#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001820.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_20001820
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 H18 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                65.4487432491654
_cell_angle_beta                 70.951551820862
_cell_angle_gamma                84.7310464055354
_cell_formula_units_Z            1
_cell_length_a                   6.62563189169972
_cell_length_b                   7.30020879017113
_cell_length_c                   8.91279395132105
_cell_volume                     370.171
_journal_article_reference       014106
_cod_data_source_file            'data_0015.poscar.cif'
_tcod_computation_log_file
;cod-7100912       6.7297317E+00 7.9450000E-01 4.9922000E+00 1.3299100E+00 6.3221100E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.6214800000E+00  -2.3424470000E-01  -1.1401510000E-02
  9.2725810000E-01   7.2282610000E+00   4.3067820000E-01
  3.0262140000E+00   2.8829470000E+00   7.8720100000E+00
C   H   O  
 20  18   8
Direct
  5.0166780000E-01   6.7514050000E-01   3.2189270000E-01
  4.9833220000E-01   3.2485950000E-01   6.7810730000E-01
  6.8968310000E-01   7.4123870000E-01   3.4892280000E-01
  3.1031690000E-01   2.5876130000E-01   6.5107720000E-01
  8.8342440000E-01   6.5850860000E-01   3.1171090000E-01
  1.1657560000E-01   3.4149140000E-01   6.8828910000E-01
  9.1136020000E-01   5.1114240000E-01   2.3952870000E-01
  8.8639810000E-02   4.8885760000E-01   7.6047130000E-01
  7.2729020000E-01   4.3716440000E-01   2.1983410000E-01
  2.7270980000E-01   5.6283560000E-01   7.8016590000E-01
  5.3522210000E-01   5.1773300000E-01   2.5530090000E-01
  4.6477790000E-01   4.8226700000E-01   7.4469910000E-01
  8.0414670000E-01   9.2599550000E-01   4.7771880000E-01
  1.9585330000E-01   7.4004530000E-02   5.2228120000E-01
  6.9680290000E-01   9.1953290000E-01   9.5185600000E-01
  3.0319710000E-01   8.0467070000E-02   4.8144030000E-02
  6.8049370000E-01   7.0379830000E-02   1.4882050000E-02
  3.1950630000E-01   9.2962020000E-01   9.8511790000E-01
  4.8542050000E-01   1.5038370000E-01   6.2652230000E-02
  5.1457950000E-01   8.4961630000E-01   9.3734780000E-01
  8.8673160000E-01   7.2795600000E-01   8.7375410000E-01
  1.1326840000E-01   2.7204400000E-01   1.2624590000E-01
  2.1518490000E-02   6.9960630000E-01   3.3261870000E-01
  9.7848150000E-01   3.0039370000E-01   6.6738130000E-01
  7.5270090000E-01   3.1844840000E-01   1.7377210000E-01
  2.4729910000E-01   6.8155160000E-01   8.2622790000E-01
  3.9541950000E-01   4.7138100000E-01   2.3975570000E-01
  6.0458050000E-01   5.2861900000E-01   7.6024430000E-01
  7.3170160000E-01   3.2065740000E-02   5.3364260000E-01
  2.6829840000E-01   9.6793430000E-01   4.6635740000E-01
  9.4762380000E-01   9.9139850000E-01   3.6748980000E-01
  5.2376230000E-02   8.6015320000E-03   6.3251020000E-01
  8.4073640000E-01   7.8750170000E-01   5.7404510000E-01
  1.5926360000E-01   2.1249830000E-01   4.2595490000E-01
  8.2267160000E-01   1.1894220000E-01   2.5324220000E-02
  1.7732840000E-01   8.8105780000E-01   9.7467580000E-01
  4.6878570000E-01   2.6557770000E-01   1.1185660000E-01
  5.3121430000E-01   7.3442230000E-01   8.8814340000E-01
  8.8978040000E-01   8.4036060000E-01   9.1307840000E-01
  1.1021960000E-01   1.5963940000E-01   8.6921590000E-02
  3.2234950000E-01   7.4410860000E-01   3.6187420000E-01
  6.7765050000E-01   2.5589140000E-01   6.3812580000E-01
  6.4182910000E-01   8.7883660000E-01   4.1786790000E-01
  3.5817090000E-01   1.2116340000E-01   5.8213210000E-01
  9.5866980000E-02   4.4378910000E-01   1.9300970000E-01
  9.0413300000E-01   5.5621090000E-01   8.0699030000E-01
;
_tcod_database_code              20001820
_tcod_initial_cell_param_db_code 7100912
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/7100912.cif
_tcod_initial_coordinate_db_code 7100912
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/7100912.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    7.9450000E-01
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         6.32211
_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 5.0166780000E-01 6.7514050000E-01 3.2189270000E-01
C2 4.9833220000E-01 3.2485950000E-01 6.7810730000E-01
C3 6.8968310000E-01 7.4123870000E-01 3.4892280000E-01
C4 3.1031690000E-01 2.5876130000E-01 6.5107720000E-01
C5 8.8342440000E-01 6.5850860000E-01 3.1171090000E-01
C6 1.1657560000E-01 3.4149140000E-01 6.8828910000E-01
C7 9.1136020000E-01 5.1114240000E-01 2.3952870000E-01
C8 8.8639810000E-02 4.8885760000E-01 7.6047130000E-01
C9 7.2729020000E-01 4.3716440000E-01 2.1983410000E-01
C10 2.7270980000E-01 5.6283560000E-01 7.8016590000E-01
C11 5.3522210000E-01 5.1773300000E-01 2.5530090000E-01
C12 4.6477790000E-01 4.8226700000E-01 7.4469910000E-01
C13 8.0414670000E-01 9.2599550000E-01 4.7771880000E-01
C14 1.9585330000E-01 7.4004530000E-02 5.2228120000E-01
C15 6.9680290000E-01 9.1953290000E-01 9.5185600000E-01
C16 3.0319710000E-01 8.0467070000E-02 4.8144030000E-02
C17 6.8049370000E-01 7.0379830000E-02 1.4882050000E-02
C18 3.1950630000E-01 9.2962020000E-01 9.8511790000E-01
C19 4.8542050000E-01 1.5038370000E-01 6.2652230000E-02
C20 5.1457950000E-01 8.4961630000E-01 9.3734780000E-01
H1 8.8673160000E-01 7.2795600000E-01 8.7375410000E-01
H2 1.1326840000E-01 2.7204400000E-01 1.2624590000E-01
H3 2.1518490000E-02 6.9960630000E-01 3.3261870000E-01
H4 9.7848150000E-01 3.0039370000E-01 6.6738130000E-01
H5 7.5270090000E-01 3.1844840000E-01 1.7377210000E-01
H6 2.4729910000E-01 6.8155160000E-01 8.2622790000E-01
H7 3.9541950000E-01 4.7138100000E-01 2.3975570000E-01
H8 6.0458050000E-01 5.2861900000E-01 7.6024430000E-01
H9 7.3170160000E-01 3.2065740000E-02 5.3364260000E-01
H10 2.6829840000E-01 9.6793430000E-01 4.6635740000E-01
H11 9.4762380000E-01 9.9139850000E-01 3.6748980000E-01
H12 5.2376230000E-02 8.6015320000E-03 6.3251020000E-01
H13 8.4073640000E-01 7.8750170000E-01 5.7404510000E-01
H14 1.5926360000E-01 2.1249830000E-01 4.2595490000E-01
H15 8.2267160000E-01 1.1894220000E-01 2.5324220000E-02
H16 1.7732840000E-01 8.8105780000E-01 9.7467580000E-01
H17 4.6878570000E-01 2.6557770000E-01 1.1185660000E-01
H18 5.3121430000E-01 7.3442230000E-01 8.8814340000E-01
O1 8.8978040000E-01 8.4036060000E-01 9.1307840000E-01
O2 1.1021960000E-01 1.5963940000E-01 8.6921590000E-02
O3 3.2234950000E-01 7.4410860000E-01 3.6187420000E-01
O4 6.7765050000E-01 2.5589140000E-01 6.3812580000E-01
O5 6.4182910000E-01 8.7883660000E-01 4.1786790000E-01
O6 3.5817090000E-01 1.2116340000E-01 5.8213210000E-01
O7 9.5866980000E-02 4.4378910000E-01 1.9300970000E-01
O8 9.0413300000E-01 5.5621090000E-01 8.0699030000E-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
