#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001817.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_20001817
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 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                90
_cell_angle_beta                 89.7287773289734
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.35295423865333
_cell_length_b                   4.710926
_cell_length_c                   9.41259248981856
_cell_volume                     370.383
_journal_article_reference       014106
_cod_data_source_file            'data_0012.poscar.cif'
_tcod_computation_log_file
;cod-4116145       6.1003165E+00 5.0815000E+00 2.6979700E+00 4.4706000E-01 3.1450300E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  8.3401250000E+00   0.0000000000E+00   4.6277370000E-01
  0.0000000000E+00   4.7109260000E+00   0.0000000000E+00
 -4.7698630000E-01   0.0000000000E+00   9.4004990000E+00
C   H   O  
 16  28   8
Direct
  6.3535330000E-01   9.8490660000E-02   6.5873210000E-01
  3.6464670000E-01   9.0150930000E-01   3.4126790000E-01
  3.6464670000E-01   5.9849070000E-01   8.4126790000E-01
  6.3535330000E-01   4.0150930000E-01   1.5873210000E-01
  7.2528190000E-01   1.9464990000E-01   7.8765750000E-01
  2.7471810000E-01   8.0535010000E-01   2.1234250000E-01
  2.7471810000E-01   6.9464990000E-01   7.1234250000E-01
  7.2528190000E-01   3.0535010000E-01   2.8765750000E-01
  8.6275110000E-01   4.0840590000E-04   8.3133180000E-01
  1.3724890000E-01   9.9959160000E-01   1.6866820000E-01
  1.3724890000E-01   5.0040840000E-01   6.6866820000E-01
  8.6275110000E-01   4.9959160000E-01   3.3133180000E-01
  9.3023340000E-01   9.1430000000E-02   9.7519050000E-01
  6.9766580000E-02   9.0857000000E-01   2.4809540000E-02
  6.9766580000E-02   5.9143000000E-01   5.2480950000E-01
  9.3023340000E-01   4.0857000000E-01   4.7519050000E-01
  9.5597890000E-01   1.9601200000E-03   7.4926280000E-01
  4.4021130000E-02   9.9803990000E-01   2.5073720000E-01
  4.4021130000E-02   5.0196010000E-01   7.5073720000E-01
  9.5597890000E-01   4.9803990000E-01   2.4926280000E-01
  9.6816030000E-01   3.1392410000E-01   9.7025330000E-01
  3.1839740000E-02   6.8607590000E-01   2.9746660000E-02
  3.1839740000E-02   8.1392410000E-01   5.2974670000E-01
  9.6816030000E-01   1.8607590000E-01   4.7025330000E-01
  8.3378080000E-01   7.6646520000E-02   5.3310190000E-02
  1.6621920000E-01   9.2335350000E-01   9.4668980000E-01
  1.6621920000E-01   5.7664650000E-01   4.4668980000E-01
  8.3378080000E-01   4.2335350000E-01   5.5331020000E-01
  4.4796750000E-01   2.0401540000E-01   5.4293730000E-01
  5.5203250000E-01   7.9598460000E-01   4.5706270000E-01
  5.5203250000E-01   7.0401540000E-01   9.5706270000E-01
  4.4796750000E-01   2.9598460000E-01   4.2937310000E-02
  6.3733680000E-01   2.1222940000E-01   8.7325370000E-01
  3.6266320000E-01   7.8777060000E-01   1.2674630000E-01
  3.6266320000E-01   7.1222940000E-01   6.2674630000E-01
  6.3733680000E-01   2.8777060000E-01   3.7325370000E-01
  7.6709920000E-01   4.1096020000E-01   7.6707880000E-01
  2.3290080000E-01   5.8903980000E-01   2.3292120000E-01
  2.3290080000E-01   9.1096020000E-01   7.3292120000E-01
  7.6709920000E-01   8.9039810000E-02   2.6707880000E-01
  8.1901310000E-01   7.8233850000E-01   8.3951790000E-01
  1.8098690000E-01   2.1766150000E-01   1.6048210000E-01
  1.8098690000E-01   2.8233850000E-01   6.6048210000E-01
  8.1901310000E-01   7.1766150000E-01   3.3951790000E-01
  5.1332800000E-01   2.7184060000E-01   6.2704200000E-01
  4.8667200000E-01   7.2815940000E-01   3.7295800000E-01
  4.8667200000E-01   7.7184060000E-01   8.7295800000E-01
  5.1332800000E-01   2.2815940000E-01   1.2704200000E-01
  6.6986150000E-01   8.8475880000E-01   5.8734200000E-01
  3.3013850000E-01   1.1524120000E-01   4.1265800000E-01
  3.3013850000E-01   3.8475880000E-01   9.1265800000E-01
  6.6986150000E-01   6.1524120000E-01   8.7342010000E-02
;
_tcod_database_code              20001817
_tcod_initial_cell_param_db_code 4116145
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4116145.cif
_tcod_initial_coordinate_db_code 4116145
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4116145.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    5.0815
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.14503
_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 6.3535330000E-01 9.8490660000E-02 6.5873210000E-01
C2 3.6464670000E-01 9.0150930000E-01 3.4126790000E-01
C3 3.6464670000E-01 5.9849070000E-01 8.4126790000E-01
C4 6.3535330000E-01 4.0150930000E-01 1.5873210000E-01
C5 7.2528190000E-01 1.9464990000E-01 7.8765750000E-01
C6 2.7471810000E-01 8.0535010000E-01 2.1234250000E-01
C7 2.7471810000E-01 6.9464990000E-01 7.1234250000E-01
C8 7.2528190000E-01 3.0535010000E-01 2.8765750000E-01
C9 8.6275110000E-01 4.0840590000E-04 8.3133180000E-01
C10 1.3724890000E-01 9.9959160000E-01 1.6866820000E-01
C11 1.3724890000E-01 5.0040840000E-01 6.6866820000E-01
C12 8.6275110000E-01 4.9959160000E-01 3.3133180000E-01
C13 9.3023340000E-01 9.1430000000E-02 9.7519050000E-01
C14 6.9766580000E-02 9.0857000000E-01 2.4809540000E-02
C15 6.9766580000E-02 5.9143000000E-01 5.2480950000E-01
C16 9.3023340000E-01 4.0857000000E-01 4.7519050000E-01
H1 9.5597890000E-01 1.9601200000E-03 7.4926280000E-01
H2 4.4021130000E-02 9.9803990000E-01 2.5073720000E-01
H3 4.4021130000E-02 5.0196010000E-01 7.5073720000E-01
H4 9.5597890000E-01 4.9803990000E-01 2.4926280000E-01
H5 9.6816030000E-01 3.1392410000E-01 9.7025330000E-01
H6 3.1839740000E-02 6.8607590000E-01 2.9746660000E-02
H7 3.1839740000E-02 8.1392410000E-01 5.2974670000E-01
H8 9.6816030000E-01 1.8607590000E-01 4.7025330000E-01
H9 8.3378080000E-01 7.6646520000E-02 5.3310190000E-02
H10 1.6621920000E-01 9.2335350000E-01 9.4668980000E-01
H11 1.6621920000E-01 5.7664650000E-01 4.4668980000E-01
H12 8.3378080000E-01 4.2335350000E-01 5.5331020000E-01
H13 4.4796750000E-01 2.0401540000E-01 5.4293730000E-01
H14 5.5203250000E-01 7.9598460000E-01 4.5706270000E-01
H15 5.5203250000E-01 7.0401540000E-01 9.5706270000E-01
H16 4.4796750000E-01 2.9598460000E-01 4.2937310000E-02
H17 6.3733680000E-01 2.1222940000E-01 8.7325370000E-01
H18 3.6266320000E-01 7.8777060000E-01 1.2674630000E-01
H19 3.6266320000E-01 7.1222940000E-01 6.2674630000E-01
H20 6.3733680000E-01 2.8777060000E-01 3.7325370000E-01
H21 7.6709920000E-01 4.1096020000E-01 7.6707880000E-01
H22 2.3290080000E-01 5.8903980000E-01 2.3292120000E-01
H23 2.3290080000E-01 9.1096020000E-01 7.3292120000E-01
H24 7.6709920000E-01 8.9039810000E-02 2.6707880000E-01
H25 8.1901310000E-01 7.8233850000E-01 8.3951790000E-01
H26 1.8098690000E-01 2.1766150000E-01 1.6048210000E-01
H27 1.8098690000E-01 2.8233850000E-01 6.6048210000E-01
H28 8.1901310000E-01 7.1766150000E-01 3.3951790000E-01
O1 5.1332800000E-01 2.7184060000E-01 6.2704200000E-01
O2 4.8667200000E-01 7.2815940000E-01 3.7295800000E-01
O3 4.8667200000E-01 7.7184060000E-01 8.7295800000E-01
O4 5.1332800000E-01 2.2815940000E-01 1.2704200000E-01
O5 6.6986150000E-01 8.8475880000E-01 5.8734200000E-01
O6 3.3013850000E-01 1.1524120000E-01 4.1265800000E-01
O7 3.3013850000E-01 3.8475880000E-01 9.1265800000E-01
O8 6.6986150000E-01 6.1524120000E-01 8.7342010000E-02
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
