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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/20/00/18/20001881.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_20001881
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 H16 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                90
_cell_angle_beta                 102.846603744606
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.46192690036873
_cell_length_b                   5.974501
_cell_length_c                   5.8993916829196
_cell_volume                     187.692
_journal_article_reference       014106
_cod_data_source_file            'data_0076.poscar.cif'
_tcod_computation_log_file
;cod-7200842       5.8271033E+00 5.6675000E+00 2.6956300E+00 3.6646000E-01 3.0620900E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.4569310000E+00   0.0000000000E+00  -2.3355840000E-01
  0.0000000000E+00   5.9745010000E+00   0.0000000000E+00
 -1.0645300000E+00   0.0000000000E+00   5.8025510000E+00
C   H   O  
  8  16   4
Direct
  5.0160370000E-01   7.2103510000E-01   5.8888560000E-01
  4.9839630000E-01   2.7896490000E-01   4.1111440000E-01
  9.9839630000E-01   2.2103510000E-01   9.1111440000E-01
  1.6037300000E-03   7.7896490000E-01   8.8885560000E-02
  6.5406530000E-01   4.6525800000E-01   3.3892830000E-01
  3.4593470000E-01   5.3474200000E-01   6.6107170000E-01
  8.4593470000E-01   9.6525800000E-01   1.6107170000E-01
  1.5406530000E-01   3.4742030000E-02   8.3892830000E-01
  3.9290260000E-01   8.1459070000E-01   4.4105490000E-01
  6.0709740000E-01   1.8540930000E-01   5.5894510000E-01
  1.0709740000E-01   3.1459070000E-01   5.8945140000E-02
  8.9290260000E-01   6.8540930000E-01   9.4105490000E-01
  5.6856420000E-01   8.3618580000E-01   7.3182700000E-01
  4.3143580000E-01   1.6381420000E-01   2.6817300000E-01
  9.3143580000E-01   3.3618580000E-01   7.6817300000E-01
  6.8564240000E-02   6.6381420000E-01   2.3182700000E-01
  8.2937330000E-01   4.0077850000E-01   3.0762460000E-01
  1.7062670000E-01   5.9922160000E-01   6.9237540000E-01
  6.7062670000E-01   9.0077840000E-01   1.9237540000E-01
  3.2937330000E-01   9.9221540000E-02   8.0762460000E-01
  5.4746890000E-01   5.4921900000E-01   1.8226890000E-01
  4.5253110000E-01   4.5078100000E-01   8.1773110000E-01
  9.5253110000E-01   4.9218990000E-02   3.1773110000E-01
  4.7468930000E-02   9.5078100000E-01   6.8226890000E-01
  7.2508850000E-01   6.3006540000E-01   5.2529150000E-01
  2.7491150000E-01   3.6993460000E-01   4.7470850000E-01
  7.7491150000E-01   1.3006540000E-01   9.7470850000E-01
  2.2508850000E-01   8.6993460000E-01   2.5291520000E-02
;
_tcod_database_code              20001881
_tcod_initial_cell_param_db_code 7200842
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/7200842.cif
_tcod_initial_coordinate_db_code 7200842
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/7200842.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    5.6675
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.06209
_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 5.0160370000E-01 7.2103510000E-01 5.8888560000E-01
C2 4.9839630000E-01 2.7896490000E-01 4.1111440000E-01
C3 9.9839630000E-01 2.2103510000E-01 9.1111440000E-01
C4 1.6037300000E-03 7.7896490000E-01 8.8885560000E-02
C5 6.5406530000E-01 4.6525800000E-01 3.3892830000E-01
C6 3.4593470000E-01 5.3474200000E-01 6.6107170000E-01
C7 8.4593470000E-01 9.6525800000E-01 1.6107170000E-01
C8 1.5406530000E-01 3.4742030000E-02 8.3892830000E-01
H1 3.9290260000E-01 8.1459070000E-01 4.4105490000E-01
H2 6.0709740000E-01 1.8540930000E-01 5.5894510000E-01
H3 1.0709740000E-01 3.1459070000E-01 5.8945140000E-02
H4 8.9290260000E-01 6.8540930000E-01 9.4105490000E-01
H5 5.6856420000E-01 8.3618580000E-01 7.3182700000E-01
H6 4.3143580000E-01 1.6381420000E-01 2.6817300000E-01
H7 9.3143580000E-01 3.3618580000E-01 7.6817300000E-01
H8 6.8564240000E-02 6.6381420000E-01 2.3182700000E-01
H9 8.2937330000E-01 4.0077850000E-01 3.0762460000E-01
H10 1.7062670000E-01 5.9922160000E-01 6.9237540000E-01
H11 6.7062670000E-01 9.0077840000E-01 1.9237540000E-01
H12 3.2937330000E-01 9.9221540000E-02 8.0762460000E-01
H13 5.4746890000E-01 5.4921900000E-01 1.8226890000E-01
H14 4.5253110000E-01 4.5078100000E-01 8.1773110000E-01
H15 9.5253110000E-01 4.9218990000E-02 3.1773110000E-01
H16 4.7468930000E-02 9.5078100000E-01 6.8226890000E-01
O1 7.2508850000E-01 6.3006540000E-01 5.2529150000E-01
O2 2.7491150000E-01 3.6993460000E-01 4.7470850000E-01
O3 7.7491150000E-01 1.3006540000E-01 9.7470850000E-01
O4 2.2508850000E-01 8.6993460000E-01 2.5291520000E-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
