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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/20/00/18/20001883.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_20001883
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            'C8 H8 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                 96.7051584873003
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.27402257149119
_cell_length_b                   7.408417
_cell_length_c                   7.9226911480668
_cell_volume                     190.853
_journal_article_reference       014106
_cod_data_source_file            'data_0078.poscar.cif'
_tcod_computation_log_file
;cod-7100673       6.6600342E+00 2.6024000E+00 3.1077900E+00 1.3639400E+00 4.4717300E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  3.2707160000E+00   0.0000000000E+00   1.4710760000E-01
  0.0000000000E+00   7.4084170000E+00   0.0000000000E+00
 -1.2776660000E+00   0.0000000000E+00   7.8189900000E+00
C   H   O  
  8   8   8
Direct
  9.1624380000E-01   4.4761170000E-01   7.3281230000E-01
  9.1624380000E-01   5.5238830000E-01   2.3281230000E-01
  1.6475750000E-01   3.6388220000E-01   8.8003460000E-01
  1.6475750000E-01   6.3611780000E-01   3.8003460000E-01
  2.3783400000E-01   1.9051960000E-01   9.2392370000E-01
  2.3783400000E-01   8.0948040000E-01   4.2392370000E-01
  8.9298330000E-02   2.6449930000E-02   8.3104800000E-01
  8.9298330000E-02   9.7355010000E-01   3.3104800000E-01
  7.7050950000E-01   2.1465170000E-01   6.2535950000E-01
  7.7050950000E-01   7.8534830000E-01   1.2535950000E-01
  3.1067660000E-01   4.6474090000E-01   9.6517740000E-01
  3.1067660000E-01   5.3525910000E-01   4.6517740000E-01
  4.3508530000E-01   1.6571070000E-01   4.0968810000E-02
  4.3508530000E-01   8.3428930000E-01   5.4096880000E-01
  1.1025940000E-01   7.6644820000E-01   8.4004240000E-01
  1.1025940000E-01   2.3355180000E-01   3.4004240000E-01
  7.3692660000E-01   3.5035200000E-01   6.0367370000E-01
  7.3692660000E-01   6.4964800000E-01   1.0367370000E-01
  8.6763620000E-01   6.1452040000E-01   7.2676070000E-01
  8.6763620000E-01   3.8547960000E-01   2.2676070000E-01
  2.3586370000E-01   8.7544260000E-01   9.0505570000E-01
  2.3586370000E-01   1.2455740000E-01   4.0505570000E-01
  8.4700900000E-01   2.4831200000E-02   6.9670300000E-01
  8.4700900000E-01   9.7516880000E-01   1.9670300000E-01
;
_tcod_database_code              20001883
_tcod_initial_cell_param_db_code 7100673
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/7100673.cif
_tcod_initial_coordinate_db_code 7100673
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/7100673.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.6024
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.47173
_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 9.1624380000E-01 4.4761170000E-01 7.3281230000E-01
C2 9.1624380000E-01 5.5238830000E-01 2.3281230000E-01
C3 1.6475750000E-01 3.6388220000E-01 8.8003460000E-01
C4 1.6475750000E-01 6.3611780000E-01 3.8003460000E-01
C5 2.3783400000E-01 1.9051960000E-01 9.2392370000E-01
C6 2.3783400000E-01 8.0948040000E-01 4.2392370000E-01
C7 8.9298330000E-02 2.6449930000E-02 8.3104800000E-01
C8 8.9298330000E-02 9.7355010000E-01 3.3104800000E-01
H1 7.7050950000E-01 2.1465170000E-01 6.2535950000E-01
H2 7.7050950000E-01 7.8534830000E-01 1.2535950000E-01
H3 3.1067660000E-01 4.6474090000E-01 9.6517740000E-01
H4 3.1067660000E-01 5.3525910000E-01 4.6517740000E-01
H5 4.3508530000E-01 1.6571070000E-01 4.0968810000E-02
H6 4.3508530000E-01 8.3428930000E-01 5.4096880000E-01
H7 1.1025940000E-01 7.6644820000E-01 8.4004240000E-01
H8 1.1025940000E-01 2.3355180000E-01 3.4004240000E-01
O1 7.3692660000E-01 3.5035200000E-01 6.0367370000E-01
O2 7.3692660000E-01 6.4964800000E-01 1.0367370000E-01
O3 8.6763620000E-01 6.1452040000E-01 7.2676070000E-01
O4 8.6763620000E-01 3.8547960000E-01 2.2676070000E-01
O5 2.3586370000E-01 8.7544260000E-01 9.0505570000E-01
O6 2.3586370000E-01 1.2455740000E-01 4.0505570000E-01
O7 8.4700900000E-01 2.4831200000E-02 6.9670300000E-01
O8 8.4700900000E-01 9.7516880000E-01 1.9670300000E-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
