#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001846.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_20001846
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            'C16 H20 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                90
_cell_angle_beta                 80.5842880150811
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.23935472548881
_cell_length_b                   6.564026
_cell_length_c                   11.6239794649165
_cell_volume                     319.105
_journal_article_reference       014106
_cod_data_source_file            'data_0041.poscar.cif'
_tcod_computation_log_file
;cod-2011630       6.3644768E+00 1.9088000E+00 3.3505000E+00 7.7325400E-01 4.1237540E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.2239070000E+00   0.0000000000E+00   3.6157730000E-01
  0.0000000000E+00   6.5640260000E+00   0.0000000000E+00
  9.1665330000E-01   0.0000000000E+00   1.1587780000E+01
C   H   O  
 16  20   6
Direct
  2.6736660000E-01   4.7833300000E-01   4.1555520000E-01
  7.3263340000E-01   9.7833300000E-01   5.8444480000E-01
  1.7598020000E-01   3.0204590000E-01   3.4154410000E-01
  8.2401980000E-01   8.0204590000E-01   6.5845590000E-01
  1.1852670000E-01   4.0873140000E-01   2.2867030000E-01
  8.8147330000E-01   9.0873140000E-01   7.7132970000E-01
  2.0254050000E-02   6.2295660000E-01   2.7308360000E-01
  9.7974590000E-01   1.2295660000E-01   7.2691640000E-01
  1.3615350000E-01   6.6038040000E-01   3.7484330000E-01
  8.6384650000E-01   1.6038040000E-01   6.2515670000E-01
  8.4744700000E-01   7.7007410000E-01   2.1747720000E-01
  1.5255300000E-01   2.7007410000E-01   7.8252280000E-01
  7.5368020000E-01   7.5146080000E-01   1.1224640000E-01
  2.4631980000E-01   2.5146080000E-01   8.8775360000E-01
  5.6565040000E-01   9.1158840000E-01   6.2064350000E-02
  4.3434960000E-01   4.1158840000E-01   9.3793570000E-01
  7.2949830000E-01   1.9118800000E-02   1.0808590000E-02
  2.7050170000E-01   5.1911880000E-01   9.8919140000E-01
  4.1532290000E-01   9.9845790000E-01   1.3002040000E-01
  5.8467710000E-01   4.9845790000E-01   8.6997960000E-01
  4.6257660000E-01   9.4793370000E-02   3.9683090000E-01
  5.3742340000E-01   5.9479340000E-01   6.0316910000E-01
  7.3840080000E-01   2.3851320000E-01   2.1819190000E-01
  2.6159920000E-01   7.3851320000E-01   7.8180810000E-01
  9.4853930000E-01   2.3850290000E-01   3.8554280000E-01
  5.1460700000E-02   7.3850290000E-01   6.1445720000E-01
  3.4840110000E-01   4.2327010000E-01   1.7091320000E-01
  6.5159890000E-01   9.2327010000E-01   8.2908680000E-01
  1.3620940000E-01   8.0706580000E-01   4.1620890000E-01
  8.6379060000E-01   3.0706580000E-01   5.8379110000E-01
  7.8537710000E-01   9.0745250000E-01   2.6745460000E-01
  2.1462290000E-01   4.0745250000E-01   7.3254540000E-01
  8.1810790000E-01   6.1658740000E-01   6.0155280000E-02
  1.8189210000E-01   1.1658740000E-01   9.3984470000E-01
  4.1563860000E-01   8.4503110000E-01   4.0651450000E-03
  5.8436140000E-01   3.4503110000E-01   9.9593490000E-01
  4.2623040000E-01   4.5028500000E-01   4.9620280000E-01
  5.7376960000E-01   9.5028500000E-01   5.0379720000E-01
  4.1244270000E-01   1.4493910000E-01   3.2068410000E-01
  5.8755730000E-01   6.4493910000E-01   6.7931590000E-01
  9.1328800000E-01   3.0113210000E-01   1.6273290000E-01
  8.6712010000E-02   8.0113210000E-01   8.3726710000E-01
;
_tcod_database_code              20001846
_tcod_initial_cell_param_db_code 2011630
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2011630.cif
_tcod_initial_coordinate_db_code 2011630
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2011630.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    1.9088
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.123754
_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 2.6736660000E-01 4.7833300000E-01 4.1555520000E-01
C2 7.3263340000E-01 9.7833300000E-01 5.8444480000E-01
C3 1.7598020000E-01 3.0204590000E-01 3.4154410000E-01
C4 8.2401980000E-01 8.0204590000E-01 6.5845590000E-01
C5 1.1852670000E-01 4.0873140000E-01 2.2867030000E-01
C6 8.8147330000E-01 9.0873140000E-01 7.7132970000E-01
C7 2.0254050000E-02 6.2295660000E-01 2.7308360000E-01
C8 9.7974590000E-01 1.2295660000E-01 7.2691640000E-01
C9 1.3615350000E-01 6.6038040000E-01 3.7484330000E-01
C10 8.6384650000E-01 1.6038040000E-01 6.2515670000E-01
C11 8.4744700000E-01 7.7007410000E-01 2.1747720000E-01
C12 1.5255300000E-01 2.7007410000E-01 7.8252280000E-01
C13 7.5368020000E-01 7.5146080000E-01 1.1224640000E-01
C14 2.4631980000E-01 2.5146080000E-01 8.8775360000E-01
C15 5.6565040000E-01 9.1158840000E-01 6.2064350000E-02
C16 4.3434960000E-01 4.1158840000E-01 9.3793570000E-01
H1 7.2949830000E-01 1.9118800000E-02 1.0808590000E-02
H2 2.7050170000E-01 5.1911880000E-01 9.8919140000E-01
H3 4.1532290000E-01 9.9845790000E-01 1.3002040000E-01
H4 5.8467710000E-01 4.9845790000E-01 8.6997960000E-01
H5 4.6257660000E-01 9.4793370000E-02 3.9683090000E-01
H6 5.3742340000E-01 5.9479340000E-01 6.0316910000E-01
H7 7.3840080000E-01 2.3851320000E-01 2.1819190000E-01
H8 2.6159920000E-01 7.3851320000E-01 7.8180810000E-01
H9 9.4853930000E-01 2.3850290000E-01 3.8554280000E-01
H10 5.1460700000E-02 7.3850290000E-01 6.1445720000E-01
H11 3.4840110000E-01 4.2327010000E-01 1.7091320000E-01
H12 6.5159890000E-01 9.2327010000E-01 8.2908680000E-01
H13 1.3620940000E-01 8.0706580000E-01 4.1620890000E-01
H14 8.6379060000E-01 3.0706580000E-01 5.8379110000E-01
H15 7.8537710000E-01 9.0745250000E-01 2.6745460000E-01
H16 2.1462290000E-01 4.0745250000E-01 7.3254540000E-01
H17 8.1810790000E-01 6.1658740000E-01 6.0155280000E-02
H18 1.8189210000E-01 1.1658740000E-01 9.3984470000E-01
H19 4.1563860000E-01 8.4503110000E-01 4.0651450000E-03
H20 5.8436140000E-01 3.4503110000E-01 9.9593490000E-01
O1 4.2623040000E-01 4.5028500000E-01 4.9620280000E-01
O2 5.7376960000E-01 9.5028500000E-01 5.0379720000E-01
O3 4.1244270000E-01 1.4493910000E-01 3.2068410000E-01
O4 5.8755730000E-01 6.4493910000E-01 6.7931590000E-01
O5 9.1328800000E-01 3.0113210000E-01 1.6273290000E-01
O6 8.6712010000E-02 8.0113210000E-01 8.3726710000E-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
