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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/20/00/19/20001905.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_20001905
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 H16 O4'
_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                 103.410153678835
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.37124336684049
_cell_length_b                   7.956045
_cell_length_c                   6.0992061376216
_cell_volume                     206.334
_journal_article_reference       014106
_cod_data_source_file            'data_0100.poscar.cif'
_tcod_computation_log_file
;cod-2104132       5.6979604E+00 5.4699000E+00 2.5200500E+00 6.3699400E-01 3.1570440E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.3699110000E+00   0.0000000000E+00  -1.0791860000E-01
  0.0000000000E+00   7.9560450000E+00   0.0000000000E+00
 -1.2676250000E+00   0.0000000000E+00   5.9660240000E+00
C   H   O  
  8  16   4
Direct
  1.5118020000E-01   9.4578930000E-01   3.1046480000E-01
  8.4881980000E-01   5.4210670000E-02   6.8953520000E-01
  3.4881980000E-01   4.4578930000E-01   1.8953520000E-01
  6.5118020000E-01   5.5421070000E-01   8.1046480000E-01
  8.5030570000E-01   8.6302820000E-01   2.1532060000E-01
  1.4969430000E-01   1.3697180000E-01   7.8467940000E-01
  6.4969430000E-01   3.6302820000E-01   2.8467940000E-01
  3.5030570000E-01   6.3697180000E-01   7.1532060000E-01
  3.0097320000E-01   8.9609810000E-01   4.6316940000E-01
  6.9902680000E-01   1.0390190000E-01   5.3683060000E-01
  1.9902680000E-01   3.9609810000E-01   3.6830610000E-02
  8.0097320000E-01   6.0390190000E-01   9.6316940000E-01
  1.8135930000E-01   7.7222290000E-02   2.7427500000E-01
  8.1864070000E-01   9.2277770000E-01   7.2572500000E-01
  3.1864070000E-01   5.7722230000E-01   2.2572500000E-01
  6.8135930000E-01   4.2277770000E-01   7.7427500000E-01
  6.6355060000E-01   9.3454210000E-01   1.0773190000E-01
  3.3644940000E-01   6.5457850000E-02   8.9226810000E-01
  8.3644940000E-01   4.3454210000E-01   3.9226810000E-01
  1.6355060000E-01   5.6545790000E-01   6.0773190000E-01
  7.7857910000E-01   7.5554660000E-01   3.0047490000E-01
  2.2142090000E-01   2.4445340000E-01   6.9952510000E-01
  7.2142090000E-01   2.5554660000E-01   1.9952510000E-01
  2.7857910000E-01   7.4445340000E-01   8.0047490000E-01
  1.2146850000E-01   8.3275760000E-01   1.1510010000E-01
  8.7853150000E-01   1.6724240000E-01   8.8489990000E-01
  3.7853150000E-01   3.3275760000E-01   3.8489990000E-01
  6.2146850000E-01   6.6724240000E-01   6.1510010000E-01
;
_tcod_database_code              20001905
_tcod_initial_cell_param_db_code 2104132
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2104132.cif
_tcod_initial_coordinate_db_code 2104132
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2104132.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    5.4699
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.157044
_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 1.5118020000E-01 9.4578930000E-01 3.1046480000E-01
C2 8.4881980000E-01 5.4210670000E-02 6.8953520000E-01
C3 3.4881980000E-01 4.4578930000E-01 1.8953520000E-01
C4 6.5118020000E-01 5.5421070000E-01 8.1046480000E-01
C5 8.5030570000E-01 8.6302820000E-01 2.1532060000E-01
C6 1.4969430000E-01 1.3697180000E-01 7.8467940000E-01
C7 6.4969430000E-01 3.6302820000E-01 2.8467940000E-01
C8 3.5030570000E-01 6.3697180000E-01 7.1532060000E-01
H1 3.0097320000E-01 8.9609810000E-01 4.6316940000E-01
H2 6.9902680000E-01 1.0390190000E-01 5.3683060000E-01
H3 1.9902680000E-01 3.9609810000E-01 3.6830610000E-02
H4 8.0097320000E-01 6.0390190000E-01 9.6316940000E-01
H5 1.8135930000E-01 7.7222290000E-02 2.7427500000E-01
H6 8.1864070000E-01 9.2277770000E-01 7.2572500000E-01
H7 3.1864070000E-01 5.7722230000E-01 2.2572500000E-01
H8 6.8135930000E-01 4.2277770000E-01 7.7427500000E-01
H9 6.6355060000E-01 9.3454210000E-01 1.0773190000E-01
H10 3.3644940000E-01 6.5457850000E-02 8.9226810000E-01
H11 8.3644940000E-01 4.3454210000E-01 3.9226810000E-01
H12 1.6355060000E-01 5.6545790000E-01 6.0773190000E-01
H13 7.7857910000E-01 7.5554660000E-01 3.0047490000E-01
H14 2.2142090000E-01 2.4445340000E-01 6.9952510000E-01
H15 7.2142090000E-01 2.5554660000E-01 1.9952510000E-01
H16 2.7857910000E-01 7.4445340000E-01 8.0047490000E-01
O1 1.2146850000E-01 8.3275760000E-01 1.1510010000E-01
O2 8.7853150000E-01 1.6724240000E-01 8.8489990000E-01
O3 3.7853150000E-01 3.3275760000E-01 3.8489990000E-01
O4 6.2146850000E-01 6.6724240000E-01 6.1510010000E-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
