#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001898.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_20001898
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                99.7945216054247
_cell_angle_beta                 102.81039402318
_cell_angle_gamma                99.5246117113305
_cell_formula_units_Z            1
_cell_length_a                   3.51362652325247
_cell_length_b                   5.31069431456329
_cell_length_c                   7.91346703278512
_cell_volume                     138.681
_journal_article_reference       014106
_cod_data_source_file            'data_0093.poscar.cif'
_tcod_computation_log_file
;cod-2203632       6.3394855E+00 2.8279000E+00 2.9563000E+00 7.0450700E-01 3.6608070E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  3.5090030000E+00   1.7190430000E-01  -5.4020390000E-02
 -1.1320480000E+00   5.1870300000E+00   1.2907830000E-01
 -1.5478610000E+00  -1.9033340000E+00   7.5235900000E+00
C   H   O  
  6   8   4
Direct
  1.0180790000E-01   1.2394670000E-01   1.9728350000E-02
  8.9819210000E-01   8.7605320000E-01   9.8027170000E-01
  9.7671640000E-02   3.0738150000E-01   1.8109450000E-01
  9.0232830000E-01   6.9261850000E-01   8.1890550000E-01
  3.3260380000E-01   7.4551410000E-01   3.5219630000E-01
  6.6739630000E-01   2.5448590000E-01   6.4780370000E-01
  2.7731800000E-01   1.9822960000E-01   9.3585180000E-01
  7.2268200000E-01   8.0177050000E-01   6.4148150000E-02
  3.6934640000E-02   7.5949260000E-01   3.6590330000E-01
  9.6306540000E-01   2.4050740000E-01   6.3409680000E-01
  4.9218870000E-01   9.2651040000E-01   3.3264870000E-01
  5.0781140000E-01   7.3489550000E-02   6.6735130000E-01
  4.9772670000E-01   6.8521050000E-01   4.6589190000E-01
  5.0227330000E-01   3.1478950000E-01   5.3410810000E-01
  9.3132140000E-01   2.5162490000E-01   2.9551970000E-01
  6.8678580000E-02   7.4837510000E-01   7.0448030000E-01
  3.0349490000E-01   5.5141960000E-01   1.8971970000E-01
  6.9650510000E-01   4.4858040000E-01   8.1028030000E-01
;
_tcod_database_code              20001898
_tcod_initial_cell_param_db_code 2203632
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2203632.cif
_tcod_initial_coordinate_db_code 2203632
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2203632.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.8279
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.660807
_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 1.0180790000E-01 1.2394670000E-01 1.9728350000E-02
C2 8.9819210000E-01 8.7605320000E-01 9.8027170000E-01
C3 9.7671640000E-02 3.0738150000E-01 1.8109450000E-01
C4 9.0232830000E-01 6.9261850000E-01 8.1890550000E-01
C5 3.3260380000E-01 7.4551410000E-01 3.5219630000E-01
C6 6.6739630000E-01 2.5448590000E-01 6.4780370000E-01
H1 2.7731800000E-01 1.9822960000E-01 9.3585180000E-01
H2 7.2268200000E-01 8.0177050000E-01 6.4148150000E-02
H3 3.6934640000E-02 7.5949260000E-01 3.6590330000E-01
H4 9.6306540000E-01 2.4050740000E-01 6.3409680000E-01
H5 4.9218870000E-01 9.2651040000E-01 3.3264870000E-01
H6 5.0781140000E-01 7.3489550000E-02 6.6735130000E-01
H7 4.9772670000E-01 6.8521050000E-01 4.6589190000E-01
H8 5.0227330000E-01 3.1478950000E-01 5.3410810000E-01
O1 9.3132140000E-01 2.5162490000E-01 2.9551970000E-01
O2 6.8678580000E-02 7.4837510000E-01 7.0448030000E-01
O3 3.0349490000E-01 5.5141960000E-01 1.8971970000E-01
O4 6.9650510000E-01 4.4858040000E-01 8.1028030000E-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
