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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/20/00/19/20001908.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_20001908
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            'C12 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                85.55050070235
_cell_angle_beta                 82.6379962002683
_cell_angle_gamma                95.1879114789246
_cell_formula_units_Z            1
_cell_length_a                   3.47034571186403
_cell_length_b                   6.47845562504106
_cell_length_c                   9.0660869687904
_cell_volume                     200.498
_journal_article_reference       014106
_cod_data_source_file            'data_0103.poscar.cif'
_tcod_computation_log_file
;cod-2002929       7.1683856E+00 1.7096000E+00 3.6863300E+00 8.3670100E-01 4.5230310E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  3.4624810000E+00  -1.9682340000E-01   1.2563930000E-01
 -2.2472770000E-01   6.4727560000E+00   1.5269090000E-01
  8.6707930000E-01   5.2154310000E-01   9.0094450000E+00
C   H   O  
 12   8   4
Direct
  6.6601410000E-01   2.6176990000E-01   5.9225790000E-01
  3.3398590000E-01   7.3823010000E-01   4.0774210000E-01
  6.9631230000E-01   3.2415050000E-01   7.3361610000E-01
  3.0368770000E-01   6.7584950000E-01   2.6638390000E-01
  6.1036680000E-01   5.2650110000E-01   7.6886240000E-01
  3.8963320000E-01   4.7349890000E-01   2.3113760000E-01
  4.9050820000E-01   6.6155290000E-01   6.6365950000E-01
  5.0949180000E-01   3.3844710000E-01   3.3634050000E-01
  4.5593600000E-01   6.0237670000E-01   5.1812990000E-01
  5.4406400000E-01   3.9762330000E-01   4.8187010000E-01
  8.2599850000E-01   1.7968100000E-01   8.4652510000E-01
  1.7400150000E-01   8.2031910000E-01   1.5347490000E-01
  7.3740430000E-01   1.0819460000E-01   5.6569820000E-01
  2.6259570000E-01   8.9180540000E-01   4.3430180000E-01
  9.3203340000E-01   1.5056040000E-01   5.3281620000E-02
  6.7966630000E-02   8.4943960000E-01   9.4671840000E-01
  6.3840920000E-01   5.7216380000E-01   8.7907690000E-01
  3.6159080000E-01   4.2783620000E-01   1.2092310000E-01
  4.2012820000E-01   8.1444730000E-01   6.9105210000E-01
  5.7987180000E-01   1.8555270000E-01   3.0894790000E-01
  9.1828600000E-01   2.5674750000E-03   8.2048050000E-01
  8.1714010000E-02   9.9743250000E-01   1.7951950000E-01
  8.3676220000E-01   2.5427060000E-01   9.7991500000E-01
  1.6323780000E-01   7.4572940000E-01   2.0085010000E-02
;
_tcod_database_code              20001908
_tcod_initial_cell_param_db_code 2002929
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2002929.cif
_tcod_initial_coordinate_db_code 2002929
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2002929.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    1.7096
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.523031
_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 6.6601410000E-01 2.6176990000E-01 5.9225790000E-01
C2 3.3398590000E-01 7.3823010000E-01 4.0774210000E-01
C3 6.9631230000E-01 3.2415050000E-01 7.3361610000E-01
C4 3.0368770000E-01 6.7584950000E-01 2.6638390000E-01
C5 6.1036680000E-01 5.2650110000E-01 7.6886240000E-01
C6 3.8963320000E-01 4.7349890000E-01 2.3113760000E-01
C7 4.9050820000E-01 6.6155290000E-01 6.6365950000E-01
C8 5.0949180000E-01 3.3844710000E-01 3.3634050000E-01
C9 4.5593600000E-01 6.0237670000E-01 5.1812990000E-01
C10 5.4406400000E-01 3.9762330000E-01 4.8187010000E-01
C11 8.2599850000E-01 1.7968100000E-01 8.4652510000E-01
C12 1.7400150000E-01 8.2031910000E-01 1.5347490000E-01
H1 7.3740430000E-01 1.0819460000E-01 5.6569820000E-01
H2 2.6259570000E-01 8.9180540000E-01 4.3430180000E-01
H3 9.3203340000E-01 1.5056040000E-01 5.3281620000E-02
H4 6.7966630000E-02 8.4943960000E-01 9.4671840000E-01
H5 6.3840920000E-01 5.7216380000E-01 8.7907690000E-01
H6 3.6159080000E-01 4.2783620000E-01 1.2092310000E-01
H7 4.2012820000E-01 8.1444730000E-01 6.9105210000E-01
H8 5.7987180000E-01 1.8555270000E-01 3.0894790000E-01
O1 9.1828600000E-01 2.5674750000E-03 8.2048050000E-01
O2 8.1714010000E-02 9.9743250000E-01 1.7951950000E-01
O3 8.3676220000E-01 2.5427060000E-01 9.7991500000E-01
O4 1.6323780000E-01 7.4572940000E-01 2.0085010000E-02
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
