#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001902.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_20001902
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 H20 O2'
_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                82.2390216557353
_cell_angle_beta                 74.4914282354514
_cell_angle_gamma                78.0123429829233
_cell_formula_units_Z            1
_cell_length_a                   4.85863365583799
_cell_length_b                   5.20415041367588
_cell_length_c                   8.47856832407254
_cell_volume                     201.351
_journal_article_reference       014106
_cod_data_source_file            'data_0097.poscar.cif'
_tcod_computation_log_file
;cod-2105446       5.6177476E+00 6.1061000E+00 2.5630700E+00 3.9518400E-01 2.9582540E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.8583630000E+00   2.9589850000E-02   4.1885590000E-02
  1.0513420000E+00   5.0942560000E+00  -1.6253410000E-01
  2.1910880000E+00   9.7691680000E-01   8.1320900000E+00
C   H   O  
  8  20   2
Direct
  5.3100960000E-01   3.9587220000E-01   8.4064150000E-01
  2.5060090000E-01   4.7797580000E-01   7.8413960000E-01
  2.5525080000E-01   7.3583730000E-01   6.7180480000E-01
  9.6720000000E-01   8.4674900000E-01   6.2585150000E-01
  2.8754370000E-02   7.4242910000E-01   1.6864480000E-01
  7.4937940000E-01   6.3063250000E-01   2.0828400000E-01
  7.6472470000E-01   3.8242480000E-01   3.2850510000E-01
  4.8653310000E-01   2.6575880000E-01   3.7407970000E-01
  7.1547860000E-01   3.4032000000E-01   7.3696610000E-01
  5.7248060000E-01   5.6220010000E-01   8.9171250000E-01
  2.1894900000E-01   3.2034770000E-01   7.2059390000E-01
  6.7435930000E-02   5.0710410000E-01   8.9171030000E-01
  4.2966470000E-01   7.0367510000E-01   5.6034100000E-01
  3.0784470000E-01   8.8209980000E-01   7.3502860000E-01
  9.8257380000E-01   2.7064760000E-02   5.4405500000E-01
  9.0606350000E-01   7.0588600000E-01   5.6264300000E-01
  7.9290050000E-01   8.9227820000E-01   7.3561100000E-01
  3.4417380000E-01   1.0226500000E-01   9.8615190000E-01
  2.1576750000E-01   5.8744810000E-01   1.3018230000E-01
  5.2294050000E-02   8.1850880000E-01   2.7802790000E-01
  7.1427870000E-01   5.8049620000E-01   9.4707160000E-02
  5.6339590000E-01   7.8008880000E-01   2.5938700000E-01
  9.4912270000E-01   2.3575530000E-01   2.7280740000E-01
  8.1008590000E-01   4.2879200000E-01   4.4031430000E-01
  5.0504120000E-01   9.1801960000E-02   4.6082060000E-01
  4.4289590000E-01   2.0980150000E-01   2.6473050000E-01
  2.9940070000E-01   4.0853230000E-01   4.3093230000E-01
  8.4868370000E-01   2.9324630000E-02   1.9137440000E-02
  5.2416490000E-01   1.7629870000E-01   9.6748860000E-01
  4.4850880000E-02   9.5113140000E-01   3.4900400000E-02
;
_tcod_database_code              20001902
_tcod_initial_cell_param_db_code 2105446
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2105446.cif
_tcod_initial_coordinate_db_code 2105446
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2105446.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    6.1061
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         2.958254
_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 5.3100960000E-01 3.9587220000E-01 8.4064150000E-01
C2 2.5060090000E-01 4.7797580000E-01 7.8413960000E-01
C3 2.5525080000E-01 7.3583730000E-01 6.7180480000E-01
C4 9.6720000000E-01 8.4674900000E-01 6.2585150000E-01
C5 2.8754370000E-02 7.4242910000E-01 1.6864480000E-01
C6 7.4937940000E-01 6.3063250000E-01 2.0828400000E-01
C7 7.6472470000E-01 3.8242480000E-01 3.2850510000E-01
C8 4.8653310000E-01 2.6575880000E-01 3.7407970000E-01
H1 7.1547860000E-01 3.4032000000E-01 7.3696610000E-01
H2 5.7248060000E-01 5.6220010000E-01 8.9171250000E-01
H3 2.1894900000E-01 3.2034770000E-01 7.2059390000E-01
H4 6.7435930000E-02 5.0710410000E-01 8.9171030000E-01
H5 4.2966470000E-01 7.0367510000E-01 5.6034100000E-01
H6 3.0784470000E-01 8.8209980000E-01 7.3502860000E-01
H7 9.8257380000E-01 2.7064760000E-02 5.4405500000E-01
H8 9.0606350000E-01 7.0588600000E-01 5.6264300000E-01
H9 7.9290050000E-01 8.9227820000E-01 7.3561100000E-01
H10 3.4417380000E-01 1.0226500000E-01 9.8615190000E-01
H11 2.1576750000E-01 5.8744810000E-01 1.3018230000E-01
H12 5.2294050000E-02 8.1850880000E-01 2.7802790000E-01
H13 7.1427870000E-01 5.8049620000E-01 9.4707160000E-02
H14 5.6339590000E-01 7.8008880000E-01 2.5938700000E-01
H15 9.4912270000E-01 2.3575530000E-01 2.7280740000E-01
H16 8.1008590000E-01 4.2879200000E-01 4.4031430000E-01
H17 5.0504120000E-01 9.1801960000E-02 4.6082060000E-01
H18 4.4289590000E-01 2.0980150000E-01 2.6473050000E-01
H19 2.9940070000E-01 4.0853230000E-01 4.3093230000E-01
H20 8.4868370000E-01 2.9324630000E-02 1.9137440000E-02
O1 5.2416490000E-01 1.7629870000E-01 9.6748860000E-01
O2 4.4850880000E-02 9.5113140000E-01 3.4900400000E-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
