#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001842.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_20001842
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            'C14 H20 O12'
_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                 82.274650052567
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.31821893580827
_cell_length_b                   5.058751
_cell_length_c                   10.6250380701274
_cell_volume                     336.518
_journal_article_reference       014106
_cod_data_source_file            'data_0037.poscar.cif'
_tcod_computation_log_file
;cod-2231990       6.2857366E+00 4.0816000E+00 2.7544800E+00 9.2772300E-01 3.6822030E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.2826950000E+00   0.0000000000E+00   6.6905460000E-01
  0.0000000000E+00   5.0587510000E+00   0.0000000000E+00
  3.0533190000E-01   0.0000000000E+00   1.0620650000E+01
C   H   O  
 14  20  12
Direct
  4.4636630000E-01   8.7911640000E-01   2.9461540000E-01
  5.5363370000E-01   3.7911640000E-01   7.0538460000E-01
  4.6198540000E-01   1.5161860000E-01   3.5309110000E-01
  5.3801460000E-01   6.5161860000E-01   6.4690890000E-01
  2.2890610000E-01   2.1072910000E-01   4.0933800000E-01
  7.7109390000E-01   7.1072910000E-01   5.9066200000E-01
  9.8399310000E-02   4.9710550000E-02   3.2595580000E-01
  9.0160070000E-01   5.4971050000E-01   6.7404420000E-01
  1.8956230000E-02   1.9066740000E-01   2.1742360000E-01
  9.8104380000E-01   6.9066740000E-01   7.8257640000E-01
  1.4575180000E-01   5.4188580000E-01   7.7450790000E-02
  8.5424820000E-01   4.1885860000E-02   9.2254920000E-01
  3.3527090000E-01   6.6002010000E-01   9.9772970000E-01
  6.6472910000E-01   1.6002010000E-01   2.2703080000E-03
  5.1190610000E-01   2.9281030000E-01   2.7674170000E-01
  4.8809390000E-01   7.9281030000E-01   7.2325830000E-01
  1.8890430000E-01   4.1950140000E-01   4.0946710000E-01
  8.1109570000E-01   9.1950140000E-01   5.9053290000E-01
  9.6530260000E-01   9.5499930000E-01   3.8270430000E-01
  3.4697430000E-02   4.5499930000E-01   6.1729570000E-01
  9.4984080000E-01   4.9287440000E-02   1.5760890000E-01
  5.0159200000E-02   5.4928740000E-01   8.4239110000E-01
  9.0106480000E-01   3.3893660000E-01   2.5326090000E-01
  9.8935160000E-02   8.3893660000E-01   7.4673910000E-01
  3.7163330000E-01   5.3847730000E-01   9.1294070000E-01
  6.2836670000E-01   3.8477270000E-02   8.7059270000E-02
  4.7447130000E-01   6.5792190000E-01   4.7690970000E-02
  5.2552870000E-01   1.5792190000E-01   9.5230900000E-01
  2.9621890000E-01   8.5893270000E-01   9.7008250000E-01
  7.0378110000E-01   3.5893270000E-01   2.9917480000E-02
  6.8509550000E-01   3.1169050000E-01   4.4532700000E-01
  3.1490450000E-01   8.1169050000E-01   5.5467300000E-01
  2.6390530000E-01   1.9820170000E-01   5.9486450000E-01
  7.3609470000E-01   6.9820170000E-01   4.0513550000E-01
  2.4357400000E-01   8.2581830000E-01   2.7636590000E-01
  7.5642600000E-01   3.2581830000E-01   7.2363410000E-01
  5.9278760000E-01   7.2134840000E-01   2.6686870000E-01
  4.0721240000E-01   2.2134840000E-01   7.3313130000E-01
  6.1090650000E-01   1.3939800000E-01   4.4257630000E-01
  3.8909350000E-01   6.3939800000E-01   5.5742370000E-01
  1.8151270000E-01   1.0131960000E-01   5.3690500000E-01
  8.1848730000E-01   6.0131960000E-01   4.6309500000E-01
  1.9966930000E-01   3.2156190000E-01   1.4171880000E-01
  8.0033070000E-01   8.2156190000E-01   8.5828120000E-01
  9.6262430000E-01   6.2594690000E-01   8.6469000000E-02
  3.7375660000E-02   1.2594690000E-01   9.1353100000E-01
;
_tcod_database_code              20001842
_tcod_initial_cell_param_db_code 2231990
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2231990.cif
_tcod_initial_coordinate_db_code 2231990
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2231990.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    4.0816
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.682203
_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 4.4636630000E-01 8.7911640000E-01 2.9461540000E-01
C2 5.5363370000E-01 3.7911640000E-01 7.0538460000E-01
C3 4.6198540000E-01 1.5161860000E-01 3.5309110000E-01
C4 5.3801460000E-01 6.5161860000E-01 6.4690890000E-01
C5 2.2890610000E-01 2.1072910000E-01 4.0933800000E-01
C6 7.7109390000E-01 7.1072910000E-01 5.9066200000E-01
C7 9.8399310000E-02 4.9710550000E-02 3.2595580000E-01
C8 9.0160070000E-01 5.4971050000E-01 6.7404420000E-01
C9 1.8956230000E-02 1.9066740000E-01 2.1742360000E-01
C10 9.8104380000E-01 6.9066740000E-01 7.8257640000E-01
C11 1.4575180000E-01 5.4188580000E-01 7.7450790000E-02
C12 8.5424820000E-01 4.1885860000E-02 9.2254920000E-01
C13 3.3527090000E-01 6.6002010000E-01 9.9772970000E-01
C14 6.6472910000E-01 1.6002010000E-01 2.2703080000E-03
H1 5.1190610000E-01 2.9281030000E-01 2.7674170000E-01
H2 4.8809390000E-01 7.9281030000E-01 7.2325830000E-01
H3 1.8890430000E-01 4.1950140000E-01 4.0946710000E-01
H4 8.1109570000E-01 9.1950140000E-01 5.9053290000E-01
H5 9.6530260000E-01 9.5499930000E-01 3.8270430000E-01
H6 3.4697430000E-02 4.5499930000E-01 6.1729570000E-01
H7 9.4984080000E-01 4.9287440000E-02 1.5760890000E-01
H8 5.0159200000E-02 5.4928740000E-01 8.4239110000E-01
H9 9.0106480000E-01 3.3893660000E-01 2.5326090000E-01
H10 9.8935160000E-02 8.3893660000E-01 7.4673910000E-01
H11 3.7163330000E-01 5.3847730000E-01 9.1294070000E-01
H12 6.2836670000E-01 3.8477270000E-02 8.7059270000E-02
H13 4.7447130000E-01 6.5792190000E-01 4.7690970000E-02
H14 5.2552870000E-01 1.5792190000E-01 9.5230900000E-01
H15 2.9621890000E-01 8.5893270000E-01 9.7008250000E-01
H16 7.0378110000E-01 3.5893270000E-01 2.9917480000E-02
H17 6.8509550000E-01 3.1169050000E-01 4.4532700000E-01
H18 3.1490450000E-01 8.1169050000E-01 5.5467300000E-01
H19 2.6390530000E-01 1.9820170000E-01 5.9486450000E-01
H20 7.3609470000E-01 6.9820170000E-01 4.0513550000E-01
O1 2.4357400000E-01 8.2581830000E-01 2.7636590000E-01
O2 7.5642600000E-01 3.2581830000E-01 7.2363410000E-01
O3 5.9278760000E-01 7.2134840000E-01 2.6686870000E-01
O4 4.0721240000E-01 2.2134840000E-01 7.3313130000E-01
O5 6.1090650000E-01 1.3939800000E-01 4.4257630000E-01
O6 3.8909350000E-01 6.3939800000E-01 5.5742370000E-01
O7 1.8151270000E-01 1.0131960000E-01 5.3690500000E-01
O8 8.1848730000E-01 6.0131960000E-01 4.6309500000E-01
O9 1.9966930000E-01 3.2156190000E-01 1.4171880000E-01
O10 8.0033070000E-01 8.2156190000E-01 8.5828120000E-01
O11 9.6262430000E-01 6.2594690000E-01 8.6469000000E-02
O12 3.7375660000E-02 1.2594690000E-01 9.1353100000E-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
