#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001858.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_20001858
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                67.3765495916692
_cell_angle_beta                 80.8244465957234
_cell_angle_gamma                88.4663478902913
_cell_formula_units_Z            1
_cell_length_a                   3.81175179245516
_cell_length_b                   10.1506292721202
_cell_length_c                   9.70517036054108
_cell_volume                     341.933
_journal_article_reference       014106
_cod_data_source_file            'data_0053.poscar.cif'
_tcod_computation_log_file
;cod-2210951       6.8209481E+00 2.5621000E+00 3.2385800E+00 6.3444100E-01 3.8730210E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  3.8115580000E+00  -1.9106510000E-02   3.3350880000E-02
  3.2361820000E-01   1.0144720000E+01  -1.2329640000E-01
  1.4896250000E+00   3.7950160000E+00   8.8073380000E+00
C   H   O  
 20  16   4
Direct
  2.1585710000E-01   5.9650120000E-01   7.1928880000E-01
  7.8414290000E-01   4.0349880000E-01   2.8071120000E-01
  1.5910110000E-01   6.0707970000E-01   5.7569570000E-01
  8.4089890000E-01   3.9292030000E-01   4.2430430000E-01
  9.8738680000E-01   7.2121930000E-01   4.8363240000E-01
  1.2613190000E-02   2.7878070000E-01   5.1636760000E-01
  8.6830770000E-01   8.2831600000E-01   5.3532090000E-01
  1.3169230000E-01   1.7168400000E-01   4.6467910000E-01
  9.2498370000E-01   8.2267120000E-01   6.7592060000E-01
  7.5016260000E-02   1.7732880000E-01   3.2407940000E-01
  9.9822650000E-02   7.0745860000E-01   7.6865330000E-01
  9.0017730000E-01   2.9254140000E-01   2.3134670000E-01
  4.0174750000E-01   4.7433980000E-01   8.1022210000E-01
  5.9825250000E-01   5.2566020000E-01   1.8977790000E-01
  5.4456000000E-02   8.0851560000E-01   9.6360070000E-01
  9.4554400000E-01   1.9148440000E-01   3.6399310000E-02
  2.3689050000E-01   9.4688370000E-01   8.7639360000E-01
  7.6310950000E-01   5.3116300000E-02   1.2360640000E-01
  3.8776100000E-01   6.2233360000E-02   8.1068780000E-01
  6.1223900000E-01   9.3776660000E-01   1.8931220000E-01
  2.5265080000E-01   5.2276620000E-01   5.3905040000E-01
  7.4734920000E-01   4.7723380000E-01   4.6094960000E-01
  9.4220250000E-01   7.2569030000E-01   3.7464930000E-01
  5.7797460000E-02   2.7430970000E-01   6.2535070000E-01
  7.2680670000E-01   9.1679090000E-01   4.6610750000E-01
  2.7319330000E-01   8.3209080000E-02   5.3389250000E-01
  8.2863480000E-01   9.0670530000E-01   7.1244350000E-01
  1.7136520000E-01   9.3294670000E-02   2.8755650000E-01
  4.4459930000E-01   4.6965930000E-01   9.2115540000E-01
  5.5540070000E-01   5.3034070000E-01   7.8844630000E-02
  1.1414450000E-01   7.6560700000E-01   7.8540140000E-02
  8.8585550000E-01   2.3439300000E-01   9.2145990000E-01
  7.6794470000E-01   8.1691620000E-01   9.6763950000E-01
  2.3205530000E-01   1.8308380000E-01   3.2360550000E-02
  5.1638330000E-01   1.6520260000E-01   7.5602650000E-01
  4.8361670000E-01   8.3479740000E-01   2.4397350000E-01
  5.1072630000E-01   3.7691560000E-01   7.6812570000E-01
  4.8927370000E-01   6.2308440000E-01   2.3187430000E-01
  1.7557600000E-01   6.9584970000E-01   9.0721700000E-01
  8.2442400000E-01   3.0415030000E-01   9.2783040000E-02
;
_tcod_database_code              20001858
_tcod_initial_cell_param_db_code 2210951
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2210951.cif
_tcod_initial_coordinate_db_code 2210951
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2210951.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.5621
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.873021
_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 2.1585710000E-01 5.9650120000E-01 7.1928880000E-01
C2 7.8414290000E-01 4.0349880000E-01 2.8071120000E-01
C3 1.5910110000E-01 6.0707970000E-01 5.7569570000E-01
C4 8.4089890000E-01 3.9292030000E-01 4.2430430000E-01
C5 9.8738680000E-01 7.2121930000E-01 4.8363240000E-01
C6 1.2613190000E-02 2.7878070000E-01 5.1636760000E-01
C7 8.6830770000E-01 8.2831600000E-01 5.3532090000E-01
C8 1.3169230000E-01 1.7168400000E-01 4.6467910000E-01
C9 9.2498370000E-01 8.2267120000E-01 6.7592060000E-01
C10 7.5016260000E-02 1.7732880000E-01 3.2407940000E-01
C11 9.9822650000E-02 7.0745860000E-01 7.6865330000E-01
C12 9.0017730000E-01 2.9254140000E-01 2.3134670000E-01
C13 4.0174750000E-01 4.7433980000E-01 8.1022210000E-01
C14 5.9825250000E-01 5.2566020000E-01 1.8977790000E-01
C15 5.4456000000E-02 8.0851560000E-01 9.6360070000E-01
C16 9.4554400000E-01 1.9148440000E-01 3.6399310000E-02
C17 2.3689050000E-01 9.4688370000E-01 8.7639360000E-01
C18 7.6310950000E-01 5.3116300000E-02 1.2360640000E-01
C19 3.8776100000E-01 6.2233360000E-02 8.1068780000E-01
C20 6.1223900000E-01 9.3776660000E-01 1.8931220000E-01
H1 2.5265080000E-01 5.2276620000E-01 5.3905040000E-01
H2 7.4734920000E-01 4.7723380000E-01 4.6094960000E-01
H3 9.4220250000E-01 7.2569030000E-01 3.7464930000E-01
H4 5.7797460000E-02 2.7430970000E-01 6.2535070000E-01
H5 7.2680670000E-01 9.1679090000E-01 4.6610750000E-01
H6 2.7319330000E-01 8.3209080000E-02 5.3389250000E-01
H7 8.2863480000E-01 9.0670530000E-01 7.1244350000E-01
H8 1.7136520000E-01 9.3294670000E-02 2.8755650000E-01
H9 4.4459930000E-01 4.6965930000E-01 9.2115540000E-01
H10 5.5540070000E-01 5.3034070000E-01 7.8844630000E-02
H11 1.1414450000E-01 7.6560700000E-01 7.8540140000E-02
H12 8.8585550000E-01 2.3439300000E-01 9.2145990000E-01
H13 7.6794470000E-01 8.1691620000E-01 9.6763950000E-01
H14 2.3205530000E-01 1.8308380000E-01 3.2360550000E-02
H15 5.1638330000E-01 1.6520260000E-01 7.5602650000E-01
H16 4.8361670000E-01 8.3479740000E-01 2.4397350000E-01
O1 5.1072630000E-01 3.7691560000E-01 7.6812570000E-01
O2 4.8927370000E-01 6.2308440000E-01 2.3187430000E-01
O3 1.7557600000E-01 6.9584970000E-01 9.0721700000E-01
O4 8.2442400000E-01 3.0415030000E-01 9.2783040000E-02
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
