#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001863.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_20001863
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            'C14 H20 O10'
_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                 93.7069515721072
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.81417148541908
_cell_length_b                   7.521282
_cell_length_c                   9.26945027216618
_cell_volume                     334.933
_journal_article_reference       014106
_cod_data_source_file            'data_0058.poscar.cif'
_tcod_computation_log_file
;cod-2215314       6.3024567E+00 4.2413000E+00 2.6574300E+00 6.8514100E-01 3.3425710E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.8141520000E+00   0.0000000000E+00   1.3697150000E-02
  0.0000000000E+00   7.5212820000E+00   0.0000000000E+00
 -6.2561690000E-01   0.0000000000E+00   9.2483140000E+00
C   H   O  
 14  20  10
Direct
  6.8632570000E-01   9.8722030000E-02   2.0715030000E-01
  3.1367430000E-01   5.9872200000E-01   7.9284970000E-01
  9.4638940000E-01   1.3888350000E-01   3.0253160000E-01
  5.3610570000E-02   6.3888350000E-01   6.9746840000E-01
  9.2058390000E-01   8.8276770000E-02   4.6008430000E-01
  7.9416120000E-02   5.8827680000E-01   5.3991570000E-01
  7.1243650000E-01   2.0695960000E-01   5.2628140000E-01
  2.8756350000E-01   7.0695960000E-01   4.7371860000E-01
  8.2634890000E-01   3.8693310000E-01   1.5681100000E-01
  1.7365110000E-01   8.8693310000E-01   8.4318900000E-01
  8.5600380000E-03   4.0142090000E-01   3.0933870000E-02
  9.9143990000E-01   9.0142090000E-01   9.6906610000E-01
  6.6074970000E-01   5.4944410000E-01   1.9024810000E-01
  3.3925030000E-01   4.9444110000E-02   8.0975190000E-01
  1.2077380000E-01   6.7460930000E-02   2.5994600000E-01
  8.7922630000E-01   5.6746090000E-01   7.4005400000E-01
  8.4014680000E-01   9.5258920000E-01   4.6579770000E-01
  1.5985320000E-01   4.5258920000E-01   5.3420230000E-01
  1.2147990000E-01   9.3892200000E-02   5.1989880000E-01
  8.7852010000E-01   5.9389220000E-01   4.8010120000E-01
  1.4536030000E-01   5.1550100000E-01   4.9800370000E-02
  8.5463970000E-01   1.5500980000E-02   9.5019960000E-01
  8.7768130000E-01   4.2045190000E-01   9.3195260000E-01
  1.2231870000E-01   9.2045190000E-01   6.8047440000E-02
  1.3698650000E-01   2.8333240000E-01   2.1678250000E-02
  8.6301360000E-01   7.8333240000E-01   9.7832170000E-01
  5.1118710000E-01   5.1326370000E-01   2.6839800000E-01
  4.8881290000E-01   1.3263680000E-02   7.3160200000E-01
  5.5206300000E-01   6.0189420000E-01   9.2768710000E-02
  4.4793700000E-01   1.0189420000E-01   9.0723130000E-01
  8.0192700000E-01   6.5162870000E-01   2.3457000000E-01
  1.9807300000E-01   1.5162870000E-01   7.6543000000E-01
  6.3336710000E-01   3.2417450000E-01   7.0350540000E-01
  3.6663290000E-01   8.2417450000E-01   2.9649460000E-01
  6.2084590000E-01   2.3804130000E-01   1.2199210000E-01
  3.7915410000E-01   7.3804130000E-01   8.7800790000E-01
  5.5483350000E-01   9.5853600000E-01   1.9776470000E-01
  4.4516650000E-01   4.5853600000E-01   8.0223530000E-01
  4.9379700000E-01   2.5601960000E-01   4.6229770000E-01
  5.0620300000E-01   7.5601960000E-01   5.3770230000E-01
  7.8700140000E-01   2.5389110000E-01   6.6411020000E-01
  2.1299860000E-01   7.5389110000E-01   3.3588980000E-01
  9.8268600000E-01   3.2868340000E-01   2.8652800000E-01
  1.7313940000E-02   8.2868340000E-01   7.1347200000E-01
;
_tcod_database_code              20001863
_tcod_initial_cell_param_db_code 2215314
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2215314.cif
_tcod_initial_coordinate_db_code 2215314
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2215314.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    4.2413
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.342571
_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 6.8632570000E-01 9.8722030000E-02 2.0715030000E-01
C2 3.1367430000E-01 5.9872200000E-01 7.9284970000E-01
C3 9.4638940000E-01 1.3888350000E-01 3.0253160000E-01
C4 5.3610570000E-02 6.3888350000E-01 6.9746840000E-01
C5 9.2058390000E-01 8.8276770000E-02 4.6008430000E-01
C6 7.9416120000E-02 5.8827680000E-01 5.3991570000E-01
C7 7.1243650000E-01 2.0695960000E-01 5.2628140000E-01
C8 2.8756350000E-01 7.0695960000E-01 4.7371860000E-01
C9 8.2634890000E-01 3.8693310000E-01 1.5681100000E-01
C10 1.7365110000E-01 8.8693310000E-01 8.4318900000E-01
C11 8.5600380000E-03 4.0142090000E-01 3.0933870000E-02
C12 9.9143990000E-01 9.0142090000E-01 9.6906610000E-01
C13 6.6074970000E-01 5.4944410000E-01 1.9024810000E-01
C14 3.3925030000E-01 4.9444110000E-02 8.0975190000E-01
H1 1.2077380000E-01 6.7460930000E-02 2.5994600000E-01
H2 8.7922630000E-01 5.6746090000E-01 7.4005400000E-01
H3 8.4014680000E-01 9.5258920000E-01 4.6579770000E-01
H4 1.5985320000E-01 4.5258920000E-01 5.3420230000E-01
H5 1.2147990000E-01 9.3892200000E-02 5.1989880000E-01
H6 8.7852010000E-01 5.9389220000E-01 4.8010120000E-01
H7 1.4536030000E-01 5.1550100000E-01 4.9800370000E-02
H8 8.5463970000E-01 1.5500980000E-02 9.5019960000E-01
H9 8.7768130000E-01 4.2045190000E-01 9.3195260000E-01
H10 1.2231870000E-01 9.2045190000E-01 6.8047440000E-02
H11 1.3698650000E-01 2.8333240000E-01 2.1678250000E-02
H12 8.6301360000E-01 7.8333240000E-01 9.7832170000E-01
H13 5.1118710000E-01 5.1326370000E-01 2.6839800000E-01
H14 4.8881290000E-01 1.3263680000E-02 7.3160200000E-01
H15 5.5206300000E-01 6.0189420000E-01 9.2768710000E-02
H16 4.4793700000E-01 1.0189420000E-01 9.0723130000E-01
H17 8.0192700000E-01 6.5162870000E-01 2.3457000000E-01
H18 1.9807300000E-01 1.5162870000E-01 7.6543000000E-01
H19 6.3336710000E-01 3.2417450000E-01 7.0350540000E-01
H20 3.6663290000E-01 8.2417450000E-01 2.9649460000E-01
O1 6.2084590000E-01 2.3804130000E-01 1.2199210000E-01
O2 3.7915410000E-01 7.3804130000E-01 8.7800790000E-01
O3 5.5483350000E-01 9.5853600000E-01 1.9776470000E-01
O4 4.4516650000E-01 4.5853600000E-01 8.0223530000E-01
O5 4.9379700000E-01 2.5601960000E-01 4.6229770000E-01
O6 5.0620300000E-01 7.5601960000E-01 5.3770230000E-01
O7 7.8700140000E-01 2.5389110000E-01 6.6411020000E-01
O8 2.1299860000E-01 7.5389110000E-01 3.3588980000E-01
O9 9.8268600000E-01 3.2868340000E-01 2.8652800000E-01
O10 1.7313940000E-02 8.2868340000E-01 7.1347200000E-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
