#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001907.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_20001907
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            'C6 H8 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                82.1446946898555
_cell_angle_beta                 83.6018269067291
_cell_angle_gamma                86.1397486379085
_cell_formula_units_Z            1
_cell_length_a                   4.1982391319489
_cell_length_b                   4.22204685005366
_cell_length_c                   7.85423552527972
_cell_volume                     136.860
_journal_article_reference       014106
_cod_data_source_file            'data_0102.poscar.cif'
_tcod_computation_log_file
;cod-2003673       6.3183744E+00 3.0642000E+00 2.8198600E+00 1.0269500E+00 3.8468100E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.1888650000E+00  -1.4731850000E-01  -2.3857720000E-01
  4.2561000000E-01   4.1987750000E+00  -1.2175480000E-01
  1.3537770000E+00   1.1639690000E+00   7.6486260000E+00
C   H   O  
  6   8   4
Direct
  9.5206380000E-01   9.6414580000E-01   5.7992130000E-01
  1.8149510000E-01   6.9521150000E-01   6.1613160000E-01
  3.7318550000E-01   6.5964750000E-01   4.7113390000E-01
  2.7767740000E-01   9.0016000000E-01   3.2587180000E-01
  1.8623310000E-01   7.4276240000E-01   1.7477840000E-01
  4.8015860000E-02   9.6861280000E-01   2.9302330000E-02
  1.8554630000E-01   5.5196900000E-01   7.4056470000E-01
  5.6944120000E-01   4.8435950000E-01   4.5584530000E-01
  4.6038440000E-01   7.3599820000E-02   2.8097050000E-01
  5.8877080000E-03   5.6926780000E-01   2.2505050000E-01
  8.5609410000E-01   1.2660090000E-01   8.0475860000E-02
  9.4840760000E-01   8.2735750000E-01   9.4420310000E-01
  4.2773220000E-01   4.3178760000E-01   3.5148290000E-02
  4.4626560000E-01   5.7646770000E-02   8.6088340000E-01
  4.8413400000E-01   5.8431080000E-01   1.1177470000E-01
  2.8185890000E-01   1.7621010000E-01   9.2993030000E-01
  9.9756900000E-01   7.9474720000E-02   4.0439590000E-01
  7.4400840000E-01   9.3075400000E-02   6.7411810000E-01
;
_tcod_database_code              20001907
_tcod_initial_cell_param_db_code 2003673
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2003673.cif
_tcod_initial_coordinate_db_code 2003673
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2003673.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.0642
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.84681
_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 9.5206380000E-01 9.6414580000E-01 5.7992130000E-01
C2 1.8149510000E-01 6.9521150000E-01 6.1613160000E-01
C3 3.7318550000E-01 6.5964750000E-01 4.7113390000E-01
C4 2.7767740000E-01 9.0016000000E-01 3.2587180000E-01
C5 1.8623310000E-01 7.4276240000E-01 1.7477840000E-01
C6 4.8015860000E-02 9.6861280000E-01 2.9302330000E-02
H1 1.8554630000E-01 5.5196900000E-01 7.4056470000E-01
H2 5.6944120000E-01 4.8435950000E-01 4.5584530000E-01
H3 4.6038440000E-01 7.3599820000E-02 2.8097050000E-01
H4 5.8877080000E-03 5.6926780000E-01 2.2505050000E-01
H5 8.5609410000E-01 1.2660090000E-01 8.0475860000E-02
H6 9.4840760000E-01 8.2735750000E-01 9.4420310000E-01
H7 4.2773220000E-01 4.3178760000E-01 3.5148290000E-02
H8 4.4626560000E-01 5.7646770000E-02 8.6088340000E-01
O1 4.8413400000E-01 5.8431080000E-01 1.1177470000E-01
O2 2.8185890000E-01 1.7621010000E-01 9.2993030000E-01
O3 9.9756900000E-01 7.9474720000E-02 4.0439590000E-01
O4 7.4400840000E-01 9.3075400000E-02 6.7411810000E-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
