#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001814.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_20001814
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 H18 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                97.6469375500374
_cell_angle_beta                 99.8036650113137
_cell_angle_gamma                102.574659730327
_cell_formula_units_Z            1
_cell_length_a                   4.0739673208043
_cell_length_b                   4.3077322555424
_cell_length_c                   13.8954236837637
_cell_volume                     230.835
_journal_article_reference       014106
_cod_data_source_file            'data_0009.poscar.cif'
_tcod_computation_log_file
;cod-2105031       6.0043300E+00 2.8846000E+00 2.6428900E+00 3.2363300E-01 2.9665230E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.0657640000E+00  -2.2402540000E-01  -1.2878450000E-01
 -7.0954400000E-01   4.2471740000E+00  -1.2090290000E-01
 -2.0400260000E+00  -1.8284250000E+00   1.3622700000E+01
C   H   O  
 10  18   4
Direct
  3.7665770000E-01   1.0206120000E-01   9.8244490000E-01
  6.2334230000E-01   8.9793880000E-01   1.7555110000E-02
  5.1188310000E-02   2.2190590000E-01   8.3551390000E-01
  9.4881170000E-01   7.7809410000E-01   1.6448610000E-01
  1.8932690000E-01   3.7307360000E-01   7.5344420000E-01
  8.1067310000E-01   6.2692640000E-01   2.4655580000E-01
  2.1082890000E-01   1.3251460000E-01   6.6431230000E-01
  7.8917110000E-01   8.6748540000E-01   3.3568770000E-01
  3.2882380000E-01   3.0513540000E-01   5.8208350000E-01
  6.7117620000E-01   6.9486460000E-01   4.1791650000E-01
  1.0394890000E-02   4.0035200000E-01   8.9200150000E-01
  9.8960510000E-01   5.9964800000E-01   1.0799850000E-01
  8.1391860000E-01   3.3807670000E-02   8.0782770000E-01
  1.8608140000E-01   9.6619230000E-01   1.9217230000E-01
  1.5860200000E-02   5.2179640000E-01   7.2846020000E-01
  9.8413980000E-01   4.7820360000E-01   2.7153980000E-01
  4.3977980000E-01   5.4017730000E-01   7.8510510000E-01
  5.6022020000E-01   4.5982270000E-01   2.1489490000E-01
  9.5786700000E-01   9.6416040000E-01   6.3529340000E-01
  4.2132980000E-02   3.5839590000E-02   3.6470660000E-01
  3.8716390000E-01   9.8532030000E-01   6.8781210000E-01
  6.1283610000E-01   1.4679750000E-02   3.1218790000E-01
  1.5534170000E-01   4.5308170000E-01   5.5734390000E-01
  8.4465830000E-01   5.4691830000E-01   4.4265610000E-01
  3.3699070000E-01   1.3437630000E-01   5.1760710000E-01
  6.6300930000E-01   8.6562370000E-01   4.8239290000E-01
  5.8591360000E-01   4.6632150000E-01   6.0847450000E-01
  4.1408640000E-01   5.3367850000E-01   3.9152550000E-01
  2.7121580000E-01   2.7912010000E-01   3.9622210000E-02
  7.2878420000E-01   7.2087990000E-01   9.6037780000E-01
  3.0064770000E-01   5.3368020000E-02   8.8309870000E-01
  6.9935230000E-01   9.4663200000E-01   1.1690130000E-01
;
_tcod_database_code              20001814
_tcod_initial_cell_param_db_code 2105031
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2105031.cif
_tcod_initial_coordinate_db_code 2105031
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2105031.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.8846
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         2.966523
_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 3.7665770000E-01 1.0206120000E-01 9.8244490000E-01
C2 6.2334230000E-01 8.9793880000E-01 1.7555110000E-02
C3 5.1188310000E-02 2.2190590000E-01 8.3551390000E-01
C4 9.4881170000E-01 7.7809410000E-01 1.6448610000E-01
C5 1.8932690000E-01 3.7307360000E-01 7.5344420000E-01
C6 8.1067310000E-01 6.2692640000E-01 2.4655580000E-01
C7 2.1082890000E-01 1.3251460000E-01 6.6431230000E-01
C8 7.8917110000E-01 8.6748540000E-01 3.3568770000E-01
C9 3.2882380000E-01 3.0513540000E-01 5.8208350000E-01
C10 6.7117620000E-01 6.9486460000E-01 4.1791650000E-01
H1 1.0394890000E-02 4.0035200000E-01 8.9200150000E-01
H2 9.8960510000E-01 5.9964800000E-01 1.0799850000E-01
H3 8.1391860000E-01 3.3807670000E-02 8.0782770000E-01
H4 1.8608140000E-01 9.6619230000E-01 1.9217230000E-01
H5 1.5860200000E-02 5.2179640000E-01 7.2846020000E-01
H6 9.8413980000E-01 4.7820360000E-01 2.7153980000E-01
H7 4.3977980000E-01 5.4017730000E-01 7.8510510000E-01
H8 5.6022020000E-01 4.5982270000E-01 2.1489490000E-01
H9 9.5786700000E-01 9.6416040000E-01 6.3529340000E-01
H10 4.2132980000E-02 3.5839590000E-02 3.6470660000E-01
H11 3.8716390000E-01 9.8532030000E-01 6.8781210000E-01
H12 6.1283610000E-01 1.4679750000E-02 3.1218790000E-01
H13 1.5534170000E-01 4.5308170000E-01 5.5734390000E-01
H14 8.4465830000E-01 5.4691830000E-01 4.4265610000E-01
H15 3.3699070000E-01 1.3437630000E-01 5.1760710000E-01
H16 6.6300930000E-01 8.6562370000E-01 4.8239290000E-01
H17 5.8591360000E-01 4.6632150000E-01 6.0847450000E-01
H18 4.1408640000E-01 5.3367850000E-01 3.9152550000E-01
O1 2.7121580000E-01 2.7912010000E-01 3.9622210000E-02
O2 7.2878420000E-01 7.2087990000E-01 9.6037780000E-01
O3 3.0064770000E-01 5.3368020000E-02 8.8309870000E-01
O4 6.9935230000E-01 9.4663200000E-01 1.1690130000E-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
