#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001877.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_20001877
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            'C4 H4 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                 118.095419640594
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.28528324351908
_cell_length_b                   5.418706
_cell_length_c                   5.06031986964026
_cell_volume                     127.847
_journal_article_reference       014106
_cod_data_source_file            'data_0072.poscar.cif'
_tcod_computation_log_file
;cod-4507987       6.6748429E+00 3.1933000E+00 2.9133900E+00 1.2677400E+00 4.1811300E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.2852760000E+00   0.0000000000E+00  -8.7503170000E-03
  0.0000000000E+00   5.4187060000E+00   0.0000000000E+00
 -2.3757200000E+00   0.0000000000E+00   4.4679740000E+00
C   H   O  
  4   4   8
Direct
  3.5810920000E-01   4.9981160000E-01   3.7582660000E-03
  6.4189080000E-01   5.0018840000E-01   9.9624180000E-01
  6.4189080000E-01   9.9981160000E-01   4.9624170000E-01
  3.5810920000E-01   1.8835520000E-04   5.0375820000E-01
  9.6460910000E-01   3.9949740000E-01   7.7947140000E-01
  3.5390860000E-02   6.0050260000E-01   2.2052860000E-01
  3.5390860000E-02   8.9949740000E-01   7.2052860000E-01
  9.6460910000E-01   1.0050260000E-01   2.7947140000E-01
  3.3245110000E-01   6.0229790000E-01   2.0805810000E-01
  6.6754890000E-01   3.9770210000E-01   7.9194200000E-01
  6.6754890000E-01   1.0229790000E-01   2.9194200000E-01
  3.3245110000E-01   8.9770210000E-01   7.0805800000E-01
  1.5282920000E-01   3.8792730000E-01   7.7124480000E-01
  8.4717080000E-01   6.1207270000E-01   2.2875510000E-01
  8.4717080000E-01   8.8792730000E-01   7.2875520000E-01
  1.5282920000E-01   1.1207270000E-01   2.7124480000E-01
;
_tcod_database_code              20001877
_tcod_initial_cell_param_db_code 4507987
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4507987.cif
_tcod_initial_coordinate_db_code 4507987
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4507987.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.1933
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.18113
_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 3.5810920000E-01 4.9981160000E-01 3.7582660000E-03
C2 6.4189080000E-01 5.0018840000E-01 9.9624180000E-01
C3 6.4189080000E-01 9.9981160000E-01 4.9624170000E-01
C4 3.5810920000E-01 1.8835520000E-04 5.0375820000E-01
H1 9.6460910000E-01 3.9949740000E-01 7.7947140000E-01
H2 3.5390860000E-02 6.0050260000E-01 2.2052860000E-01
H3 3.5390860000E-02 8.9949740000E-01 7.2052860000E-01
H4 9.6460910000E-01 1.0050260000E-01 2.7947140000E-01
O1 3.3245110000E-01 6.0229790000E-01 2.0805810000E-01
O2 6.6754890000E-01 3.9770210000E-01 7.9194200000E-01
O3 6.6754890000E-01 1.0229790000E-01 2.9194200000E-01
O4 3.3245110000E-01 8.9770210000E-01 7.0805800000E-01
O5 1.5282920000E-01 3.8792730000E-01 7.7124480000E-01
O6 8.4717080000E-01 6.1207270000E-01 2.2875510000E-01
O7 8.4717080000E-01 8.8792730000E-01 7.2875520000E-01
O8 1.5282920000E-01 1.1207270000E-01 2.7124480000E-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
