#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001913.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_20001913
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            'C20 H24 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                89.9992466574771
_cell_angle_beta                 111.779286231422
_cell_angle_gamma                89.9995657382707
_cell_formula_units_Z            1
_cell_length_a                   8.016071421087
_cell_length_b                   4.95096900021924
_cell_length_c                   10.5497266876881
_cell_volume                     388.804
_journal_article_reference       014106
_cod_data_source_file            'data_0108.poscar.cif'
_tcod_computation_log_file
;cod-2211672       6.4486272E+00 3.5277000E+00 2.9699100E+00 6.6399400E-01 3.6339040E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  8.0154780000E+00   3.0293280000E-05  -9.7536960000E-02
  1.9332070000E-05   4.9509690000E+00   4.2392940000E-05
 -3.7947950000E+00   6.9242330000E-05   9.8435900000E+00
C   H   O  
 20  24   6
Direct
  2.8319340000E-01   8.6071670000E-01   8.1910750000E-01
  7.1680720000E-01   3.6071790000E-01   1.8089230000E-01
  3.2376310000E-01   9.5815620000E-01   9.5194120000E-01
  6.7623560000E-01   4.5816000000E-01   4.8057550000E-02
  2.5597790000E-01   8.2981440000E-01   4.0262220000E-02
  7.4402020000E-01   3.2981790000E-01   9.5973680000E-01
  1.4750730000E-01   6.0125660000E-01   9.9655430000E-01
  8.5249190000E-01   1.0125700000E-01   3.4466550000E-03
  1.0888140000E-01   5.0016100000E-01   8.6516350000E-01
  8.9112040000E-01   1.5880110000E-04   1.3483870000E-01
  1.7737190000E-01   6.2828800000E-01   7.7682420000E-01
  8.2263010000E-01   1.2828580000E-01   2.2317760000E-01
  3.5022870000E-01   1.2151060000E-02   7.2262180000E-01
  6.4977030000E-01   5.1215180000E-01   2.7737640000E-01
  5.1621080000E-01   8.8023090000E-01   7.1160510000E-01
  4.8379090000E-01   3.8023130000E-01   2.8839580000E-01
  6.1749530000E-01   5.9699430000E-02   6.4831390000E-01
  3.8250230000E-01   5.5969090000E-01   3.5168380000E-01
  7.8138120000E-01   9.3452240000E-01   6.3490340000E-01
  2.1861960000E-01   4.3452320000E-01   3.6509740000E-01
  8.6229610000E-01   8.3467330000E-01   7.3030930000E-01
  1.3770300000E-01   3.3468190000E-01   2.6969160000E-01
  7.3758760000E-01   7.7751460000E-01   5.5618780000E-01
  2.6241430000E-01   2.7750970000E-01   4.4381240000E-01
  9.5060320000E-02   6.2838510000E-02   5.9195870000E-01
  9.0493850000E-01   5.6283880000E-01   4.0803880000E-01
  8.2390750000E-01   2.6270920000E-01   5.3523460000E-01
  1.7609420000E-01   7.6270680000E-01   4.6476600000E-01
  4.0575850000E-01   1.3766320000E-01   9.8469380000E-01
  5.9423960000E-01   6.3766980000E-01   1.5303730000E-02
  2.8438100000E-01   9.1056440000E-01   1.4153280000E-01
  7.1561500000E-01   4.1056950000E-01   8.5846500000E-01
  9.0293270000E-02   5.0422220000E-01   6.2997240000E-02
  9.0970580000E-01   4.2230060000E-03   9.3700380000E-01
  2.3997530000E-02   3.2486180000E-01   8.2926410000E-01
  9.7600480000E-01   8.2485660000E-01   1.7073920000E-01
  1.4283630000E-01   5.5262070000E-01   6.7360970000E-01
  8.5716690000E-01   5.2614220000E-02   3.2639270000E-01
  3.8333810000E-01   2.1967340000E-01   7.5957090000E-01
  6.1665670000E-01   7.1967400000E-01   2.4042340000E-01
  6.1054350000E-01   8.2736940000E-01   8.1392920000E-01
  3.8945880000E-01   3.2737090000E-01   1.8607250000E-01
  4.8166580000E-01   6.8977170000E-01   6.5525060000E-01
  5.1833900000E-01   1.8977060000E-01   3.4475240000E-01
  5.7428420000E-01   2.9513220000E-01   6.1275850000E-01
  4.2571380000E-01   7.9513720000E-01   3.8723990000E-01
  8.9490460000E-01   1.2984090000E-01   6.0505890000E-01
  1.0509640000E-01   6.2984090000E-01   3.9494410000E-01
  2.1329090000E-01   2.2243920000E-02   5.8530920000E-01
  7.8670850000E-01   5.2224520000E-01   4.1468890000E-01
;
_tcod_database_code              20001913
_tcod_initial_cell_param_db_code 2211672
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2211672.cif
_tcod_initial_coordinate_db_code 2211672
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2211672.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.5277
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.633904
_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 2.8319340000E-01 8.6071670000E-01 8.1910750000E-01
C2 7.1680720000E-01 3.6071790000E-01 1.8089230000E-01
C3 3.2376310000E-01 9.5815620000E-01 9.5194120000E-01
C4 6.7623560000E-01 4.5816000000E-01 4.8057550000E-02
C5 2.5597790000E-01 8.2981440000E-01 4.0262220000E-02
C6 7.4402020000E-01 3.2981790000E-01 9.5973680000E-01
C7 1.4750730000E-01 6.0125660000E-01 9.9655430000E-01
C8 8.5249190000E-01 1.0125700000E-01 3.4466550000E-03
C9 1.0888140000E-01 5.0016100000E-01 8.6516350000E-01
C10 8.9112040000E-01 1.5880110000E-04 1.3483870000E-01
C11 1.7737190000E-01 6.2828800000E-01 7.7682420000E-01
C12 8.2263010000E-01 1.2828580000E-01 2.2317760000E-01
C13 3.5022870000E-01 1.2151060000E-02 7.2262180000E-01
C14 6.4977030000E-01 5.1215180000E-01 2.7737640000E-01
C15 5.1621080000E-01 8.8023090000E-01 7.1160510000E-01
C16 4.8379090000E-01 3.8023130000E-01 2.8839580000E-01
C17 6.1749530000E-01 5.9699430000E-02 6.4831390000E-01
C18 3.8250230000E-01 5.5969090000E-01 3.5168380000E-01
C19 7.8138120000E-01 9.3452240000E-01 6.3490340000E-01
C20 2.1861960000E-01 4.3452320000E-01 3.6509740000E-01
H1 8.6229610000E-01 8.3467330000E-01 7.3030930000E-01
H2 1.3770300000E-01 3.3468190000E-01 2.6969160000E-01
H3 7.3758760000E-01 7.7751460000E-01 5.5618780000E-01
H4 2.6241430000E-01 2.7750970000E-01 4.4381240000E-01
H5 9.5060320000E-02 6.2838510000E-02 5.9195870000E-01
H6 9.0493850000E-01 5.6283880000E-01 4.0803880000E-01
H7 8.2390750000E-01 2.6270920000E-01 5.3523460000E-01
H8 1.7609420000E-01 7.6270680000E-01 4.6476600000E-01
H9 4.0575850000E-01 1.3766320000E-01 9.8469380000E-01
H10 5.9423960000E-01 6.3766980000E-01 1.5303730000E-02
H11 2.8438100000E-01 9.1056440000E-01 1.4153280000E-01
H12 7.1561500000E-01 4.1056950000E-01 8.5846500000E-01
H13 9.0293270000E-02 5.0422220000E-01 6.2997240000E-02
H14 9.0970580000E-01 4.2230060000E-03 9.3700380000E-01
H15 2.3997530000E-02 3.2486180000E-01 8.2926410000E-01
H16 9.7600480000E-01 8.2485660000E-01 1.7073920000E-01
H17 1.4283630000E-01 5.5262070000E-01 6.7360970000E-01
H18 8.5716690000E-01 5.2614220000E-02 3.2639270000E-01
H19 3.8333810000E-01 2.1967340000E-01 7.5957090000E-01
H20 6.1665670000E-01 7.1967400000E-01 2.4042340000E-01
H21 6.1054350000E-01 8.2736940000E-01 8.1392920000E-01
H22 3.8945880000E-01 3.2737090000E-01 1.8607250000E-01
H23 4.8166580000E-01 6.8977170000E-01 6.5525060000E-01
H24 5.1833900000E-01 1.8977060000E-01 3.4475240000E-01
O1 5.7428420000E-01 2.9513220000E-01 6.1275850000E-01
O2 4.2571380000E-01 7.9513720000E-01 3.8723990000E-01
O3 8.9490460000E-01 1.2984090000E-01 6.0505890000E-01
O4 1.0509640000E-01 6.2984090000E-01 3.9494410000E-01
O5 2.1329090000E-01 2.2243920000E-02 5.8530920000E-01
O6 7.8670850000E-01 5.2224520000E-01 4.1468890000E-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
