#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001896.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_20001896
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            'C10 H16 O5'
_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                75.2503836506737
_cell_angle_beta                 77.5493162304658
_cell_angle_gamma                71.6860689870231
_cell_formula_units_Z            1
_cell_length_a                   5.59677618933928
_cell_length_b                   6.20132101505416
_cell_length_c                   7.05256219180193
_cell_volume                     222.256
_journal_article_reference       014106
_cod_data_source_file            'data_0091.poscar.cif'
_tcod_computation_log_file
;cod-4028709       6.0975094E+00 5.6147000E+00 2.6813500E+00 5.1575700E-01 3.1971070E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.5905430000E+00  -1.2966970000E-01  -2.3004010000E-01
  2.0847760000E+00   5.8402770000E+00  -3.5439030000E-02
  1.8274320000E+00   1.2948010000E+00   6.6874970000E+00
C   H   O  
 10  16   5
Direct
  7.1093800000E-01   5.2200430000E-01   5.0622770000E-02
  5.2923620000E-01   3.7158570000E-01   1.1711410000E-01
  2.5448380000E-01   5.2181290000E-01   1.4807520000E-01
  2.2290700000E-01   6.8878000000E-01   2.8176410000E-01
  4.3764230000E-01   8.0631060000E-01   2.4766330000E-01
  4.2907680000E-01   8.5333770000E-01   4.5263330000E-01
  2.9942170000E-01   6.7658880000E-01   5.9824710000E-01
  7.3868910000E-02   6.2673180000E-02   6.4685940000E-01
  8.1383600000E-01   2.1083050000E-01   5.9890120000E-01
  1.5892950000E-01   1.1822330000E-01   8.1560630000E-01
  8.1664040000E-01   3.9154770000E-01   5.4775970000E-01
  6.7090700000E-01   1.9538200000E-01   7.3026430000E-01
  7.6363120000E-01   1.5307650000E-01   4.8278350000E-01
  3.5243720000E-01   1.2483090000E-02   8.3239500000E-01
  3.2824640000E-02   7.6688250000E-02   9.5334500000E-01
  1.4995860000E-01   3.0135540000E-01   7.8407630000E-01
  8.0844370000E-01   7.2719230000E-01   8.0097600000E-01
  9.0802440000E-01   4.1908290000E-01   4.0022580000E-02
  5.7668410000E-01   2.5280200000E-01   2.5545230000E-01
  5.5506990000E-01   2.6736360000E-01   6.4411610000E-03
  1.9442660000E-01   6.2279360000E-01   7.1527310000E-03
  1.2909230000E-01   4.1214670000E-01   2.1827550000E-01
  3.8935540000E-02   8.2146140000E-01   2.7564770000E-01
  4.0544230000E-01   9.6665940000E-01   1.3625580000E-01
  6.1702570000E-01   8.4013780000E-01   4.8358600000E-01
  4.1029930000E-01   5.5480650000E-01   7.0818980000E-01
  6.8977370000E-01   6.5557730000E-01   1.9883680000E-01
  2.3025890000E-01   5.5315070000E-01   4.8626570000E-01
  2.5450170000E-01   7.8521510000E-02   4.6679610000E-01
  7.3126020000E-02   8.1816210000E-01   6.9996390000E-01
  6.5915650000E-01   6.6872210000E-01   8.6399720000E-01
;
_tcod_database_code              20001896
_tcod_initial_cell_param_db_code 4028709
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4028709.cif
_tcod_initial_coordinate_db_code 4028709
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4028709.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    5.6147
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.197107
_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 7.1093800000E-01 5.2200430000E-01 5.0622770000E-02
C2 5.2923620000E-01 3.7158570000E-01 1.1711410000E-01
C3 2.5448380000E-01 5.2181290000E-01 1.4807520000E-01
C4 2.2290700000E-01 6.8878000000E-01 2.8176410000E-01
C5 4.3764230000E-01 8.0631060000E-01 2.4766330000E-01
C6 4.2907680000E-01 8.5333770000E-01 4.5263330000E-01
C7 2.9942170000E-01 6.7658880000E-01 5.9824710000E-01
C8 7.3868910000E-02 6.2673180000E-02 6.4685940000E-01
C9 8.1383600000E-01 2.1083050000E-01 5.9890120000E-01
C10 1.5892950000E-01 1.1822330000E-01 8.1560630000E-01
H1 8.1664040000E-01 3.9154770000E-01 5.4775970000E-01
H2 6.7090700000E-01 1.9538200000E-01 7.3026430000E-01
H3 7.6363120000E-01 1.5307650000E-01 4.8278350000E-01
H4 3.5243720000E-01 1.2483090000E-02 8.3239500000E-01
H5 3.2824640000E-02 7.6688250000E-02 9.5334500000E-01
H6 1.4995860000E-01 3.0135540000E-01 7.8407630000E-01
H7 8.0844370000E-01 7.2719230000E-01 8.0097600000E-01
H8 9.0802440000E-01 4.1908290000E-01 4.0022580000E-02
H9 5.7668410000E-01 2.5280200000E-01 2.5545230000E-01
H10 5.5506990000E-01 2.6736360000E-01 6.4411610000E-03
H11 1.9442660000E-01 6.2279360000E-01 7.1527310000E-03
H12 1.2909230000E-01 4.1214670000E-01 2.1827550000E-01
H13 3.8935540000E-02 8.2146140000E-01 2.7564770000E-01
H14 4.0544230000E-01 9.6665940000E-01 1.3625580000E-01
H15 6.1702570000E-01 8.4013780000E-01 4.8358600000E-01
H16 4.1029930000E-01 5.5480650000E-01 7.0818980000E-01
O1 6.8977370000E-01 6.5557730000E-01 1.9883680000E-01
O2 2.3025890000E-01 5.5315070000E-01 4.8626570000E-01
O3 2.5450170000E-01 7.8521510000E-02 4.6679610000E-01
O4 7.3126020000E-02 8.1816210000E-01 6.9996390000E-01
O5 6.5915650000E-01 6.6872210000E-01 8.6399720000E-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
