#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001942.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_20001942
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 H28 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                 92.0493256793497
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.10173097145432
_cell_length_b                   5.925109
_cell_length_c                   10.4036946744104
_cell_volume                     375.889
_journal_article_reference       014106
_cod_data_source_file            'data_0137.poscar.cif'
_tcod_computation_log_file
;cod-2214647       5.9731898E+00 5.3671000E+00 2.7034800E+00 6.4539500E-01 3.3488750E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.1015000000E+00   0.0000000000E+00   5.3090470000E-02
  0.0000000000E+00   5.9251090000E+00   0.0000000000E+00
 -4.6248400000E-01   0.0000000000E+00   1.0393410000E+01
C   H   O  
 16  28  10
Direct
  7.1067340000E-02   6.8111700000E-01   1.4986810000E-01
  9.2893270000E-01   1.8111700000E-01   8.5013190000E-01
  2.8598480000E-01   6.5432050000E-01   2.2883740000E-01
  7.1401520000E-01   1.5432050000E-01   7.7116260000E-01
  2.5426070000E-01   4.2784160000E-01   3.0197980000E-01
  7.4573930000E-01   9.2784160000E-01   6.9802020000E-01
  9.3753640000E-02   2.9602610000E-01   2.1291990000E-01
  9.0624640000E-01   7.9602610000E-01   7.8708010000E-01
  9.0727780000E-01   2.2666960000E-01   3.0113710000E-01
  9.2722250000E-02   7.2666960000E-01   6.9886290000E-01
  9.1780520000E-01   4.0406620000E-01   4.0857060000E-01
  8.2194840000E-02   9.0406620000E-01   5.9142940000E-01
  5.2825020000E-01   7.8540090000E-01   6.0831210000E-02
  4.7174980000E-01   2.8540090000E-01   9.3916880000E-01
  5.1220810000E-01   8.5530830000E-01   3.8457020000E-01
  4.8779190000E-01   3.5530830000E-01   6.1542980000E-01
  9.4737020000E-01   7.5563120000E-01   2.1107610000E-01
  5.2629830000E-02   2.5563120000E-01   7.8892390000E-01
  8.1115830000E-02   7.8185880000E-01   6.2964830000E-02
  9.1888420000E-01   2.8185880000E-01   9.3703520000E-01
  4.0893210000E-01   3.4193840000E-01   3.2120380000E-01
  5.9106790000E-01   8.4193840000E-01   6.7879620000E-01
  1.6588320000E-01   1.5312700000E-01   1.6431510000E-01
  8.3411680000E-01   6.5312700000E-01   8.3568490000E-01
  9.4224780000E-01   5.9933170000E-02   3.4110710000E-01
  5.7752180000E-02   5.5993320000E-01   6.5889290000E-01
  8.2422510000E-01   5.5467440000E-01   3.8026640000E-01
  1.7577490000E-01   5.4674320000E-02   6.1973360000E-01
  8.6415080000E-01   3.4174110000E-01   5.0044520000E-01
  1.3584920000E-01   8.4174110000E-01   4.9955480000E-01
  6.6622650000E-01   7.2040840000E-01   8.9771580000E-03
  3.3377350000E-01   2.2040840000E-01   9.9102280000E-01
  5.7502570000E-01   9.3977070000E-01   1.1133910000E-01
  4.2497430000E-01   4.3977070000E-01   8.8866090000E-01
  3.8964770000E-01   8.1368590000E-01   9.9449330000E-01
  6.1035230000E-01   3.1368590000E-01   5.5067080000E-03
  5.2192500000E-01   2.2119090000E-02   4.2583370000E-01
  4.7807500000E-01   5.2211910000E-01   5.7416630000E-01
  6.5544370000E-01   8.2735540000E-01   3.2756720000E-01
  3.4455630000E-01   3.2735540000E-01   6.7243280000E-01
  5.0416580000E-01   7.2849460000E-01   4.5980060000E-01
  4.9583420000E-01   2.2849460000E-01   5.4019940000E-01
  6.6650900000E-01   3.6104300000E-01   1.9449200000E-01
  3.3349100000E-01   8.6104300000E-01   8.0550800000E-01
  6.9885420000E-01   2.1352520000E-01   2.3416690000E-01
  3.0114580000E-01   7.1352520000E-01   7.6583310000E-01
  4.7367570000E-01   6.0865340000E-01   1.5258830000E-01
  5.2632430000E-01   1.0865340000E-01   8.4741170000E-01
  3.1369070000E-01   8.5233770000E-01   3.0396300000E-01
  6.8630930000E-01   3.5233770000E-01   6.9603700000E-01
  1.0594970000E-02   4.5295700000E-01   1.1267930000E-01
  9.8940500000E-01   9.5295700000E-01   8.8732070000E-01
  1.5018360000E-01   4.5829530000E-01   4.2468700000E-01
  8.4981640000E-01   9.5829530000E-01   5.7531300000E-01
;
_tcod_database_code              20001942
_tcod_initial_cell_param_db_code 2214647
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2214647.cif
_tcod_initial_coordinate_db_code 2214647
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2214647.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    5.3671
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.348875
_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 7.1067340000E-02 6.8111700000E-01 1.4986810000E-01
C2 9.2893270000E-01 1.8111700000E-01 8.5013190000E-01
C3 2.8598480000E-01 6.5432050000E-01 2.2883740000E-01
C4 7.1401520000E-01 1.5432050000E-01 7.7116260000E-01
C5 2.5426070000E-01 4.2784160000E-01 3.0197980000E-01
C6 7.4573930000E-01 9.2784160000E-01 6.9802020000E-01
C7 9.3753640000E-02 2.9602610000E-01 2.1291990000E-01
C8 9.0624640000E-01 7.9602610000E-01 7.8708010000E-01
C9 9.0727780000E-01 2.2666960000E-01 3.0113710000E-01
C10 9.2722250000E-02 7.2666960000E-01 6.9886290000E-01
C11 9.1780520000E-01 4.0406620000E-01 4.0857060000E-01
C12 8.2194840000E-02 9.0406620000E-01 5.9142940000E-01
C13 5.2825020000E-01 7.8540090000E-01 6.0831210000E-02
C14 4.7174980000E-01 2.8540090000E-01 9.3916880000E-01
C15 5.1220810000E-01 8.5530830000E-01 3.8457020000E-01
C16 4.8779190000E-01 3.5530830000E-01 6.1542980000E-01
H1 9.4737020000E-01 7.5563120000E-01 2.1107610000E-01
H2 5.2629830000E-02 2.5563120000E-01 7.8892390000E-01
H3 8.1115830000E-02 7.8185880000E-01 6.2964830000E-02
H4 9.1888420000E-01 2.8185880000E-01 9.3703520000E-01
H5 4.0893210000E-01 3.4193840000E-01 3.2120380000E-01
H6 5.9106790000E-01 8.4193840000E-01 6.7879620000E-01
H7 1.6588320000E-01 1.5312700000E-01 1.6431510000E-01
H8 8.3411680000E-01 6.5312700000E-01 8.3568490000E-01
H9 9.4224780000E-01 5.9933170000E-02 3.4110710000E-01
H10 5.7752180000E-02 5.5993320000E-01 6.5889290000E-01
H11 8.2422510000E-01 5.5467440000E-01 3.8026640000E-01
H12 1.7577490000E-01 5.4674320000E-02 6.1973360000E-01
H13 8.6415080000E-01 3.4174110000E-01 5.0044520000E-01
H14 1.3584920000E-01 8.4174110000E-01 4.9955480000E-01
H15 6.6622650000E-01 7.2040840000E-01 8.9771580000E-03
H16 3.3377350000E-01 2.2040840000E-01 9.9102280000E-01
H17 5.7502570000E-01 9.3977070000E-01 1.1133910000E-01
H18 4.2497430000E-01 4.3977070000E-01 8.8866090000E-01
H19 3.8964770000E-01 8.1368590000E-01 9.9449330000E-01
H20 6.1035230000E-01 3.1368590000E-01 5.5067080000E-03
H21 5.2192500000E-01 2.2119090000E-02 4.2583370000E-01
H22 4.7807500000E-01 5.2211910000E-01 5.7416630000E-01
H23 6.5544370000E-01 8.2735540000E-01 3.2756720000E-01
H24 3.4455630000E-01 3.2735540000E-01 6.7243280000E-01
H25 5.0416580000E-01 7.2849460000E-01 4.5980060000E-01
H26 4.9583420000E-01 2.2849460000E-01 5.4019940000E-01
H27 6.6650900000E-01 3.6104300000E-01 1.9449200000E-01
H28 3.3349100000E-01 8.6104300000E-01 8.0550800000E-01
O1 6.9885420000E-01 2.1352520000E-01 2.3416690000E-01
O2 3.0114580000E-01 7.1352520000E-01 7.6583310000E-01
O3 4.7367570000E-01 6.0865340000E-01 1.5258830000E-01
O4 5.2632430000E-01 1.0865340000E-01 8.4741170000E-01
O5 3.1369070000E-01 8.5233770000E-01 3.0396300000E-01
O6 6.8630930000E-01 3.5233770000E-01 6.9603700000E-01
O7 1.0594970000E-02 4.5295700000E-01 1.1267930000E-01
O8 9.8940500000E-01 9.5295700000E-01 8.8732070000E-01
O9 1.5018360000E-01 4.5829530000E-01 4.2468700000E-01
O10 8.4981640000E-01 9.5829530000E-01 5.7531300000E-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
