#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001946.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_20001946
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                 89.6628404234205
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.34194911280415
_cell_length_b                   4.715961
_cell_length_c                   9.4130243919727
_cell_volume                     370.305
_journal_article_reference       014106
_cod_data_source_file            'data_0141.poscar.cif'
_tcod_computation_log_file
;cod-4508026       6.1002973E+00 5.0825000E+00 2.6979600E+00 4.4770100E-01 3.1456610E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  8.3192050000E+00   0.0000000000E+00   6.1558360000E-01
  0.0000000000E+00   4.7159610000E+00   0.0000000000E+00
 -6.3937020000E-01   0.0000000000E+00   9.3912850000E+00
C   H   O  
 16  28   8
Direct
  6.3538190000E-01   9.0113760000E-01   6.5872820000E-01
  3.6461810000E-01   9.8862370000E-02   3.4127180000E-01
  3.6461810000E-01   4.0113760000E-01   8.4127180000E-01
  6.3538190000E-01   5.9886240000E-01   1.5872820000E-01
  8.6304270000E-01   9.9858780000E-01   8.3110810000E-01
  1.3695730000E-01   1.4122360000E-03   1.6889190000E-01
  1.3695730000E-01   4.9858780000E-01   6.6889190000E-01
  8.6304270000E-01   5.0141220000E-01   3.3110810000E-01
  7.2511330000E-01   8.0516770000E-01   7.8776700000E-01
  2.7488670000E-01   1.9483230000E-01   2.1223300000E-01
  2.7488670000E-01   3.0516770000E-01   7.1223300000E-01
  7.2511330000E-01   6.9483230000E-01   2.8776700000E-01
  9.2958490000E-01   9.0953810000E-01   9.7559290000E-01
  7.0415070000E-02   9.0461880000E-02   2.4407050000E-02
  7.0415070000E-02   4.0953810000E-01   5.2440710000E-01
  9.2958490000E-01   5.9046190000E-01   4.7559290000E-01
  8.1987910000E-01   2.1702910000E-01   8.3820240000E-01
  1.8012090000E-01   7.8297090000E-01   1.6179760000E-01
  1.8012090000E-01   7.1702910000E-01   6.6179760000E-01
  8.1987910000E-01   2.8297090000E-01   3.3820240000E-01
  9.5669470000E-01   9.9487180000E-01   7.4928790000E-01
  4.3305310000E-02   5.1282030000E-03   2.5071210000E-01
  4.3305310000E-02   4.9487180000E-01   7.5071210000E-01
  9.5669470000E-01   5.0512820000E-01   2.4928790000E-01
  7.6647190000E-01   5.8864990000E-01   7.6753530000E-01
  2.3352810000E-01   4.1135010000E-01   2.3246470000E-01
  2.3352810000E-01   8.8649910000E-02   7.3246470000E-01
  7.6647190000E-01   9.1135010000E-01   2.6753530000E-01
  6.3692010000E-01   7.8887690000E-01   8.7341010000E-01
  3.6307990000E-01   2.1112310000E-01   1.2658990000E-01
  3.6307990000E-01   2.8887690000E-01   6.2658990000E-01
  6.3692010000E-01   7.1112310000E-01   3.7341010000E-01
  8.3280300000E-01   9.2847210000E-01   5.3404930000E-02
  1.6719700000E-01   7.1527870000E-02   9.4659510000E-01
  1.6719700000E-01   4.2847210000E-01   4.4659510000E-01
  8.3280300000E-01   5.7152790000E-01   5.5340490000E-01
  9.6594380000E-01   6.8627560000E-01   9.7202930000E-01
  3.4056210000E-02   3.1372440000E-01   2.7970690000E-02
  3.4056210000E-02   1.8627560000E-01   5.2797070000E-01
  9.6594380000E-01   8.1372440000E-01   4.7202930000E-01
  4.4766500000E-01   7.9649520000E-01   5.4314660000E-01
  5.5233500000E-01   2.0350480000E-01   4.5685340000E-01
  5.5233500000E-01   2.9649520000E-01   9.5685340000E-01
  4.4766500000E-01   7.0350480000E-01   4.3146630000E-02
  5.1301420000E-01   7.2837010000E-01   6.2716760000E-01
  4.8698580000E-01   2.7162990000E-01   3.7283240000E-01
  4.8698580000E-01   2.2837010000E-01   8.7283240000E-01
  5.1301420000E-01   7.7162990000E-01   1.2716760000E-01
  6.7011610000E-01   1.1435440000E-01   5.8715840000E-01
  3.2988390000E-01   8.8564560000E-01   4.1284160000E-01
  3.2988390000E-01   6.1435440000E-01   9.1284160000E-01
  6.7011610000E-01   3.8564560000E-01   8.7158370000E-02
;
_tcod_database_code              20001946
_tcod_initial_cell_param_db_code 4508026
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4508026.cif
_tcod_initial_coordinate_db_code 4508026
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4508026.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    5.0825
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.145661
_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 6.3538190000E-01 9.0113760000E-01 6.5872820000E-01
C2 3.6461810000E-01 9.8862370000E-02 3.4127180000E-01
C3 3.6461810000E-01 4.0113760000E-01 8.4127180000E-01
C4 6.3538190000E-01 5.9886240000E-01 1.5872820000E-01
C5 8.6304270000E-01 9.9858780000E-01 8.3110810000E-01
C6 1.3695730000E-01 1.4122360000E-03 1.6889190000E-01
C7 1.3695730000E-01 4.9858780000E-01 6.6889190000E-01
C8 8.6304270000E-01 5.0141220000E-01 3.3110810000E-01
C9 7.2511330000E-01 8.0516770000E-01 7.8776700000E-01
C10 2.7488670000E-01 1.9483230000E-01 2.1223300000E-01
C11 2.7488670000E-01 3.0516770000E-01 7.1223300000E-01
C12 7.2511330000E-01 6.9483230000E-01 2.8776700000E-01
C13 9.2958490000E-01 9.0953810000E-01 9.7559290000E-01
C14 7.0415070000E-02 9.0461880000E-02 2.4407050000E-02
C15 7.0415070000E-02 4.0953810000E-01 5.2440710000E-01
C16 9.2958490000E-01 5.9046190000E-01 4.7559290000E-01
H1 8.1987910000E-01 2.1702910000E-01 8.3820240000E-01
H2 1.8012090000E-01 7.8297090000E-01 1.6179760000E-01
H3 1.8012090000E-01 7.1702910000E-01 6.6179760000E-01
H4 8.1987910000E-01 2.8297090000E-01 3.3820240000E-01
H5 9.5669470000E-01 9.9487180000E-01 7.4928790000E-01
H6 4.3305310000E-02 5.1282030000E-03 2.5071210000E-01
H7 4.3305310000E-02 4.9487180000E-01 7.5071210000E-01
H8 9.5669470000E-01 5.0512820000E-01 2.4928790000E-01
H9 7.6647190000E-01 5.8864990000E-01 7.6753530000E-01
H10 2.3352810000E-01 4.1135010000E-01 2.3246470000E-01
H11 2.3352810000E-01 8.8649910000E-02 7.3246470000E-01
H12 7.6647190000E-01 9.1135010000E-01 2.6753530000E-01
H13 6.3692010000E-01 7.8887690000E-01 8.7341010000E-01
H14 3.6307990000E-01 2.1112310000E-01 1.2658990000E-01
H15 3.6307990000E-01 2.8887690000E-01 6.2658990000E-01
H16 6.3692010000E-01 7.1112310000E-01 3.7341010000E-01
H17 8.3280300000E-01 9.2847210000E-01 5.3404930000E-02
H18 1.6719700000E-01 7.1527870000E-02 9.4659510000E-01
H19 1.6719700000E-01 4.2847210000E-01 4.4659510000E-01
H20 8.3280300000E-01 5.7152790000E-01 5.5340490000E-01
H21 9.6594380000E-01 6.8627560000E-01 9.7202930000E-01
H22 3.4056210000E-02 3.1372440000E-01 2.7970690000E-02
H23 3.4056210000E-02 1.8627560000E-01 5.2797070000E-01
H24 9.6594380000E-01 8.1372440000E-01 4.7202930000E-01
H25 4.4766500000E-01 7.9649520000E-01 5.4314660000E-01
H26 5.5233500000E-01 2.0350480000E-01 4.5685340000E-01
H27 5.5233500000E-01 2.9649520000E-01 9.5685340000E-01
H28 4.4766500000E-01 7.0350480000E-01 4.3146630000E-02
O1 5.1301420000E-01 7.2837010000E-01 6.2716760000E-01
O2 4.8698580000E-01 2.7162990000E-01 3.7283240000E-01
O3 4.8698580000E-01 2.2837010000E-01 8.7283240000E-01
O4 5.1301420000E-01 7.7162990000E-01 1.2716760000E-01
O5 6.7011610000E-01 1.1435440000E-01 5.8715840000E-01
O6 3.2988390000E-01 8.8564560000E-01 4.1284160000E-01
O7 3.2988390000E-01 6.1435440000E-01 9.1284160000E-01
O8 6.7011610000E-01 3.8564560000E-01 8.7158370000E-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
