#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001839.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_20001839
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 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                   5.066534
_cell_length_b                   6.455998
_cell_length_c                   10.10085
_cell_volume                     330.394
_journal_article_reference       014106
_cod_data_source_file            'data_0034.poscar.cif'
_tcod_computation_log_file
;cod-2215601       6.5236122E+00 1.4660000E+00 3.0601600E+00 9.7788000E-01 4.0380400E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.0665340000E+00   0.0000000000E+00   0.0000000000E+00
  0.0000000000E+00   6.4559980000E+00   0.0000000000E+00
  0.0000000000E+00   0.0000000000E+00   1.0100850000E+01
C   H   O  
 16  16   8
Direct
  1.6780560000E-01   3.3494970000E-01   3.1338150000E-01
  3.3219440000E-01   6.6505030000E-01   8.1338150000E-01
  8.3219440000E-01   8.3494970000E-01   1.8661850000E-01
  6.6780560000E-01   1.6505030000E-01   6.8661850000E-01
  8.9233360000E-02   4.3905950000E-01   4.4724110000E-01
  4.1076660000E-01   5.6094050000E-01   9.4724110000E-01
  9.1076660000E-01   9.3905950000E-01   5.2758860000E-02
  5.8923340000E-01   6.0940510000E-02   5.5275890000E-01
  3.4595670000E-01   5.6417940000E-01   4.4605540000E-01
  1.5404330000E-01   4.3582060000E-01   9.4605540000E-01
  6.5404330000E-01   6.4179420000E-02   5.3944570000E-02
  8.4595670000E-01   9.3582060000E-01   5.5394460000E-01
  4.2828240000E-01   4.5514610000E-01   3.1406600000E-01
  7.1717600000E-02   5.4485390000E-01   8.1406600000E-01
  5.7171760000E-01   9.5514610000E-01   1.8593400000E-01
  9.2828240000E-01   4.4853850000E-02   6.8593400000E-01
  4.6999980000E-01   5.3220260000E-01   5.3167090000E-01
  3.0000200000E-02   4.6779740000E-01   3.1670920000E-02
  5.3000020000E-01   3.2202590000E-02   9.6832910000E-01
  9.6999980000E-01   9.6779740000E-01   4.6832910000E-01
  3.1365990000E-01   7.3053680000E-01   4.3838780000E-01
  1.8634010000E-01   2.6946320000E-01   9.3838780000E-01
  6.8634010000E-01   2.3053680000E-01   6.1612200000E-02
  8.1365990000E-01   7.6946320000E-01   5.6161220000E-01
  4.4572350000E-01   5.5425980000E-01   2.2796670000E-01
  5.4276520000E-02   4.4574020000E-01   7.2796670000E-01
  5.5427650000E-01   5.4259750000E-02   2.7203330000E-01
  9.4572350000E-01   9.4574020000E-01   7.7203330000E-01
  6.0380440000E-01   3.5844130000E-01   3.1971410000E-01
  8.9619560000E-01   6.4155870000E-01   8.1971410000E-01
  3.9619560000E-01   8.5844130000E-01   1.8028590000E-01
  1.0380440000E-01   1.4155870000E-01   6.8028590000E-01
  5.6010020000E-02   2.1503990000E-01   2.3942260000E-01
  4.4399000000E-01   7.8496010000E-01   7.3942260000E-01
  9.4399000000E-01   7.1503990000E-01   2.6057740000E-01
  5.5601000000E-01   2.8496010000E-01   7.6057740000E-01
  9.0169120000E-01   4.2153580000E-01   5.2176770000E-01
  5.9830880000E-01   5.7846420000E-01   2.1767700000E-02
  9.8308810000E-02   9.2153580000E-01   9.7823230000E-01
  4.0169120000E-01   7.8464180000E-02   4.7823230000E-01
;
_tcod_database_code              20001839
_tcod_initial_cell_param_db_code 2215601
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2215601.cif
_tcod_initial_coordinate_db_code 2215601
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2215601.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    1.466
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.03804
_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 1.6780560000E-01 3.3494970000E-01 3.1338150000E-01
C2 3.3219440000E-01 6.6505030000E-01 8.1338150000E-01
C3 8.3219440000E-01 8.3494970000E-01 1.8661850000E-01
C4 6.6780560000E-01 1.6505030000E-01 6.8661850000E-01
C5 8.9233360000E-02 4.3905950000E-01 4.4724110000E-01
C6 4.1076660000E-01 5.6094050000E-01 9.4724110000E-01
C7 9.1076660000E-01 9.3905950000E-01 5.2758860000E-02
C8 5.8923340000E-01 6.0940510000E-02 5.5275890000E-01
C9 3.4595670000E-01 5.6417940000E-01 4.4605540000E-01
C10 1.5404330000E-01 4.3582060000E-01 9.4605540000E-01
C11 6.5404330000E-01 6.4179420000E-02 5.3944570000E-02
C12 8.4595670000E-01 9.3582060000E-01 5.5394460000E-01
C13 4.2828240000E-01 4.5514610000E-01 3.1406600000E-01
C14 7.1717600000E-02 5.4485390000E-01 8.1406600000E-01
C15 5.7171760000E-01 9.5514610000E-01 1.8593400000E-01
C16 9.2828240000E-01 4.4853850000E-02 6.8593400000E-01
H1 4.6999980000E-01 5.3220260000E-01 5.3167090000E-01
H2 3.0000200000E-02 4.6779740000E-01 3.1670920000E-02
H3 5.3000020000E-01 3.2202590000E-02 9.6832910000E-01
H4 9.6999980000E-01 9.6779740000E-01 4.6832910000E-01
H5 3.1365990000E-01 7.3053680000E-01 4.3838780000E-01
H6 1.8634010000E-01 2.6946320000E-01 9.3838780000E-01
H7 6.8634010000E-01 2.3053680000E-01 6.1612200000E-02
H8 8.1365990000E-01 7.6946320000E-01 5.6161220000E-01
H9 4.4572350000E-01 5.5425980000E-01 2.2796670000E-01
H10 5.4276520000E-02 4.4574020000E-01 7.2796670000E-01
H11 5.5427650000E-01 5.4259750000E-02 2.7203330000E-01
H12 9.4572350000E-01 9.4574020000E-01 7.7203330000E-01
H13 6.0380440000E-01 3.5844130000E-01 3.1971410000E-01
H14 8.9619560000E-01 6.4155870000E-01 8.1971410000E-01
H15 3.9619560000E-01 8.5844130000E-01 1.8028590000E-01
H16 1.0380440000E-01 1.4155870000E-01 6.8028590000E-01
O1 5.6010020000E-02 2.1503990000E-01 2.3942260000E-01
O2 4.4399000000E-01 7.8496010000E-01 7.3942260000E-01
O3 9.4399000000E-01 7.1503990000E-01 2.6057740000E-01
O4 5.5601000000E-01 2.8496010000E-01 7.6057740000E-01
O5 9.0169120000E-01 4.2153580000E-01 5.2176770000E-01
O6 5.9830880000E-01 5.7846420000E-01 2.1767700000E-02
O7 9.8308810000E-02 9.2153580000E-01 9.7823230000E-01
O8 4.0169120000E-01 7.8464180000E-02 4.7823230000E-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
