#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001889.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_20001889
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 H12 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                103.199807821957
_cell_angle_beta                 103.071393411666
_cell_angle_gamma                102.184092444891
_cell_formula_units_Z            1
_cell_length_a                   6.28529751406007
_cell_length_b                   6.5665258034566
_cell_length_c                   9.14206237292401
_cell_volume                     343.827
_journal_article_reference       014106
_cod_data_source_file            'data_0084.poscar.cif'
_tcod_computation_log_file
;cod-2004431       7.2182733E+00 1.6495000E+00 3.6218700E+00 6.3210400E-01 4.2539740E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.2851430000E+00   2.3832120000E-02  -3.7072090000E-02
 -1.4088500000E+00   6.4093730000E+00   2.3311060000E-01
 -2.0069430000E+00  -2.8868280000E+00   8.4389400000E+00
C   H   O  
 20  12   6
Direct
  7.8290420000E-01   1.7465240000E-01   9.5653550000E-01
  2.1709580000E-01   8.2534760000E-01   4.3464540000E-02
  6.6573170000E-01   4.6558050000E-02   8.0375550000E-01
  3.3426830000E-01   9.5344190000E-01   1.9624450000E-01
  7.8475410000E-01   9.9626820000E-01   6.9425420000E-01
  2.1524590000E-01   3.7318490000E-03   3.0574580000E-01
  2.1887280000E-02   7.4002780000E-02   7.3894270000E-01
  9.7811270000E-01   9.2599720000E-01   2.6105730000E-01
  1.4023810000E-01   1.9945440000E-01   8.9243120000E-01
  8.5976190000E-01   8.0054560000E-01   1.0756880000E-01
  2.2468850000E-02   2.5448940000E-01   3.3058650000E-03
  9.7753110000E-01   7.4551060000E-01   9.9669410000E-01
  1.4061740000E-01   3.9258050000E-01   1.6253590000E-01
  8.5938260000E-01   6.0741950000E-01   8.3746410000E-01
  3.9346440000E-01   4.7594500000E-01   2.2774820000E-01
  6.0653560000E-01   5.2405500000E-01   7.7225180000E-01
  2.3499750000E-01   6.0840030000E-01   4.1708660000E-01
  7.6500250000E-01   3.9159970000E-01   5.8291340000E-01
  5.2649140000E-02   4.7268430000E-01   2.7888080000E-01
  9.4735090000E-01   5.2731570000E-01   7.2111920000E-01
  6.8937270000E-01   2.1247110000E-01   4.0071730000E-02
  3.1062730000E-01   7.8752890000E-01   9.5992830000E-01
  4.8251120000E-01   9.8379070000E-01   7.6901800000E-01
  5.1748880000E-01   1.6209310000E-02   2.3098200000E-01
  6.9351370000E-01   8.9754150000E-01   5.7526490000E-01
  3.0648630000E-01   1.0245850000E-01   4.2473510000E-01
  1.1432270000E-01   3.4760260000E-02   6.5435750000E-01
  8.8567730000E-01   9.6523970000E-01   3.4564250000E-01
  3.2276380000E-01   2.5828140000E-01   9.2629760000E-01
  6.7723620000E-01   7.4171860000E-01   7.3702370000E-02
  8.7748270000E-01   4.5032920000E-01   2.7652280000E-01
  1.2251730000E-01   5.4967080000E-01   7.2347720000E-01
  4.4781420000E-01   6.0815250000E-01   3.8225420000E-01
  5.5218580000E-01   3.9184750000E-01   6.1774580000E-01
  2.3476250000E-01   7.1499010000E-01   5.4437500000E-01
  7.6523750000E-01   2.8500990000E-01   4.5562500000E-01
  5.4315750000E-01   4.4506390000E-01   1.6921820000E-01
  4.5684250000E-01   5.5493610000E-01   8.3078180000E-01
;
_tcod_database_code              20001889
_tcod_initial_cell_param_db_code 2004431
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2004431.cif
_tcod_initial_coordinate_db_code 2004431
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2004431.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    1.6495
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.253974
_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 7.8290420000E-01 1.7465240000E-01 9.5653550000E-01
C2 2.1709580000E-01 8.2534760000E-01 4.3464540000E-02
C3 6.6573170000E-01 4.6558050000E-02 8.0375550000E-01
C4 3.3426830000E-01 9.5344190000E-01 1.9624450000E-01
C5 7.8475410000E-01 9.9626820000E-01 6.9425420000E-01
C6 2.1524590000E-01 3.7318490000E-03 3.0574580000E-01
C7 2.1887280000E-02 7.4002780000E-02 7.3894270000E-01
C8 9.7811270000E-01 9.2599720000E-01 2.6105730000E-01
C9 1.4023810000E-01 1.9945440000E-01 8.9243120000E-01
C10 8.5976190000E-01 8.0054560000E-01 1.0756880000E-01
C11 2.2468850000E-02 2.5448940000E-01 3.3058650000E-03
C12 9.7753110000E-01 7.4551060000E-01 9.9669410000E-01
C13 1.4061740000E-01 3.9258050000E-01 1.6253590000E-01
C14 8.5938260000E-01 6.0741950000E-01 8.3746410000E-01
C15 3.9346440000E-01 4.7594500000E-01 2.2774820000E-01
C16 6.0653560000E-01 5.2405500000E-01 7.7225180000E-01
C17 2.3499750000E-01 6.0840030000E-01 4.1708660000E-01
C18 7.6500250000E-01 3.9159970000E-01 5.8291340000E-01
C19 5.2649140000E-02 4.7268430000E-01 2.7888080000E-01
C20 9.4735090000E-01 5.2731570000E-01 7.2111920000E-01
H1 6.8937270000E-01 2.1247110000E-01 4.0071730000E-02
H2 3.1062730000E-01 7.8752890000E-01 9.5992830000E-01
H3 4.8251120000E-01 9.8379070000E-01 7.6901800000E-01
H4 5.1748880000E-01 1.6209310000E-02 2.3098200000E-01
H5 6.9351370000E-01 8.9754150000E-01 5.7526490000E-01
H6 3.0648630000E-01 1.0245850000E-01 4.2473510000E-01
H7 1.1432270000E-01 3.4760260000E-02 6.5435750000E-01
H8 8.8567730000E-01 9.6523970000E-01 3.4564250000E-01
H9 3.2276380000E-01 2.5828140000E-01 9.2629760000E-01
H10 6.7723620000E-01 7.4171860000E-01 7.3702370000E-02
H11 8.7748270000E-01 4.5032920000E-01 2.7652280000E-01
H12 1.2251730000E-01 5.4967080000E-01 7.2347720000E-01
O1 4.4781420000E-01 6.0815250000E-01 3.8225420000E-01
O2 5.5218580000E-01 3.9184750000E-01 6.1774580000E-01
O3 2.3476250000E-01 7.1499010000E-01 5.4437500000E-01
O4 7.6523750000E-01 2.8500990000E-01 4.5562500000E-01
O5 5.4315750000E-01 4.4506390000E-01 1.6921820000E-01
O6 4.5684250000E-01 5.5493610000E-01 8.3078180000E-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
