#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001849.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_20001849
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            'C12 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                 110.745969339792
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.6124129770182
_cell_length_b                   7.108023
_cell_length_c                   4.8495383425853
_cell_volume                     342.097
_journal_article_reference       014106
_cod_data_source_file            'data_0044.poscar.cif'
_tcod_computation_log_file
;cod-2014866       5.8144248E+00 5.9081000E+00 2.6425600E+00 8.3960200E-01 3.4821620E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  1.0598920000E+01   0.0000000000E+00  -5.3498040000E-01
  0.0000000000E+00   7.1080230000E+00   0.0000000000E+00
 -1.4870270000E+00   0.0000000000E+00   4.6159260000E+00
C   H   O  
 12  28  10
Direct
  9.2217670000E-01   2.0428260000E-02   4.4399280000E-01
  7.7823310000E-02   2.0428260000E-02   5.5600720000E-01
  4.2217670000E-01   5.2042830000E-01   4.4399280000E-01
  5.7782330000E-01   5.2042830000E-01   5.5600720000E-01
  8.6167190000E-01   2.0193990000E-01   2.8371680000E-01
  1.3832810000E-01   2.0193990000E-01   7.1628320000E-01
  3.6167190000E-01   7.0193990000E-01   2.8371680000E-01
  6.3832810000E-01   7.0193990000E-01   7.1628320000E-01
  9.2445190000E-01   3.7577000000E-01   4.6729480000E-01
  7.5548070000E-02   3.7577000000E-01   5.3270520000E-01
  4.2445190000E-01   8.7577000000E-01   4.6729480000E-01
  5.7554810000E-01   8.7577000000E-01   5.3270520000E-01
  8.8378390000E-01   8.9838170000E-01   3.0087150000E-01
  1.1621610000E-01   8.9838170000E-01   6.9912850000E-01
  3.8378390000E-01   3.9838170000E-01   3.0087150000E-01
  6.1621610000E-01   3.9838170000E-01   6.9912850000E-01
  7.5311300000E-01   1.9968310000E-01   2.3457370000E-01
  2.4688700000E-01   1.9968310000E-01   7.6542630000E-01
  2.5311300000E-01   6.9968310000E-01   2.3457370000E-01
  7.4688700000E-01   6.9968310000E-01   7.6542630000E-01
  8.7940050000E-01   2.0913400000E-01   7.5341260000E-02
  1.2059950000E-01   2.0913400000E-01   9.2465870000E-01
  3.7940050000E-01   7.0913400000E-01   7.5341260000E-02
  6.2059950000E-01   7.0913400000E-01   9.2465870000E-01
  9.0547110000E-01   3.7576600000E-01   6.7601790000E-01
  9.4528870000E-02   3.7576600000E-01   3.2398210000E-01
  4.0547110000E-01   8.7576600000E-01   6.7601790000E-01
  5.9452890000E-01   8.7576600000E-01   3.2398210000E-01
  9.1593290000E-01   8.8554220000E-01   7.9999200000E-01
  8.4067120000E-02   8.8554220000E-01   2.0000800000E-01
  4.1593290000E-01   3.8554220000E-01   7.9999200000E-01
  5.8406710000E-01   3.8554220000E-01   2.0000800000E-01
  7.7215180000E-01   5.5017280000E-01   2.9335870000E-01
  2.2784820000E-01   5.5017280000E-01   7.0664130000E-01
  2.7215180000E-01   5.0172750000E-02   2.9335870000E-01
  7.2784820000E-01   5.0172750000E-02   7.0664130000E-01
  9.5128900000E-01   6.2615550000E-01   1.0144850000E-01
  4.8711000000E-02   6.2615550000E-01   8.9855150000E-01
  4.5128900000E-01   1.2615550000E-01   1.0144850000E-01
  5.4871100000E-01   1.2615550000E-01   8.9855150000E-01
  0.0000000000E+00   7.0306740000E-01   0.0000000000E+00
  5.0000000000E-01   2.0306740000E-01   0.0000000000E+00
  8.7975090000E-01   5.6080610000E-03   6.9734330000E-01
  1.2024910000E-01   5.6080610000E-03   3.0265670000E-01
  3.7975090000E-01   5.0560810000E-01   6.9734330000E-01
  6.2024910000E-01   5.0560810000E-01   3.0265670000E-01
  8.6804830000E-01   5.4681490000E-01   3.0839450000E-01
  1.3195170000E-01   5.4681490000E-01   6.9160550000E-01
  3.6804830000E-01   4.6814910000E-02   3.0839450000E-01
  6.3195170000E-01   4.6814910000E-02   6.9160550000E-01
;
_tcod_database_code              20001849
_tcod_initial_cell_param_db_code 2014866
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2014866.cif
_tcod_initial_coordinate_db_code 2014866
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2014866.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    5.9081
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.482162
_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 9.2217670000E-01 2.0428260000E-02 4.4399280000E-01
C2 7.7823310000E-02 2.0428260000E-02 5.5600720000E-01
C3 4.2217670000E-01 5.2042830000E-01 4.4399280000E-01
C4 5.7782330000E-01 5.2042830000E-01 5.5600720000E-01
C5 8.6167190000E-01 2.0193990000E-01 2.8371680000E-01
C6 1.3832810000E-01 2.0193990000E-01 7.1628320000E-01
C7 3.6167190000E-01 7.0193990000E-01 2.8371680000E-01
C8 6.3832810000E-01 7.0193990000E-01 7.1628320000E-01
C9 9.2445190000E-01 3.7577000000E-01 4.6729480000E-01
C10 7.5548070000E-02 3.7577000000E-01 5.3270520000E-01
C11 4.2445190000E-01 8.7577000000E-01 4.6729480000E-01
C12 5.7554810000E-01 8.7577000000E-01 5.3270520000E-01
H1 8.8378390000E-01 8.9838170000E-01 3.0087150000E-01
H2 1.1621610000E-01 8.9838170000E-01 6.9912850000E-01
H3 3.8378390000E-01 3.9838170000E-01 3.0087150000E-01
H4 6.1621610000E-01 3.9838170000E-01 6.9912850000E-01
H5 7.5311300000E-01 1.9968310000E-01 2.3457370000E-01
H6 2.4688700000E-01 1.9968310000E-01 7.6542630000E-01
H7 2.5311300000E-01 6.9968310000E-01 2.3457370000E-01
H8 7.4688700000E-01 6.9968310000E-01 7.6542630000E-01
H9 8.7940050000E-01 2.0913400000E-01 7.5341260000E-02
H10 1.2059950000E-01 2.0913400000E-01 9.2465870000E-01
H11 3.7940050000E-01 7.0913400000E-01 7.5341260000E-02
H12 6.2059950000E-01 7.0913400000E-01 9.2465870000E-01
H13 9.0547110000E-01 3.7576600000E-01 6.7601790000E-01
H14 9.4528870000E-02 3.7576600000E-01 3.2398210000E-01
H15 4.0547110000E-01 8.7576600000E-01 6.7601790000E-01
H16 5.9452890000E-01 8.7576600000E-01 3.2398210000E-01
H17 9.1593290000E-01 8.8554220000E-01 7.9999200000E-01
H18 8.4067120000E-02 8.8554220000E-01 2.0000800000E-01
H19 4.1593290000E-01 3.8554220000E-01 7.9999200000E-01
H20 5.8406710000E-01 3.8554220000E-01 2.0000800000E-01
H21 7.7215180000E-01 5.5017280000E-01 2.9335870000E-01
H22 2.2784820000E-01 5.5017280000E-01 7.0664130000E-01
H23 2.7215180000E-01 5.0172750000E-02 2.9335870000E-01
H24 7.2784820000E-01 5.0172750000E-02 7.0664130000E-01
H25 9.5128900000E-01 6.2615550000E-01 1.0144850000E-01
H26 4.8711000000E-02 6.2615550000E-01 8.9855150000E-01
H27 4.5128900000E-01 1.2615550000E-01 1.0144850000E-01
H28 5.4871100000E-01 1.2615550000E-01 8.9855150000E-01
O1 0.0000000000E+00 7.0306740000E-01 0.0000000000E+00
O2 5.0000000000E-01 2.0306740000E-01 0.0000000000E+00
O3 8.7975090000E-01 5.6080610000E-03 6.9734330000E-01
O4 1.2024910000E-01 5.6080610000E-03 3.0265670000E-01
O5 3.7975090000E-01 5.0560810000E-01 6.9734330000E-01
O6 6.2024910000E-01 5.0560810000E-01 3.0265670000E-01
O7 8.6804830000E-01 5.4681490000E-01 3.0839450000E-01
O8 1.3195170000E-01 5.4681490000E-01 6.9160550000E-01
O9 3.6804830000E-01 4.6814910000E-02 3.0839450000E-01
O10 6.3195170000E-01 4.6814910000E-02 6.9160550000E-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
