1924130000E-01 9.9747280000E-01
C3 4.7222600000E-02 1.9343520000E-01 1.6670530000E-01
C4 9.5277740000E-01 8.0656480000E-01 8.3329470000E-01
C5 1.3734300000E-01 3.5526230000E-01 1.8396760000E-01
C6 8.6265700000E-01 6.4473770000E-01 8.1603240000E-01
C7 2.7366440000E-01 5.9134150000E-01 4.5305940000E-01
C8 7.2633560000E-01 4.0865850000E-01 5.4694060000E-01
C9 3.3904200000E-01 6.3788000000E-01 7.1150260000E-01
C10 6.6095800000E-01 3.6212000000E-01 2.8849740000E-01
C11 9.8937600000E-02 1.1944400000E-01 8.0709540000E-01
C12 9.0106240000E-01 8.8055600000E-01 1.9290460000E-01
C13 3.6908480000E-01 1.5532210000E-01 6.7918100000E-01
C14 6.3091520000E-01 8.4467790000E-01 3.2081900000E-01
C15 5.7533080000E-01 1.1439450000E-01 7.5635990000E-01
C16 4.2466920000E-01 8.8560550000E-01 2.4364010000E-01
H1 9.9540350000E-01 1.6794080000E-01 3.0172560000E-01
H2 4.5964540000E-03 8.3205920000E-01 6.9827440000E-01
H3 1.6467370000E-01 6.5805920000E-01 3.5098510000E-01
H4 8.3532630000E-01 3.4194080000E-01 6.4901490000E-01
H5 3.9799130000E-01 5.9763690000E-01 3.9752910000E-01
H6 6.0200870000E-01 4.0236310000E-01 6.0247090000E-01
H7 4.5599400000E-01 5.7547680000E-01 8.1248300000E-01
H8 5.4400600000E-01 4.2452320000E-01 1.8751700000E-01
H9 3.9786280000E-01 7.6200340000E-01 7.5483510000E-01
H10 6.0213720000E-01 2.3799660000E-01 2.4516490000E-01
H11 2.1314700000E-01 6.1416710000E-01 7.6230700000E-01
H12 7.8685300000E-01 3.8583290000E-01 2.3769300000E-01
H13 3.6394300000E-01 2.7810290000E-01 6.6731010000E-01
H14 6.3605700000E-01 7.2189710000E-01 3.3268990000E-01
H15 2.6801180000E-01 8.6193020000E-02 5.1747300000E-01
H16 7.3198820000E-01 9.1380700000E-01 4.8252700000E-01
H17 5.7278820000E-01 9.9420670000E-01 7.8992760000E-01
H18 4.2721180000E-01 5.7933420000E-03 2.1007240000E-01
H19 6.3316730000E-01 1.2799380000E-01 6.2178890000E-01
H20 3.6683270000E-01 8.7200620000E-01 3.7821110000E-01
H21 6.7640410000E-01 1.8926990000E-01 9.1338960000E-01
H22 3.2359590000E-01 8.1073010000E-01 8.6610400000E-02
O1 2.9314700000E-01 1.1723660000E-01 8.6042030000E-01
O2 7.0685300000E-01 8.8276340000E-01 1.3957970000E-01
O3 1.7927870000E-01 4.1518240000E-01 3.4075960000E-02
O4 8.2072130000E-01 5.8481760000E-01 9.6592400000E-01
O5 1.7463970000E-01 4.2832250000E-01 3.9893310000E-01
O6 8.2536030000E-01 5.7167750000E-01 6.0106690000E-01
O7 9.7746110000E-01 1.4101690000E-01 6.1949230000E-01
O8 2.2538890000E-02 8.5898310000E-01 3.8050770000E-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
