#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001921.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_20001921
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            'C24 H24 O4'
_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                 93.4106605624373
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.79563265361159
_cell_length_b                   9.421171
_cell_length_c                   6.42108657674973
_cell_volume                     410.368
_journal_article_reference       014106
_cod_data_source_file            'data_0116.poscar.cif'
_tcod_computation_log_file
;cod-2238762       6.6541458E+00 2.4759000E+00 3.3083900E+00 3.9236000E-01 3.7007500E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.7945720000E+00   0.0000000000E+00   1.2006040000E-01
  0.0000000000E+00   9.4211710000E+00   0.0000000000E+00
 -4.9518660000E-01   0.0000000000E+00   6.4019640000E+00
C   H   O  
 24  24   4
Direct
  4.5842030000E-01   3.5878860000E-01   3.3200170000E-01
  5.4157970000E-01   6.4121140000E-01   6.6799830000E-01
  5.4157970000E-01   8.5878860000E-01   1.6799830000E-01
  4.5842030000E-01   1.4121140000E-01   8.3200170000E-01
  2.7277340000E-01   3.5917310000E-01   2.2019670000E-01
  7.2722660000E-01   6.4082690000E-01   7.7980330000E-01
  7.2722660000E-01   8.5917310000E-01   2.7980330000E-01
  2.7277340000E-01   1.4082690000E-01   7.2019670000E-01
  2.4510430000E-01   4.2744650000E-01   3.0995590000E-02
  7.5489570000E-01   5.7255350000E-01   9.6900440000E-01
  7.5489570000E-01   9.2744650000E-01   4.6900440000E-01
  2.4510430000E-01   7.2553540000E-02   5.3099560000E-01
  4.0510930000E-01   4.9903080000E-01   9.4466550000E-01
  5.9489070000E-01   5.0096920000E-01   5.5334480000E-02
  5.9489070000E-01   9.9903080000E-01   5.5533450000E-01
  4.0510930000E-01   9.6915850000E-04   4.4466550000E-01
  3.8399660000E-01   5.7146720000E-01   7.4866370000E-01
  6.1600340000E-01   4.2853280000E-01   2.5133630000E-01
  6.1600340000E-01   7.1467240000E-02   7.5133630000E-01
  3.8399660000E-01   9.2853280000E-01   2.4866370000E-01
  1.5679000000E-01   6.5765710000E-01   4.7089570000E-01
  8.4321000000E-01   3.4234290000E-01   5.2910430000E-01
  8.4321000000E-01   1.5765710000E-01   2.9104280000E-02
  1.5679000000E-01   8.4234290000E-01   9.7089570000E-01
  4.7406370000E-01   3.0520900000E-01   4.8048880000E-01
  5.2593630000E-01   6.9479100000E-01   5.1951120000E-01
  5.2593630000E-01   8.0520900000E-01   1.9511160000E-02
  4.7406370000E-01   1.9479100000E-01   9.8048880000E-01
  1.5121600000E-01   3.0470910000E-01   2.8645940000E-01
  8.4878400000E-01   6.9529090000E-01   7.1354060000E-01
  8.4878400000E-01   8.0470910000E-01   2.1354060000E-01
  1.5121600000E-01   1.9529090000E-01   7.8645940000E-01
  1.0316190000E-01   4.2622780000E-01   9.4589500000E-01
  8.9683810000E-01   5.7377220000E-01   5.4104980000E-02
  8.9683810000E-01   9.2622780000E-01   5.5410500000E-01
  1.0316190000E-01   7.3772200000E-02   4.4589500000E-01
  5.5055120000E-03   6.3394950000E-01   4.1783190000E-01
  9.9449450000E-01   3.6605050000E-01   5.8216810000E-01
  9.9449450000E-01   1.3394950000E-01   8.2168080000E-02
  5.5055120000E-03   8.6605050000E-01   9.1783190000E-01
  1.7352460000E-01   7.6901220000E-01   5.1606670000E-01
  8.2647540000E-01   2.3098780000E-01   4.8393330000E-01
  8.2647540000E-01   2.6901220000E-01   9.8393330000E-01
  1.7352460000E-01   7.3098780000E-01   1.6066720000E-02
  2.5549730000E-01   6.3231140000E-01   3.4825280000E-01
  7.4450270000E-01   3.6768860000E-01   6.5174720000E-01
  7.4450270000E-01   1.3231140000E-01   1.5174720000E-01
  2.5549730000E-01   8.6768860000E-01   8.4825280000E-01
  1.9656970000E-01   5.6696120000E-01   6.5243100000E-01
  8.0343030000E-01   4.3303880000E-01   3.4756900000E-01
  8.0343030000E-01   6.6961200000E-02   8.4756900000E-01
  1.9656970000E-01   9.3303880000E-01   1.5243100000E-01
;
_tcod_database_code              20001921
_tcod_initial_cell_param_db_code 2238762
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2238762.cif
_tcod_initial_coordinate_db_code 2238762
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2238762.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.4759
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.70075
_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 4.5842030000E-01 3.5878860000E-01 3.3200170000E-01
C2 5.4157970000E-01 6.4121140000E-01 6.6799830000E-01
C3 5.4157970000E-01 8.5878860000E-01 1.6799830000E-01
C4 4.5842030000E-01 1.4121140000E-01 8.3200170000E-01
C5 2.7277340000E-01 3.5917310000E-01 2.2019670000E-01
C6 7.2722660000E-01 6.4082690000E-01 7.7980330000E-01
C7 7.2722660000E-01 8.5917310000E-01 2.7980330000E-01
C8 2.7277340000E-01 1.4082690000E-01 7.2019670000E-01
C9 2.4510430000E-01 4.2744650000E-01 3.0995590000E-02
C10 7.5489570000E-01 5.7255350000E-01 9.6900440000E-01
C11 7.5489570000E-01 9.2744650000E-01 4.6900440000E-01
C12 2.4510430000E-01 7.2553540000E-02 5.3099560000E-01
C13 4.0510930000E-01 4.9903080000E-01 9.4466550000E-01
C14 5.9489070000E-01 5.0096920000E-01 5.5334480000E-02
C15 5.9489070000E-01 9.9903080000E-01 5.5533450000E-01
C16 4.0510930000E-01 9.6915850000E-04 4.4466550000E-01
C17 3.8399660000E-01 5.7146720000E-01 7.4866370000E-01
C18 6.1600340000E-01 4.2853280000E-01 2.5133630000E-01
C19 6.1600340000E-01 7.1467240000E-02 7.5133630000E-01
C20 3.8399660000E-01 9.2853280000E-01 2.4866370000E-01
C21 1.5679000000E-01 6.5765710000E-01 4.7089570000E-01
C22 8.4321000000E-01 3.4234290000E-01 5.2910430000E-01
C23 8.4321000000E-01 1.5765710000E-01 2.9104280000E-02
C24 1.5679000000E-01 8.4234290000E-01 9.7089570000E-01
H1 4.7406370000E-01 3.0520900000E-01 4.8048880000E-01
H2 5.2593630000E-01 6.9479100000E-01 5.1951120000E-01
H3 5.2593630000E-01 8.0520900000E-01 1.9511160000E-02
H4 4.7406370000E-01 1.9479100000E-01 9.8048880000E-01
H5 1.5121600000E-01 3.0470910000E-01 2.8645940000E-01
H6 8.4878400000E-01 6.9529090000E-01 7.1354060000E-01
H7 8.4878400000E-01 8.0470910000E-01 2.1354060000E-01
H8 1.5121600000E-01 1.9529090000E-01 7.8645940000E-01
H9 1.0316190000E-01 4.2622780000E-01 9.4589500000E-01
H10 8.9683810000E-01 5.7377220000E-01 5.4104980000E-02
H11 8.9683810000E-01 9.2622780000E-01 5.5410500000E-01
H12 1.0316190000E-01 7.3772200000E-02 4.4589500000E-01
H13 5.5055120000E-03 6.3394950000E-01 4.1783190000E-01
H14 9.9449450000E-01 3.6605050000E-01 5.8216810000E-01
H15 9.9449450000E-01 1.3394950000E-01 8.2168080000E-02
H16 5.5055120000E-03 8.6605050000E-01 9.1783190000E-01
H17 1.7352460000E-01 7.6901220000E-01 5.1606670000E-01
H18 8.2647540000E-01 2.3098780000E-01 4.8393330000E-01
H19 8.2647540000E-01 2.6901220000E-01 9.8393330000E-01
H20 1.7352460000E-01 7.3098780000E-01 1.6066720000E-02
H21 2.5549730000E-01 6.3231140000E-01 3.4825280000E-01
H22 7.4450270000E-01 3.6768860000E-01 6.5174720000E-01
H23 7.4450270000E-01 1.3231140000E-01 1.5174720000E-01
H24 2.5549730000E-01 8.6768860000E-01 8.4825280000E-01
O1 1.9656970000E-01 5.6696120000E-01 6.5243100000E-01
O2 8.0343030000E-01 4.3303880000E-01 3.4756900000E-01
O3 8.0343030000E-01 6.6961200000E-02 8.4756900000E-01
O4 1.9656970000E-01 9.3303880000E-01 1.5243100000E-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
