#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001949.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_20001949
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                95.9892130181776
_cell_angle_beta                 92.7161120435429
_cell_angle_gamma                93.5031320251873
_cell_formula_units_Z            1
_cell_length_a                   4.87635242094603
_cell_length_b                   6.46410618712048
_cell_length_c                   12.067180118737
_cell_volume                     377.035
_journal_article_reference       014106
_cod_data_source_file            'data_0144.poscar.cif'
_tcod_computation_log_file
;cod-2212869       6.1795803E+00 3.6023000E+00 2.7303700E+00 4.7242300E-01 3.2027930E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.8751670000E+00   1.0508030000E-01   2.2754910000E-02
 -5.3277590000E-01   6.4380740000E+00  -2.2808290000E-01
 -6.0891240000E-01  -8.8878630000E-01   1.2018990000E+01
C   H   O  
 18  28   6
Direct
  1.7282830000E-01   7.7003170000E-01   7.7850440000E-01
  8.2717170000E-01   2.2996830000E-01   2.2149560000E-01
  2.8030350000E-01   6.1693840000E-01   6.8405430000E-01
  7.1969650000E-01   3.8306160000E-01   3.1594570000E-01
  3.7037970000E-01   7.4123040000E-01   5.8719160000E-01
  6.2962030000E-01   2.5876960000E-01   4.1280840000E-01
  5.6762460000E-01   9.2514930000E-01   6.2557930000E-01
  4.3237540000E-01   7.4850730000E-02   3.7442070000E-01
  4.7028900000E-01   7.1646630000E-02   7.1852440000E-01
  5.2971100000E-01   9.2835340000E-01   2.8147560000E-01
  3.7768520000E-01   9.5787870000E-01   8.1852900000E-01
  6.2231480000E-01   4.2121290000E-02   1.8147100000E-01
  9.6432450000E-02   6.5181080000E-01   8.7529160000E-01
  9.0356750000E-01   3.4818920000E-01   1.2470840000E-01
  5.7235590000E-02   4.4728290000E-01   6.3941990000E-01
  9.4276440000E-01   5.5271710000E-01   3.6058010000E-01
  2.4545470000E-01   1.1179830000E-01   9.0193510000E-01
  7.5454530000E-01   8.8820170000E-01   9.8064910000E-02
  9.9424440000E-01   3.5048590000E-01   7.0365500000E-01
  5.7555600000E-03   6.4951410000E-01   2.9634500000E-01
  1.2874020000E-01   3.4436350000E-01   5.7076360000E-01
  8.7125980000E-01   6.5563650000E-01   4.2923640000E-01
  4.7618490000E-02   1.5442720000E-01   8.6654180000E-01
  9.5238150000E-01   8.4557280000E-01   1.3345820000E-01
  3.7834520000E-01   2.5311960000E-01   9.2280530000E-01
  6.2165480000E-01   7.4688040000E-01   7.7194710000E-02
  2.0865280000E-01   4.4120840000E-02   9.7948330000E-01
  7.9134720000E-01   9.5587910000E-01   2.0516710000E-02
  7.9350010000E-01   5.0349880000E-01   9.3785540000E-01
  2.0649990000E-01   4.9650120000E-01   6.2144600000E-02
  9.8480970000E-01   8.2926880000E-01   7.4483720000E-01
  1.5190300000E-02   1.7073120000E-01   2.5516280000E-01
  4.5900590000E-01   5.4543190000E-01   7.1871250000E-01
  5.4099410000E-01   4.5456810000E-01   2.8128750000E-01
  4.6220260000E-01   6.4114710000E-01   5.2266220000E-01
  5.3779740000E-01   3.5885290000E-01   4.7733780000E-01
  1.8747180000E-01   8.0234540000E-01   5.4992020000E-01
  8.1252820000E-01   1.9765460000E-01   4.5007980000E-01
  2.9102670000E-01   1.4075600000E-01   6.8331700000E-01
  7.0897330000E-01   8.5924400000E-01   3.1668300000E-01
  6.2826500000E-01   1.9614360000E-01   7.4586070000E-01
  3.7173500000E-01   8.0385640000E-01   2.5413930000E-01
  5.5830370000E-01   8.9926860000E-01   8.5915580000E-01
  4.4169630000E-01   1.0073140000E-01   1.4084420000E-01
  8.7479790000E-01   5.1872530000E-01   6.0891280000E-01
  1.2520210000E-01   4.8127470000E-01   3.9108720000E-01
  7.9156580000E-01   9.5400670000E-01   5.8355910000E-01
  2.0843420000E-01   4.5993300000E-02   4.1644090000E-01
  2.6355660000E-01   6.2334750000E-01   9.5218230000E-01
  7.3644340000E-01   3.7665250000E-01   4.7817750000E-02
  8.3202160000E-01   5.7810420000E-01   8.7005630000E-01
  1.6797840000E-01   4.2189580000E-01   1.2994370000E-01
;
_tcod_database_code              20001949
_tcod_initial_cell_param_db_code 2212869
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2212869.cif
_tcod_initial_coordinate_db_code 2212869
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2212869.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.6023
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.202793
_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 1.7282830000E-01 7.7003170000E-01 7.7850440000E-01
C2 8.2717170000E-01 2.2996830000E-01 2.2149560000E-01
C3 2.8030350000E-01 6.1693840000E-01 6.8405430000E-01
C4 7.1969650000E-01 3.8306160000E-01 3.1594570000E-01
C5 3.7037970000E-01 7.4123040000E-01 5.8719160000E-01
C6 6.2962030000E-01 2.5876960000E-01 4.1280840000E-01
C7 5.6762460000E-01 9.2514930000E-01 6.2557930000E-01
C8 4.3237540000E-01 7.4850730000E-02 3.7442070000E-01
C9 4.7028900000E-01 7.1646630000E-02 7.1852440000E-01
C10 5.2971100000E-01 9.2835340000E-01 2.8147560000E-01
C11 3.7768520000E-01 9.5787870000E-01 8.1852900000E-01
C12 6.2231480000E-01 4.2121290000E-02 1.8147100000E-01
C13 9.6432450000E-02 6.5181080000E-01 8.7529160000E-01
C14 9.0356750000E-01 3.4818920000E-01 1.2470840000E-01
C15 5.7235590000E-02 4.4728290000E-01 6.3941990000E-01
C16 9.4276440000E-01 5.5271710000E-01 3.6058010000E-01
C17 2.4545470000E-01 1.1179830000E-01 9.0193510000E-01
C18 7.5454530000E-01 8.8820170000E-01 9.8064910000E-02
H1 9.9424440000E-01 3.5048590000E-01 7.0365500000E-01
H2 5.7555600000E-03 6.4951410000E-01 2.9634500000E-01
H3 1.2874020000E-01 3.4436350000E-01 5.7076360000E-01
H4 8.7125980000E-01 6.5563650000E-01 4.2923640000E-01
H5 4.7618490000E-02 1.5442720000E-01 8.6654180000E-01
H6 9.5238150000E-01 8.4557280000E-01 1.3345820000E-01
H7 3.7834520000E-01 2.5311960000E-01 9.2280530000E-01
H8 6.2165480000E-01 7.4688040000E-01 7.7194710000E-02
H9 2.0865280000E-01 4.4120840000E-02 9.7948330000E-01
H10 7.9134720000E-01 9.5587910000E-01 2.0516710000E-02
H11 7.9350010000E-01 5.0349880000E-01 9.3785540000E-01
H12 2.0649990000E-01 4.9650120000E-01 6.2144600000E-02
H13 9.8480970000E-01 8.2926880000E-01 7.4483720000E-01
H14 1.5190300000E-02 1.7073120000E-01 2.5516280000E-01
H15 4.5900590000E-01 5.4543190000E-01 7.1871250000E-01
H16 5.4099410000E-01 4.5456810000E-01 2.8128750000E-01
H17 4.6220260000E-01 6.4114710000E-01 5.2266220000E-01
H18 5.3779740000E-01 3.5885290000E-01 4.7733780000E-01
H19 1.8747180000E-01 8.0234540000E-01 5.4992020000E-01
H20 8.1252820000E-01 1.9765460000E-01 4.5007980000E-01
H21 2.9102670000E-01 1.4075600000E-01 6.8331700000E-01
H22 7.0897330000E-01 8.5924400000E-01 3.1668300000E-01
H23 6.2826500000E-01 1.9614360000E-01 7.4586070000E-01
H24 3.7173500000E-01 8.0385640000E-01 2.5413930000E-01
H25 5.5830370000E-01 8.9926860000E-01 8.5915580000E-01
H26 4.4169630000E-01 1.0073140000E-01 1.4084420000E-01
H27 8.7479790000E-01 5.1872530000E-01 6.0891280000E-01
H28 1.2520210000E-01 4.8127470000E-01 3.9108720000E-01
O1 7.9156580000E-01 9.5400670000E-01 5.8355910000E-01
O2 2.0843420000E-01 4.5993300000E-02 4.1644090000E-01
O3 2.6355660000E-01 6.2334750000E-01 9.5218230000E-01
O4 7.3644340000E-01 3.7665250000E-01 4.7817750000E-02
O5 8.3202160000E-01 5.7810420000E-01 8.7005630000E-01
O6 1.6797840000E-01 4.2189580000E-01 1.2994370000E-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
