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#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001847.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_20001847
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            'C11 H12 O5'
_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                78.3084326489421
_cell_angle_beta                 70.2096118752212
_cell_angle_gamma                63.546257055078
_cell_formula_units_Z            1
_cell_length_a                   5.00409887280794
_cell_length_b                   7.22365008461169
_cell_length_c                   7.09395650028247
_cell_volume                     215.613
_journal_article_reference       014106
_cod_data_source_file            'data_0042.poscar.cif'
_tcod_computation_log_file
;cod-8102103       6.5827578E+00 3.2493000E+00 3.0196600E+00 5.8085100E-01 3.6005110E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.9892240000E+00   3.8263530000E-01  -4.7324770000E-02
  2.7131810000E+00   6.6939330000E+00  -1.0502570000E-01
  2.4202380000E+00   6.7441830000E-01   6.6341410000E+00
C   H   O  
 11  12   5
Direct
  6.6331210000E-01   3.2058240000E-01   9.9534780000E-02
  5.2538890000E-01   3.6787220000E-01   3.0113380000E-01
  3.3103590000E-01   2.7570540000E-01   4.2797140000E-01
  2.6632040000E-01   1.3750720000E-01   3.5706950000E-01
  4.0361180000E-01   9.3698980000E-02   1.5399850000E-01
  6.0223480000E-01   1.8251400000E-01   2.5773620000E-02
  5.0208440000E-02   4.6162790000E-02   5.0427800000E-01
  5.1272260000E-03   8.8872080000E-01   4.1813360000E-01
  7.7531840000E-01   8.1110170000E-01   5.6365090000E-01
  9.0917880000E-01   5.5140590000E-01   4.6736220000E-02
  1.5515970000E-01   6.1406930000E-01   8.9841700000E-01
  6.9558910000E-01   6.9086610000E-01   8.9683100000E-02
  5.8511090000E-01   6.1918140000E-01   5.9387150000E-01
  3.6242190000E-01   7.9474700000E-01   8.7553180000E-01
  5.7290270000E-01   4.7093850000E-01   3.6205390000E-01
  2.3030470000E-01   3.1199050000E-01   5.8441810000E-01
  3.5114310000E-01   9.9388040000E-01   9.1078440000E-02
  7.0279050000E-01   1.4801000000E-01   8.6987000000E-01
  1.3795570000E-01   9.7534850000E-01   6.3473780000E-01
  8.2397320000E-01   1.7180710000E-01   5.6209090000E-01
  2.2305120000E-01   7.5403380000E-01   3.6937170000E-01
  9.2473230000E-01   9.5232520000E-01   2.8422660000E-01
  9.8761680000E-01   4.8256350000E-01   1.8055560000E-01
  3.0674960000E-01   5.4530270000E-01   7.3046650000E-01
  1.9162020000E-01   7.5415530000E-01   9.7320140000E-01
  7.4093570000E-01   6.6837800000E-01   4.9097120000E-01
  6.2670110000E-01   8.7301910000E-01   7.3583650000E-01
  8.5840440000E-01   4.0821230000E-01   9.6263750000E-01
;
_tcod_database_code              20001847
_tcod_initial_cell_param_db_code 8102103
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/8102103.cif
_tcod_initial_coordinate_db_code 8102103
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/8102103.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.2493
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.600511
_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 6.6331210000E-01 3.2058240000E-01 9.9534780000E-02
C2 5.2538890000E-01 3.6787220000E-01 3.0113380000E-01
C3 3.3103590000E-01 2.7570540000E-01 4.2797140000E-01
C4 2.6632040000E-01 1.3750720000E-01 3.5706950000E-01
C5 4.0361180000E-01 9.3698980000E-02 1.5399850000E-01
C6 6.0223480000E-01 1.8251400000E-01 2.5773620000E-02
C7 5.0208440000E-02 4.6162790000E-02 5.0427800000E-01
C8 5.1272260000E-03 8.8872080000E-01 4.1813360000E-01
C9 7.7531840000E-01 8.1110170000E-01 5.6365090000E-01
C10 9.0917880000E-01 5.5140590000E-01 4.6736220000E-02
C11 1.5515970000E-01 6.1406930000E-01 8.9841700000E-01
H1 6.9558910000E-01 6.9086610000E-01 8.9683100000E-02
H2 5.8511090000E-01 6.1918140000E-01 5.9387150000E-01
H3 3.6242190000E-01 7.9474700000E-01 8.7553180000E-01
H4 5.7290270000E-01 4.7093850000E-01 3.6205390000E-01
H5 2.3030470000E-01 3.1199050000E-01 5.8441810000E-01
H6 3.5114310000E-01 9.9388040000E-01 9.1078440000E-02
H7 7.0279050000E-01 1.4801000000E-01 8.6987000000E-01
H8 1.3795570000E-01 9.7534850000E-01 6.3473780000E-01
H9 8.2397320000E-01 1.7180710000E-01 5.6209090000E-01
H10 2.2305120000E-01 7.5403380000E-01 3.6937170000E-01
H11 9.2473230000E-01 9.5232520000E-01 2.8422660000E-01
H12 9.8761680000E-01 4.8256350000E-01 1.8055560000E-01
O1 3.0674960000E-01 5.4530270000E-01 7.3046650000E-01
O2 1.9162020000E-01 7.5415530000E-01 9.7320140000E-01
O3 7.4093570000E-01 6.6837800000E-01 4.9097120000E-01
O4 6.2670110000E-01 8.7301910000E-01 7.3583650000E-01
O5 8.5840440000E-01 4.0821230000E-01 9.6263750000E-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
