#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001854.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_20001854
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 H16 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                 96.6860815895679
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.70392388250407
_cell_length_b                   15.69181
_cell_length_c                   5.78224310264919
_cell_volume                     333.786
_journal_article_reference       014106
_cod_data_source_file            'data_0049.poscar.cif'
_tcod_computation_log_file
;cod-4027223       6.9522231E+00 2.6445000E+00 3.3486000E+00 3.9069200E-01 3.7392920E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  3.7028450000E+00   0.0000000000E+00  -8.9392580000E-02
  0.0000000000E+00   1.5691810000E+01   0.0000000000E+00
 -5.3442460000E-01   0.0000000000E+00   5.7574930000E+00
C   H   O  
 20  16   4
Direct
  9.7904670000E-01   6.8677930000E-01   5.1483660000E-01
  2.0953290000E-02   1.8677930000E-01   4.8516340000E-01
  8.4380690000E-02   5.9927250000E-01   4.7455490000E-01
  9.1561930000E-01   9.9272500000E-02   5.2544510000E-01
  7.5868820000E-03   5.3563440000E-01   6.3265320000E-01
  9.9241310000E-01   3.5634370000E-02   3.6734680000E-01
  8.9485320000E-02   4.5144790000E-01   5.8962940000E-01
  9.1051470000E-01   9.5144790000E-01   4.1037060000E-01
  2.4821360000E-01   4.2937510000E-01   3.8854270000E-01
  7.5178640000E-01   9.2937510000E-01   6.1145730000E-01
  3.2350270000E-01   4.9162220000E-01   2.3006090000E-01
  6.7649730000E-01   9.9162220000E-01   7.6993910000E-01
  2.4682870000E-01   5.7804930000E-01   2.7122540000E-01
  7.5317130000E-01   7.8049350000E-02   7.2877460000E-01
  3.3221470000E-01   6.4585070000E-01   1.1930750000E-01
  6.6778530000E-01   1.4585070000E-01   8.8069250000E-01
  2.5587140000E-01   7.2768490000E-01   1.6712720000E-01
  7.4412860000E-01   2.2768490000E-01   8.3287280000E-01
  3.3455340000E-01   8.0455060000E-01   3.1158730000E-02
  6.6544660000E-01   3.0455060000E-01   9.6884130000E-01
  8.7796350000E-01   5.5324100000E-01   7.8427510000E-01
  1.2203650000E-01   5.3241010000E-02   2.1572490000E-01
  2.2996860000E-02   4.0194530000E-01   7.0682770000E-01
  9.7700310000E-01   9.0194530000E-01   2.9317230000E-01
  3.1106380000E-01   3.6301430000E-01   3.6082410000E-01
  6.8893620000E-01   8.6301430000E-01   6.3917590000E-01
  4.5160310000E-01   4.7498940000E-01   7.6680610000E-02
  5.4839690000E-01   9.7498940000E-01   9.2331940000E-01
  4.6557290000E-01   6.3274360000E-01   9.6612960000E-01
  5.3442710000E-01   1.3274360000E-01   3.3870380000E-02
  4.9401630000E-01   8.5008370000E-01   1.4377490000E-01
  5.0598370000E-01   3.5008370000E-01   8.5622510000E-01
  8.3069280000E-02   8.3602430000E-01   9.5999550000E-01
  9.1693070000E-01   3.3602430000E-01   4.0004460000E-02
  4.8272970000E-01   7.8621100000E-01   8.8770410000E-01
  5.1727030000E-01   2.8621100000E-01   1.1229590000E-01
  7.9972910000E-01   7.1131380000E-01   6.6824280000E-01
  2.0027090000E-01   2.1131380000E-01   3.3175720000E-01
  8.4386800000E-02   7.4898660000E-01   3.6176340000E-01
  9.1561320000E-01   2.4898660000E-01   6.3823660000E-01
;
_tcod_database_code              20001854
_tcod_initial_cell_param_db_code 4027223
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4027223.cif
_tcod_initial_coordinate_db_code 4027223
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4027223.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.6445
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.739292
_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 9.7904670000E-01 6.8677930000E-01 5.1483660000E-01
C2 2.0953290000E-02 1.8677930000E-01 4.8516340000E-01
C3 8.4380690000E-02 5.9927250000E-01 4.7455490000E-01
C4 9.1561930000E-01 9.9272500000E-02 5.2544510000E-01
C5 7.5868820000E-03 5.3563440000E-01 6.3265320000E-01
C6 9.9241310000E-01 3.5634370000E-02 3.6734680000E-01
C7 8.9485320000E-02 4.5144790000E-01 5.8962940000E-01
C8 9.1051470000E-01 9.5144790000E-01 4.1037060000E-01
C9 2.4821360000E-01 4.2937510000E-01 3.8854270000E-01
C10 7.5178640000E-01 9.2937510000E-01 6.1145730000E-01
C11 3.2350270000E-01 4.9162220000E-01 2.3006090000E-01
C12 6.7649730000E-01 9.9162220000E-01 7.6993910000E-01
C13 2.4682870000E-01 5.7804930000E-01 2.7122540000E-01
C14 7.5317130000E-01 7.8049350000E-02 7.2877460000E-01
C15 3.3221470000E-01 6.4585070000E-01 1.1930750000E-01
C16 6.6778530000E-01 1.4585070000E-01 8.8069250000E-01
C17 2.5587140000E-01 7.2768490000E-01 1.6712720000E-01
C18 7.4412860000E-01 2.2768490000E-01 8.3287280000E-01
C19 3.3455340000E-01 8.0455060000E-01 3.1158730000E-02
C20 6.6544660000E-01 3.0455060000E-01 9.6884130000E-01
H1 8.7796350000E-01 5.5324100000E-01 7.8427510000E-01
H2 1.2203650000E-01 5.3241010000E-02 2.1572490000E-01
H3 2.2996860000E-02 4.0194530000E-01 7.0682770000E-01
H4 9.7700310000E-01 9.0194530000E-01 2.9317230000E-01
H5 3.1106380000E-01 3.6301430000E-01 3.6082410000E-01
H6 6.8893620000E-01 8.6301430000E-01 6.3917590000E-01
H7 4.5160310000E-01 4.7498940000E-01 7.6680610000E-02
H8 5.4839690000E-01 9.7498940000E-01 9.2331940000E-01
H9 4.6557290000E-01 6.3274360000E-01 9.6612960000E-01
H10 5.3442710000E-01 1.3274360000E-01 3.3870380000E-02
H11 4.9401630000E-01 8.5008370000E-01 1.4377490000E-01
H12 5.0598370000E-01 3.5008370000E-01 8.5622510000E-01
H13 8.3069280000E-02 8.3602430000E-01 9.5999550000E-01
H14 9.1693070000E-01 3.3602430000E-01 4.0004460000E-02
H15 4.8272970000E-01 7.8621100000E-01 8.8770410000E-01
H16 5.1727030000E-01 2.8621100000E-01 1.1229590000E-01
O1 7.9972910000E-01 7.1131380000E-01 6.6824280000E-01
O2 2.0027090000E-01 2.1131380000E-01 3.3175720000E-01
O3 8.4386800000E-02 7.4898660000E-01 3.6176340000E-01
O4 9.1561320000E-01 2.4898660000E-01 6.3823660000E-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
