#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001924.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_20001924
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 H16 O16'
_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                 127.226790663003
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.43639816409486
_cell_length_b                   9.62807
_cell_length_c                   6.78691468380515
_cell_volume                     386.921
_journal_article_reference       014106
_cod_data_source_file            'data_0119.poscar.cif'
_tcod_computation_log_file
;cod-7100672       6.6629300E+00 2.7610000E+00 3.0937100E+00 1.4087000E+00 4.5024100E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  7.4358030000E+00   0.0000000000E+00   9.4081880000E-02
  0.0000000000E+00   9.6280700000E+00   0.0000000000E+00
 -4.1739310000E+00   0.0000000000E+00   5.3516830000E+00
C   H   O  
 16  16  16
Direct
  4.7341340000E-01   3.5278530000E-01   2.5231870000E-01
  5.2658660000E-01   6.4721470000E-01   7.4768130000E-01
  5.2658660000E-01   8.5278530000E-01   2.4768130000E-01
  4.7341340000E-01   1.4721470000E-01   7.5231870000E-01
  3.0830680000E-01   4.3904580000E-01   2.4911920000E-01
  6.9169320000E-01   5.6095420000E-01   7.5088080000E-01
  6.9169320000E-01   9.3904580000E-01   2.5088080000E-01
  3.0830680000E-01   6.0954200000E-02   7.4911920000E-01
  1.3354560000E-01   3.9698680000E-01   2.4516760000E-01
  8.6645440000E-01   6.0301320000E-01   7.5483240000E-01
  8.6645440000E-01   8.9698680000E-01   2.5483240000E-01
  1.3354560000E-01   1.0301320000E-01   7.4516760000E-01
  4.7524560000E-02   2.5718200000E-01   2.3803240000E-01
  9.5247540000E-01   7.4281800000E-01   7.6196760000E-01
  9.5247540000E-01   7.5718200000E-01   2.6196760000E-01
  4.7524560000E-02   2.4281800000E-01   7.3803240000E-01
  3.3212420000E-01   5.4984390000E-01   2.4678820000E-01
  6.6787580000E-01   4.5015610000E-01   7.5321180000E-01
  6.6787580000E-01   4.9843960000E-02   2.5321180000E-01
  3.3212420000E-01   9.5015610000E-01   7.4678820000E-01
  3.3195430000E-02   4.7752280000E-01   2.4670440000E-01
  9.6680460000E-01   5.2247720000E-01   7.5329560000E-01
  9.6680460000E-01   9.7752280000E-01   2.5329560000E-01
  3.3195430000E-02   2.2477190000E-02   7.4670440000E-01
  7.2879130000E-01   3.6336130000E-01   2.4581910000E-01
  2.7120870000E-01   6.3663870000E-01   7.5418090000E-01
  2.7120870000E-01   8.6336130000E-01   2.5418090000E-01
  7.2879130000E-01   1.3663870000E-01   7.4581910000E-01
  2.8470220000E-01   1.6183890000E-01   2.4518720000E-01
  7.1529780000E-01   8.3816110000E-01   7.5481280000E-01
  7.1529780000E-01   6.6183890000E-01   2.5481280000E-01
  2.8470220000E-01   3.3816110000E-01   7.4518720000E-01
  6.2385600000E-01   4.2702630000E-01   2.5228200000E-01
  3.7614400000E-01   5.7297370000E-01   7.4771800000E-01
  3.7614400000E-01   9.2702630000E-01   2.4771800000E-01
  6.2385600000E-01   7.2973760000E-02   7.5228200000E-01
  4.7507290000E-01   2.2284600000E-01   2.5125910000E-01
  5.2492710000E-01   7.7715400000E-01   7.4874090000E-01
  5.2492710000E-01   7.2284600000E-01   2.4874090000E-01
  4.7507290000E-01   2.7715400000E-01   7.5125910000E-01
  1.4526580000E-01   1.4140230000E-01   2.3788400000E-01
  8.5473420000E-01   8.5859770000E-01   7.6211600000E-01
  8.5473420000E-01   6.4140230000E-01   2.6211600000E-01
  1.4526580000E-01   3.5859770000E-01   7.3788400000E-01
  8.7908130000E-01   2.4482530000E-01   2.3555880000E-01
  1.2091870000E-01   7.5517470000E-01   7.6444120000E-01
  1.2091870000E-01   7.4482530000E-01   2.6444120000E-01
  8.7908130000E-01   2.5517470000E-01   7.3555880000E-01
;
_tcod_database_code              20001924
_tcod_initial_cell_param_db_code 7100672
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/7100672.cif
_tcod_initial_coordinate_db_code 7100672
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/7100672.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.761
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.50241
_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 4.7341340000E-01 3.5278530000E-01 2.5231870000E-01
C2 5.2658660000E-01 6.4721470000E-01 7.4768130000E-01
C3 5.2658660000E-01 8.5278530000E-01 2.4768130000E-01
C4 4.7341340000E-01 1.4721470000E-01 7.5231870000E-01
C5 3.0830680000E-01 4.3904580000E-01 2.4911920000E-01
C6 6.9169320000E-01 5.6095420000E-01 7.5088080000E-01
C7 6.9169320000E-01 9.3904580000E-01 2.5088080000E-01
C8 3.0830680000E-01 6.0954200000E-02 7.4911920000E-01
C9 1.3354560000E-01 3.9698680000E-01 2.4516760000E-01
C10 8.6645440000E-01 6.0301320000E-01 7.5483240000E-01
C11 8.6645440000E-01 8.9698680000E-01 2.5483240000E-01
C12 1.3354560000E-01 1.0301320000E-01 7.4516760000E-01
C13 4.7524560000E-02 2.5718200000E-01 2.3803240000E-01
C14 9.5247540000E-01 7.4281800000E-01 7.6196760000E-01
C15 9.5247540000E-01 7.5718200000E-01 2.6196760000E-01
C16 4.7524560000E-02 2.4281800000E-01 7.3803240000E-01
H1 3.3212420000E-01 5.4984390000E-01 2.4678820000E-01
H2 6.6787580000E-01 4.5015610000E-01 7.5321180000E-01
H3 6.6787580000E-01 4.9843960000E-02 2.5321180000E-01
H4 3.3212420000E-01 9.5015610000E-01 7.4678820000E-01
H5 3.3195430000E-02 4.7752280000E-01 2.4670440000E-01
H6 9.6680460000E-01 5.2247720000E-01 7.5329560000E-01
H7 9.6680460000E-01 9.7752280000E-01 2.5329560000E-01
H8 3.3195430000E-02 2.2477190000E-02 7.4670440000E-01
H9 7.2879130000E-01 3.6336130000E-01 2.4581910000E-01
H10 2.7120870000E-01 6.3663870000E-01 7.5418090000E-01
H11 2.7120870000E-01 8.6336130000E-01 2.5418090000E-01
H12 7.2879130000E-01 1.3663870000E-01 7.4581910000E-01
H13 2.8470220000E-01 1.6183890000E-01 2.4518720000E-01
H14 7.1529780000E-01 8.3816110000E-01 7.5481280000E-01
H15 7.1529780000E-01 6.6183890000E-01 2.5481280000E-01
H16 2.8470220000E-01 3.3816110000E-01 7.4518720000E-01
O1 6.2385600000E-01 4.2702630000E-01 2.5228200000E-01
O2 3.7614400000E-01 5.7297370000E-01 7.4771800000E-01
O3 3.7614400000E-01 9.2702630000E-01 2.4771800000E-01
O4 6.2385600000E-01 7.2973760000E-02 7.5228200000E-01
O5 4.7507290000E-01 2.2284600000E-01 2.5125910000E-01
O6 5.2492710000E-01 7.7715400000E-01 7.4874090000E-01
O7 5.2492710000E-01 7.2284600000E-01 2.4874090000E-01
O8 4.7507290000E-01 2.7715400000E-01 7.5125910000E-01
O9 1.4526580000E-01 1.4140230000E-01 2.3788400000E-01
O10 8.5473420000E-01 8.5859770000E-01 7.6211600000E-01
O11 8.5473420000E-01 6.4140230000E-01 2.6211600000E-01
O12 1.4526580000E-01 3.5859770000E-01 7.3788400000E-01
O13 8.7908130000E-01 2.4482530000E-01 2.3555880000E-01
O14 1.2091870000E-01 7.5517470000E-01 7.6444120000E-01
O15 1.2091870000E-01 7.4482530000E-01 2.6444120000E-01
O16 8.7908130000E-01 2.5517470000E-01 7.3555880000E-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
