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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/20/00/18/20001884.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_20001884
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 H12 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                 99.3147773303859
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.279435090515
_cell_length_b                   8.330862
_cell_length_c                   4.71233060376206
_cell_volume                     204.526
_journal_article_reference       014106
_cod_data_source_file            'data_0079.poscar.cif'
_tcod_computation_log_file
;cod-4116141       6.3470051E+00 5.0062000E+00 2.7336700E+00 8.9776400E-01 3.6314340E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.2714950000E+00   0.0000000000E+00  -2.8943970000E-01
  0.0000000000E+00   8.3308620000E+00   0.0000000000E+00
 -5.0664070000E-01   0.0000000000E+00   4.6850160000E+00
C   H   O  
  8  12   8
Direct
  7.6087890000E-01   5.3420220000E-01   2.6648620000E-01
  2.3912110000E-01   4.6579780000E-01   7.3351390000E-01
  2.3912110000E-01   3.4202240000E-02   2.3351380000E-01
  7.6087890000E-01   9.6579780000E-01   7.6648610000E-01
  5.8595810000E-01   5.7054030000E-01   4.7860850000E-01
  4.1404190000E-01   4.2945970000E-01   5.2139150000E-01
  4.1404190000E-01   7.0540260000E-02   2.1391520000E-02
  5.8595810000E-01   9.2945970000E-01   9.7860850000E-01
  7.0368550000E-01   6.0728020000E-01   6.7938200000E-01
  2.9631450000E-01   3.9271980000E-01   3.2061800000E-01
  2.9631450000E-01   1.0728020000E-01   8.2061800000E-01
  7.0368550000E-01   8.9271980000E-01   1.7938200000E-01
  4.9909580000E-02   6.2668210000E-01   1.0803300000E-01
  9.5009040000E-01   3.7331790000E-01   8.9196700000E-01
  9.5009040000E-01   1.2668210000E-01   3.9196700000E-01
  4.9909580000E-02   8.7331790000E-01   6.0803300000E-01
  4.7292980000E-01   6.7651330000E-01   4.0120540000E-01
  5.2707020000E-01   3.2348670000E-01   5.9879460000E-01
  5.2707020000E-01   1.7651330000E-01   9.8794600000E-02
  4.7292980000E-01   8.2348670000E-01   9.0120540000E-01
  9.3919960000E-01   6.4766670000E-01   2.6044230000E-01
  6.0800370000E-02   3.5233330000E-01   7.3955770000E-01
  6.0800370000E-02   1.4766670000E-01   2.3955770000E-01
  9.3919960000E-01   8.5233330000E-01   7.6044230000E-01
  7.4326440000E-01   4.1298070000E-01   1.1104070000E-01
  2.5673560000E-01   5.8701930000E-01   8.8895930000E-01
  2.5673560000E-01   9.1298070000E-01   3.8895930000E-01
  7.4326440000E-01   8.7019290000E-02   6.1104070000E-01
;
_tcod_database_code              20001884
_tcod_initial_cell_param_db_code 4116141
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4116141.cif
_tcod_initial_coordinate_db_code 4116141
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4116141.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    5.0062
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.631434
_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 7.6087890000E-01 5.3420220000E-01 2.6648620000E-01
C2 2.3912110000E-01 4.6579780000E-01 7.3351390000E-01
C3 2.3912110000E-01 3.4202240000E-02 2.3351380000E-01
C4 7.6087890000E-01 9.6579780000E-01 7.6648610000E-01
C5 5.8595810000E-01 5.7054030000E-01 4.7860850000E-01
C6 4.1404190000E-01 4.2945970000E-01 5.2139150000E-01
C7 4.1404190000E-01 7.0540260000E-02 2.1391520000E-02
C8 5.8595810000E-01 9.2945970000E-01 9.7860850000E-01
H1 7.0368550000E-01 6.0728020000E-01 6.7938200000E-01
H2 2.9631450000E-01 3.9271980000E-01 3.2061800000E-01
H3 2.9631450000E-01 1.0728020000E-01 8.2061800000E-01
H4 7.0368550000E-01 8.9271980000E-01 1.7938200000E-01
H5 4.9909580000E-02 6.2668210000E-01 1.0803300000E-01
H6 9.5009040000E-01 3.7331790000E-01 8.9196700000E-01
H7 9.5009040000E-01 1.2668210000E-01 3.9196700000E-01
H8 4.9909580000E-02 8.7331790000E-01 6.0803300000E-01
H9 4.7292980000E-01 6.7651330000E-01 4.0120540000E-01
H10 5.2707020000E-01 3.2348670000E-01 5.9879460000E-01
H11 5.2707020000E-01 1.7651330000E-01 9.8794600000E-02
H12 4.7292980000E-01 8.2348670000E-01 9.0120540000E-01
O1 9.3919960000E-01 6.4766670000E-01 2.6044230000E-01
O2 6.0800370000E-02 3.5233330000E-01 7.3955770000E-01
O3 6.0800370000E-02 1.4766670000E-01 2.3955770000E-01
O4 9.3919960000E-01 8.5233330000E-01 7.6044230000E-01
O5 7.4326440000E-01 4.1298070000E-01 1.1104070000E-01
O6 2.5673560000E-01 5.8701930000E-01 8.8895930000E-01
O7 2.5673560000E-01 9.1298070000E-01 3.8895930000E-01
O8 7.4326440000E-01 8.7019290000E-02 6.1104070000E-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
