#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001948.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_20001948
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 O8'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   18.76066
_cell_length_b                   3.447931
_cell_length_c                   5.843554
_cell_volume                     377.993
_journal_article_reference       014106
_cod_data_source_file            'data_0143.poscar.cif'
_tcod_computation_log_file
;cod-2010290       6.8602613E+00 2.7701000E+00 3.1075200E+00 1.0033600E+00 4.1108800E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  1.8760660000E+01   0.0000000000E+00   0.0000000000E+00
  0.0000000000E+00   3.4479310000E+00   0.0000000000E+00
  0.0000000000E+00   0.0000000000E+00   5.8435540000E+00
C   H   O  
 20  16   8
Direct
  3.8946230000E-01   9.7178870000E-02   2.7516920000E-01
  6.1053770000E-01   9.0282110000E-01   7.7516920000E-01
  8.8946230000E-01   4.0282110000E-01   2.7516920000E-01
  1.1053770000E-01   5.9717890000E-01   7.7516920000E-01
  4.3830000000E-01   1.8372960000E-01   9.4435450000E-02
  5.6170000000E-01   8.1627040000E-01   5.9443540000E-01
  9.3830000000E-01   3.1627040000E-01   9.4435450000E-02
  6.1699950000E-02   6.8372960000E-01   5.9443540000E-01
  4.1543740000E-01   3.5071320000E-01   8.9566720000E-01
  5.8456260000E-01   6.4928680000E-01   3.9566720000E-01
  9.1543740000E-01   1.4928680000E-01   8.9566720000E-01
  8.4562640000E-02   8.5071320000E-01   3.9566720000E-01
  3.4228990000E-01   4.4646440000E-01   8.6349210000E-01
  6.5771010000E-01   5.5353560000E-01   3.6349210000E-01
  8.4228990000E-01   5.3535620000E-02   8.6349210000E-01
  1.5771010000E-01   9.4646440000E-01   3.6349210000E-01
  2.9647660000E-01   3.8774820000E-01   3.8564570000E-02
  7.0352340000E-01   6.1225180000E-01   5.3856460000E-01
  7.9647660000E-01   1.1225180000E-01   3.8564570000E-02
  2.0352340000E-01   8.8774820000E-01   5.3856460000E-01
  4.9332010000E-01   1.0086510000E-01   1.1688650000E-01
  5.0667990000E-01   8.9913490000E-01   6.1688650000E-01
  9.9332010000E-01   3.9913490000E-01   1.1688650000E-01
  6.6798630000E-03   6.0086510000E-01   6.1688650000E-01
  4.5270890000E-01   4.0859610000E-01   7.5892700000E-01
  5.4729110000E-01   5.9140390000E-01   2.5892700000E-01
  9.5270890000E-01   9.1403880000E-02   7.5892700000E-01
  4.7291090000E-02   9.0859610000E-01   2.5892700000E-01
  3.2478490000E-01   5.7246950000E-01   7.0460990000E-01
  6.7521510000E-01   4.2753050000E-01   2.0460990000E-01
  8.2478490000E-01   9.2753050000E-01   7.0460990000E-01
  1.7521510000E-01   7.2469440000E-02   2.0460990000E-01
  2.4063980000E-01   4.6085780000E-01   3.9432940000E-02
  7.5936020000E-01   5.3914220000E-01   5.3943290000E-01
  7.4063980000E-01   3.9142180000E-02   3.9432940000E-02
  2.5936020000E-01   9.6085780000E-01   5.3943290000E-01
  4.0059900000E-01   9.1805630000E-01   4.5434810000E-01
  5.9940100000E-01   8.1943730000E-02   9.5434810000E-01
  9.0059900000E-01   5.8194370000E-01   4.5434810000E-01
  9.9401020000E-02   4.1805630000E-01   9.5434810000E-01
  3.1789470000E-01   2.2573380000E-01   2.4136700000E-01
  6.8210530000E-01   7.7426620000E-01   7.4136700000E-01
  8.1789470000E-01   2.7426620000E-01   2.4136700000E-01
  1.8210530000E-01   7.2573380000E-01   7.4136700000E-01
;
_tcod_database_code              20001948
_tcod_initial_cell_param_db_code 2010290
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2010290.cif
_tcod_initial_coordinate_db_code 2010290
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2010290.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.7701
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.11088
_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 3.8946230000E-01 9.7178870000E-02 2.7516920000E-01
C2 6.1053770000E-01 9.0282110000E-01 7.7516920000E-01
C3 8.8946230000E-01 4.0282110000E-01 2.7516920000E-01
C4 1.1053770000E-01 5.9717890000E-01 7.7516920000E-01
C5 4.3830000000E-01 1.8372960000E-01 9.4435450000E-02
C6 5.6170000000E-01 8.1627040000E-01 5.9443540000E-01
C7 9.3830000000E-01 3.1627040000E-01 9.4435450000E-02
C8 6.1699950000E-02 6.8372960000E-01 5.9443540000E-01
C9 4.1543740000E-01 3.5071320000E-01 8.9566720000E-01
C10 5.8456260000E-01 6.4928680000E-01 3.9566720000E-01
C11 9.1543740000E-01 1.4928680000E-01 8.9566720000E-01
C12 8.4562640000E-02 8.5071320000E-01 3.9566720000E-01
C13 3.4228990000E-01 4.4646440000E-01 8.6349210000E-01
C14 6.5771010000E-01 5.5353560000E-01 3.6349210000E-01
C15 8.4228990000E-01 5.3535620000E-02 8.6349210000E-01
C16 1.5771010000E-01 9.4646440000E-01 3.6349210000E-01
C17 2.9647660000E-01 3.8774820000E-01 3.8564570000E-02
C18 7.0352340000E-01 6.1225180000E-01 5.3856460000E-01
C19 7.9647660000E-01 1.1225180000E-01 3.8564570000E-02
C20 2.0352340000E-01 8.8774820000E-01 5.3856460000E-01
H1 4.9332010000E-01 1.0086510000E-01 1.1688650000E-01
H2 5.0667990000E-01 8.9913490000E-01 6.1688650000E-01
H3 9.9332010000E-01 3.9913490000E-01 1.1688650000E-01
H4 6.6798630000E-03 6.0086510000E-01 6.1688650000E-01
H5 4.5270890000E-01 4.0859610000E-01 7.5892700000E-01
H6 5.4729110000E-01 5.9140390000E-01 2.5892700000E-01
H7 9.5270890000E-01 9.1403880000E-02 7.5892700000E-01
H8 4.7291090000E-02 9.0859610000E-01 2.5892700000E-01
H9 3.2478490000E-01 5.7246950000E-01 7.0460990000E-01
H10 6.7521510000E-01 4.2753050000E-01 2.0460990000E-01
H11 8.2478490000E-01 9.2753050000E-01 7.0460990000E-01
H12 1.7521510000E-01 7.2469440000E-02 2.0460990000E-01
H13 2.4063980000E-01 4.6085780000E-01 3.9432940000E-02
H14 7.5936020000E-01 5.3914220000E-01 5.3943290000E-01
H15 7.4063980000E-01 3.9142180000E-02 3.9432940000E-02
H16 2.5936020000E-01 9.6085780000E-01 5.3943290000E-01
O1 4.0059900000E-01 9.1805630000E-01 4.5434810000E-01
O2 5.9940100000E-01 8.1943730000E-02 9.5434810000E-01
O3 9.0059900000E-01 5.8194370000E-01 4.5434810000E-01
O4 9.9401020000E-02 4.1805630000E-01 9.5434810000E-01
O5 3.1789470000E-01 2.2573380000E-01 2.4136700000E-01
O6 6.8210530000E-01 7.7426620000E-01 7.4136700000E-01
O7 8.1789470000E-01 2.7426620000E-01 2.4136700000E-01
O8 1.8210530000E-01 7.2573380000E-01 7.4136700000E-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
