#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001941.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_20001941
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                90
_cell_angle_beta                 111.729035610461
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.02215297076594
_cell_length_b                   4.943915
_cell_length_c                   10.55155719701
_cell_volume                     388.748
_journal_article_reference       014106
_cod_data_source_file            'data_0136.poscar.cif'
_tcod_computation_log_file
;cod-2211672       6.4485672E+00 3.4954000E+00 2.9697700E+00 6.5781300E-01 3.6275830E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  8.0216110000E+00   0.0000000000E+00  -9.3248330000E-02
  0.0000000000E+00   4.9439150000E+00   0.0000000000E+00
 -3.7921730000E+00   0.0000000000E+00   9.8465620000E+00
C   H   O  
 20  24   6
Direct
  2.8276430000E-01   8.6090080000E-01   8.1906130000E-01
  7.1723570000E-01   3.6090080000E-01   1.8093870000E-01
  3.2377940000E-01   9.5814500000E-01   9.5196190000E-01
  6.7622060000E-01   4.5814500000E-01   4.8038140000E-02
  2.5626250000E-01   8.2959660000E-01   4.0421860000E-02
  7.4373750000E-01   3.2959660000E-01   9.5957810000E-01
  1.4762930000E-01   6.0098960000E-01   9.9677530000E-01
  8.5237070000E-01   1.0098960000E-01   3.2247300000E-03
  1.0851510000E-01   5.0016990000E-01   8.6528520000E-01
  8.9148490000E-01   1.6984850000E-04   1.3471480000E-01
  1.7669290000E-01   6.2852320000E-01   7.7678810000E-01
  8.2330710000E-01   1.2852320000E-01   2.2321190000E-01
  3.4969220000E-01   1.2617180000E-02   7.2252970000E-01
  6.5030780000E-01   5.1261720000E-01   2.7747030000E-01
  5.1565350000E-01   8.8052060000E-01   7.1155560000E-01
  4.8434650000E-01   3.8052060000E-01   2.8844440000E-01
  6.1707470000E-01   5.9762600000E-02   6.4819260000E-01
  3.8292530000E-01   5.5976260000E-01   3.5180740000E-01
  7.8101700000E-01   9.3403800000E-01   6.3513990000E-01
  2.1898300000E-01   4.3403800000E-01   3.6486010000E-01
  8.6166620000E-01   8.3471860000E-01   7.3072590000E-01
  1.3833380000E-01   3.3471860000E-01   2.6927410000E-01
  7.3765520000E-01   7.7632240000E-01   5.5667860000E-01
  2.6234480000E-01   2.7632240000E-01   4.4332140000E-01
  9.4748080000E-02   6.2662740000E-02   5.9205360000E-01
  9.0525190000E-01   5.6266270000E-01   4.0794640000E-01
  8.2371190000E-01   2.6242050000E-01   5.3535340000E-01
  1.7628810000E-01   7.6242050000E-01   4.6464660000E-01
  4.0575450000E-01   1.3783830000E-01   9.8458530000E-01
  5.9424550000E-01   6.3783830000E-01   1.5414680000E-02
  2.8495290000E-01   9.1031750000E-01   1.4173770000E-01
  7.1504710000E-01   4.1031750000E-01   8.5826230000E-01
  9.0598200000E-02   5.0377250000E-01   6.3339280000E-02
  9.0940180000E-01   3.7724810000E-03   9.3666070000E-01
  2.3423320000E-02   3.2492880000E-01   8.2943000000E-01
  9.7657670000E-01   8.2492880000E-01   1.7057000000E-01
  1.4161560000E-01   5.5322340000E-01   6.7346860000E-01
  8.5838440000E-01   5.3223380000E-02   3.2653140000E-01
  3.8273930000E-01   2.2044450000E-01   7.5950170000E-01
  6.1726070000E-01   7.2044450000E-01   2.4049830000E-01
  6.0987330000E-01   8.2776660000E-01   8.1383890000E-01
  3.9012670000E-01   3.2776660000E-01   1.8616110000E-01
  4.8115210000E-01   6.8967490000E-01   6.5532870000E-01
  5.1884790000E-01   1.8967490000E-01   3.4467130000E-01
  5.7401090000E-01   2.9543180000E-01   6.1239360000E-01
  4.2598910000E-01   7.9543180000E-01   3.8760640000E-01
  8.9456250000E-01   1.2944990000E-01   6.0518060000E-01
  1.0543750000E-01   6.2944990000E-01   3.9481940000E-01
  2.1293690000E-01   2.2464240000E-02   5.8537240000E-01
  7.8706310000E-01   5.2246420000E-01   4.1462760000E-01
;
_tcod_database_code              20001941
_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                    3.4954
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.627583
_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 2.8276430000E-01 8.6090080000E-01 8.1906130000E-01
C2 7.1723570000E-01 3.6090080000E-01 1.8093870000E-01
C3 3.2377940000E-01 9.5814500000E-01 9.5196190000E-01
C4 6.7622060000E-01 4.5814500000E-01 4.8038140000E-02
C5 2.5626250000E-01 8.2959660000E-01 4.0421860000E-02
C6 7.4373750000E-01 3.2959660000E-01 9.5957810000E-01
C7 1.4762930000E-01 6.0098960000E-01 9.9677530000E-01
C8 8.5237070000E-01 1.0098960000E-01 3.2247300000E-03
C9 1.0851510000E-01 5.0016990000E-01 8.6528520000E-01
C10 8.9148490000E-01 1.6984850000E-04 1.3471480000E-01
C11 1.7669290000E-01 6.2852320000E-01 7.7678810000E-01
C12 8.2330710000E-01 1.2852320000E-01 2.2321190000E-01
C13 3.4969220000E-01 1.2617180000E-02 7.2252970000E-01
C14 6.5030780000E-01 5.1261720000E-01 2.7747030000E-01
C15 5.1565350000E-01 8.8052060000E-01 7.1155560000E-01
C16 4.8434650000E-01 3.8052060000E-01 2.8844440000E-01
C17 6.1707470000E-01 5.9762600000E-02 6.4819260000E-01
C18 3.8292530000E-01 5.5976260000E-01 3.5180740000E-01
C19 7.8101700000E-01 9.3403800000E-01 6.3513990000E-01
C20 2.1898300000E-01 4.3403800000E-01 3.6486010000E-01
H1 8.6166620000E-01 8.3471860000E-01 7.3072590000E-01
H2 1.3833380000E-01 3.3471860000E-01 2.6927410000E-01
H3 7.3765520000E-01 7.7632240000E-01 5.5667860000E-01
H4 2.6234480000E-01 2.7632240000E-01 4.4332140000E-01
H5 9.4748080000E-02 6.2662740000E-02 5.9205360000E-01
H6 9.0525190000E-01 5.6266270000E-01 4.0794640000E-01
H7 8.2371190000E-01 2.6242050000E-01 5.3535340000E-01
H8 1.7628810000E-01 7.6242050000E-01 4.6464660000E-01
H9 4.0575450000E-01 1.3783830000E-01 9.8458530000E-01
H10 5.9424550000E-01 6.3783830000E-01 1.5414680000E-02
H11 2.8495290000E-01 9.1031750000E-01 1.4173770000E-01
H12 7.1504710000E-01 4.1031750000E-01 8.5826230000E-01
H13 9.0598200000E-02 5.0377250000E-01 6.3339280000E-02
H14 9.0940180000E-01 3.7724810000E-03 9.3666070000E-01
H15 2.3423320000E-02 3.2492880000E-01 8.2943000000E-01
H16 9.7657670000E-01 8.2492880000E-01 1.7057000000E-01
H17 1.4161560000E-01 5.5322340000E-01 6.7346860000E-01
H18 8.5838440000E-01 5.3223380000E-02 3.2653140000E-01
H19 3.8273930000E-01 2.2044450000E-01 7.5950170000E-01
H20 6.1726070000E-01 7.2044450000E-01 2.4049830000E-01
H21 6.0987330000E-01 8.2776660000E-01 8.1383890000E-01
H22 3.9012670000E-01 3.2776660000E-01 1.8616110000E-01
H23 4.8115210000E-01 6.8967490000E-01 6.5532870000E-01
H24 5.1884790000E-01 1.8967490000E-01 3.4467130000E-01
O1 5.7401090000E-01 2.9543180000E-01 6.1239360000E-01
O2 4.2598910000E-01 7.9543180000E-01 3.8760640000E-01
O3 8.9456250000E-01 1.2944990000E-01 6.0518060000E-01
O4 1.0543750000E-01 6.2944990000E-01 3.9481940000E-01
O5 2.1293690000E-01 2.2464240000E-02 5.8537240000E-01
O6 7.8706310000E-01 5.2246420000E-01 4.1462760000E-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
