#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001929.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_20001929
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            'C18 H28 O6'
_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                94.234695394296
_cell_angle_beta                 91.7753161200112
_cell_angle_gamma                118.442418226847
_cell_formula_units_Z            1
_cell_length_a                   5.82949869834807
_cell_length_b                   5.70917926663369
_cell_length_c                   13.1583383905578
_cell_volume                     382.926
_journal_article_reference       014106
_cod_data_source_file            'data_0124.poscar.cif'
_tcod_computation_log_file
;cod-2219310       6.1404649E+00 2.7023000E+00 2.8573600E+00 5.6494300E-01 3.4223030E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.8294260000E+00   1.7855430000E-02  -2.2994960000E-02
 -2.7352200000E+00   5.0081280000E+00  -1.7875510000E-01
 -3.5332160000E-01  -8.3207000000E-01   1.3127250000E+01
C   H   O  
 18  28   6
Direct
  6.6767740000E-01   7.8642770000E-01   3.1141790000E-01
  3.3232260000E-01   2.1357230000E-01   6.8858210000E-01
  4.4976480000E-01   7.6045090000E-01   2.3386220000E-01
  5.5023520000E-01   2.3954910000E-01   7.6613780000E-01
  5.2271380000E-01   7.8113650000E-01   1.2516330000E-01
  4.7728620000E-01   2.1886350000E-01   8.7483670000E-01
  7.7561030000E-01   9.0963190000E-01   1.0271720000E-01
  2.2438970000E-01   9.0368050000E-02   8.9728280000E-01
  9.9224450000E-01   2.9212770000E-02   1.8023760000E-01
  7.7555090000E-03   9.7078720000E-01   8.1976240000E-01
  9.3107190000E-01   2.7432780000E-02   2.9160510000E-01
  6.8928110000E-02   9.7256720000E-01   7.0839490000E-01
  3.0410030000E-01   6.5776440000E-01   4.3484770000E-02
  6.9589970000E-01   3.4223560000E-01   9.5651520000E-01
  6.9533170000E-01   5.3020830000E-01   3.0317350000E-01
  3.0466830000E-01   4.6979170000E-01   6.9682650000E-01
  5.9552040000E-01   8.3520670000E-01   4.1933300000E-01
  4.0447960000E-01   1.6479330000E-01   5.8066700000E-01
  8.1986480000E-01   9.2280090000E-01   2.3530760000E-02
  1.8013520000E-01   7.7199120000E-02   9.7646920000E-01
  2.6951120000E-01   5.7317160000E-01   2.3849750000E-01
  7.3048880000E-01   4.2682840000E-01   7.6150250000E-01
  4.0291870000E-01   9.2266730000E-01   2.5366140000E-01
  5.9708130000E-01   7.7332660000E-02   7.4633860000E-01
  9.1976390000E-02   3.4340320000E-02   3.3921670000E-01
  9.0802360000E-01   9.6565970000E-01   6.6078330000E-01
  9.2555060000E-01   2.1367250000E-01   3.1340380000E-01
  7.4449400000E-02   7.8632750000E-01   6.8659620000E-01
  3.7227400000E-01   6.9634840000E-01   9.6700500000E-01
  6.2772600000E-01   3.0365160000E-01   3.2995000000E-02
  1.6669330000E-01   7.3391760000E-01   5.6968210000E-02
  8.3330670000E-01   2.6608240000E-01   9.4303180000E-01
  1.9799360000E-01   4.4206390000E-01   4.8302780000E-02
  8.0200640000E-01   5.5793610000E-01   9.5169720000E-01
  5.0788980000E-01   3.5477300000E-01   3.1038290000E-01
  4.9211020000E-01   6.4522700000E-01   6.8961710000E-01
  7.6565000000E-01   5.0033120000E-01   2.2966850000E-01
  2.3435000000E-01   4.9966880000E-01   7.7033150000E-01
  7.4452110000E-01   8.6039910000E-01   4.7803170000E-01
  2.5547890000E-01   1.3960090000E-01   5.2196830000E-01
  5.7646390000E-01   1.6914440000E-02   4.2412980000E-01
  4.2353610000E-01   9.8308560000E-01   5.7587020000E-01
  7.8846570000E-01   4.8691330000E-01   4.4497240000E-01
  2.1153430000E-01   5.1308670000E-01   5.5502760000E-01
  2.0181270000E-01   6.0991970000E-01   4.0668530000E-01
  7.9818730000E-01   3.9008030000E-01   5.9331470000E-01
  3.5214390000E-01   6.0812580000E-01   4.4297690000E-01
  6.4785610000E-01   3.9187420000E-01   5.5702310000E-01
  2.2446810000E-01   1.3803070000E-01   1.5641420000E-01
  7.7553190000E-01   8.6196930000E-01   8.4358580000E-01
  8.8453210000E-01   5.4963300000E-01   3.8296600000E-01
  1.1546790000E-01   4.5036700000E-01   6.1703400000E-01
;
_tcod_database_code              20001929
_tcod_initial_cell_param_db_code 2219310
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2219310.cif
_tcod_initial_coordinate_db_code 2219310
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2219310.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.7023
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.422303
_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 6.6767740000E-01 7.8642770000E-01 3.1141790000E-01
C2 3.3232260000E-01 2.1357230000E-01 6.8858210000E-01
C3 4.4976480000E-01 7.6045090000E-01 2.3386220000E-01
C4 5.5023520000E-01 2.3954910000E-01 7.6613780000E-01
C5 5.2271380000E-01 7.8113650000E-01 1.2516330000E-01
C6 4.7728620000E-01 2.1886350000E-01 8.7483670000E-01
C7 7.7561030000E-01 9.0963190000E-01 1.0271720000E-01
C8 2.2438970000E-01 9.0368050000E-02 8.9728280000E-01
C9 9.9224450000E-01 2.9212770000E-02 1.8023760000E-01
C10 7.7555090000E-03 9.7078720000E-01 8.1976240000E-01
C11 9.3107190000E-01 2.7432780000E-02 2.9160510000E-01
C12 6.8928110000E-02 9.7256720000E-01 7.0839490000E-01
C13 3.0410030000E-01 6.5776440000E-01 4.3484770000E-02
C14 6.9589970000E-01 3.4223560000E-01 9.5651520000E-01
C15 6.9533170000E-01 5.3020830000E-01 3.0317350000E-01
C16 3.0466830000E-01 4.6979170000E-01 6.9682650000E-01
C17 5.9552040000E-01 8.3520670000E-01 4.1933300000E-01
C18 4.0447960000E-01 1.6479330000E-01 5.8066700000E-01
H1 8.1986480000E-01 9.2280090000E-01 2.3530760000E-02
H2 1.8013520000E-01 7.7199120000E-02 9.7646920000E-01
H3 2.6951120000E-01 5.7317160000E-01 2.3849750000E-01
H4 7.3048880000E-01 4.2682840000E-01 7.6150250000E-01
H5 4.0291870000E-01 9.2266730000E-01 2.5366140000E-01
H6 5.9708130000E-01 7.7332660000E-02 7.4633860000E-01
H7 9.1976390000E-02 3.4340320000E-02 3.3921670000E-01
H8 9.0802360000E-01 9.6565970000E-01 6.6078330000E-01
H9 9.2555060000E-01 2.1367250000E-01 3.1340380000E-01
H10 7.4449400000E-02 7.8632750000E-01 6.8659620000E-01
H11 3.7227400000E-01 6.9634840000E-01 9.6700500000E-01
H12 6.2772600000E-01 3.0365160000E-01 3.2995000000E-02
H13 1.6669330000E-01 7.3391760000E-01 5.6968210000E-02
H14 8.3330670000E-01 2.6608240000E-01 9.4303180000E-01
H15 1.9799360000E-01 4.4206390000E-01 4.8302780000E-02
H16 8.0200640000E-01 5.5793610000E-01 9.5169720000E-01
H17 5.0788980000E-01 3.5477300000E-01 3.1038290000E-01
H18 4.9211020000E-01 6.4522700000E-01 6.8961710000E-01
H19 7.6565000000E-01 5.0033120000E-01 2.2966850000E-01
H20 2.3435000000E-01 4.9966880000E-01 7.7033150000E-01
H21 7.4452110000E-01 8.6039910000E-01 4.7803170000E-01
H22 2.5547890000E-01 1.3960090000E-01 5.2196830000E-01
H23 5.7646390000E-01 1.6914440000E-02 4.2412980000E-01
H24 4.2353610000E-01 9.8308560000E-01 5.7587020000E-01
H25 7.8846570000E-01 4.8691330000E-01 4.4497240000E-01
H26 2.1153430000E-01 5.1308670000E-01 5.5502760000E-01
H27 2.0181270000E-01 6.0991970000E-01 4.0668530000E-01
H28 7.9818730000E-01 3.9008030000E-01 5.9331470000E-01
O1 3.5214390000E-01 6.0812580000E-01 4.4297690000E-01
O2 6.4785610000E-01 3.9187420000E-01 5.5702310000E-01
O3 2.2446810000E-01 1.3803070000E-01 1.5641420000E-01
O4 7.7553190000E-01 8.6196930000E-01 8.4358580000E-01
O5 8.8453210000E-01 5.4963300000E-01 3.8296600000E-01
O6 1.1546790000E-01 4.5036700000E-01 6.1703400000E-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
