#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001824.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_20001824
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            'C20 H20 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                66.0776011521593
_cell_angle_beta                 78.2073613736494
_cell_angle_gamma                71.1338115798326
_cell_formula_units_Z            1
_cell_length_a                   6.71819767288952
_cell_length_b                   6.98045296342699
_cell_length_c                   9.07028811387191
_cell_volume                     366.610
_journal_article_reference       014106
_cod_data_source_file            'data_0019.poscar.cif'
_tcod_computation_log_file
;cod-2202631       6.6720965E+00 3.3044000E+00 3.0138700E+00 3.3904300E-01 3.3529130E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.7144680000E+00  -5.5138160000E-02   2.1693140000E-01
  2.3085940000E+00   6.5865200000E+00   1.2194920000E-01
  1.6113550000E+00   3.1787550000E+00   8.3408140000E+00
C   H   O  
 20  20   4
Direct
  4.4697210000E-01   4.6659840000E-01   4.6467680000E-01
  5.5302790000E-01   5.3340160000E-01   5.3532320000E-01
  4.0096540000E-01   5.7638540000E-01   2.8993290000E-01
  5.9903460000E-01   4.2361460000E-01   7.1006710000E-01
  1.6370140000E-01   6.7286580000E-01   2.7866370000E-01
  8.3629860000E-01   3.2713420000E-01   7.2133630000E-01
  9.1434860000E-01   7.7616690000E-01   8.6399720000E-02
  8.5651400000E-02   2.2383310000E-01   9.1360030000E-01
  8.8454530000E-01   7.8554690000E-01   9.2575860000E-01
  1.1545470000E-01   2.1445310000E-01   7.4241380000E-02
  6.7933070000E-01   8.4450610000E-01   8.8004640000E-01
  3.2066930000E-01   1.5549390000E-01   1.1995360000E-01
  6.4822600000E-01   8.7406020000E-01   7.2384670000E-01
  3.5177400000E-01   1.2593980000E-01   2.7615330000E-01
  8.2182030000E-01   8.3873430000E-01   6.1431420000E-01
  1.7817970000E-01   1.6126570000E-01   3.8568580000E-01
  2.6823680000E-02   7.6941500000E-01   6.6203730000E-01
  9.7317630000E-01   2.3058500000E-01   3.3796270000E-01
  5.9102850000E-02   7.4433210000E-01   8.1626530000E-01
  9.4089710000E-01   2.5566790000E-01   1.8373470000E-01
  3.8181040000E-01   3.2971720000E-01   5.3816490000E-01
  6.1818960000E-01   6.7028280000E-01   4.6183510000E-01
  4.5438460000E-01   4.5878720000E-01   2.2929660000E-01
  5.4561540000E-01   5.4121280000E-01   7.7070340000E-01
  4.8344910000E-01   7.0243050000E-01   2.2695670000E-01
  5.1655090000E-01   2.9756950000E-01   7.7304330000E-01
  7.3802050000E-02   5.6255580000E-01   3.6538370000E-01
  9.2619790000E-01   4.3744420000E-01   6.3461630000E-01
  1.0719130000E-01   8.2753910000E-01   2.9629040000E-01
  8.9280870000E-01   1.7246090000E-01   7.0370960000E-01
  5.4429620000E-01   8.7119540000E-01   9.6430130000E-01
  4.5570380000E-01   1.2880460000E-01   3.5698720000E-02
  4.8857260000E-01   9.2645040000E-01   6.8899370000E-01
  5.1142740000E-01   7.3549590000E-02   3.1100630000E-01
  7.9882980000E-01   8.6379910000E-01   4.9214350000E-01
  2.0117020000E-01   1.3620090000E-01   5.0785650000E-01
  1.6164690000E-01   7.3782320000E-01   5.7864200000E-01
  8.3835310000E-01   2.6217680000E-01   4.2135800000E-01
  2.1744280000E-01   6.9650220000E-01   8.5203130000E-01
  7.8255720000E-01   3.0349780000E-01   1.4796870000E-01
  1.2215610000E-01   7.0835700000E-01   1.1492110000E-01
  8.7784390000E-01   2.9164300000E-01   8.8507890000E-01
  7.7143540000E-01   8.2570390000E-01   1.8458390000E-01
  2.2856460000E-01   1.7429610000E-01   8.1541610000E-01
;
_tcod_database_code              20001824
_tcod_initial_cell_param_db_code 2202631
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2202631.cif
_tcod_initial_coordinate_db_code 2202631
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2202631.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.3044
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.352913
_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 4.4697210000E-01 4.6659840000E-01 4.6467680000E-01
C2 5.5302790000E-01 5.3340160000E-01 5.3532320000E-01
C3 4.0096540000E-01 5.7638540000E-01 2.8993290000E-01
C4 5.9903460000E-01 4.2361460000E-01 7.1006710000E-01
C5 1.6370140000E-01 6.7286580000E-01 2.7866370000E-01
C6 8.3629860000E-01 3.2713420000E-01 7.2133630000E-01
C7 9.1434860000E-01 7.7616690000E-01 8.6399720000E-02
C8 8.5651400000E-02 2.2383310000E-01 9.1360030000E-01
C9 8.8454530000E-01 7.8554690000E-01 9.2575860000E-01
C10 1.1545470000E-01 2.1445310000E-01 7.4241380000E-02
C11 6.7933070000E-01 8.4450610000E-01 8.8004640000E-01
C12 3.2066930000E-01 1.5549390000E-01 1.1995360000E-01
C13 6.4822600000E-01 8.7406020000E-01 7.2384670000E-01
C14 3.5177400000E-01 1.2593980000E-01 2.7615330000E-01
C15 8.2182030000E-01 8.3873430000E-01 6.1431420000E-01
C16 1.7817970000E-01 1.6126570000E-01 3.8568580000E-01
C17 2.6823680000E-02 7.6941500000E-01 6.6203730000E-01
C18 9.7317630000E-01 2.3058500000E-01 3.3796270000E-01
C19 5.9102850000E-02 7.4433210000E-01 8.1626530000E-01
C20 9.4089710000E-01 2.5566790000E-01 1.8373470000E-01
H1 3.8181040000E-01 3.2971720000E-01 5.3816490000E-01
H2 6.1818960000E-01 6.7028280000E-01 4.6183510000E-01
H3 4.5438460000E-01 4.5878720000E-01 2.2929660000E-01
H4 5.4561540000E-01 5.4121280000E-01 7.7070340000E-01
H5 4.8344910000E-01 7.0243050000E-01 2.2695670000E-01
H6 5.1655090000E-01 2.9756950000E-01 7.7304330000E-01
H7 7.3802050000E-02 5.6255580000E-01 3.6538370000E-01
H8 9.2619790000E-01 4.3744420000E-01 6.3461630000E-01
H9 1.0719130000E-01 8.2753910000E-01 2.9629040000E-01
H10 8.9280870000E-01 1.7246090000E-01 7.0370960000E-01
H11 5.4429620000E-01 8.7119540000E-01 9.6430130000E-01
H12 4.5570380000E-01 1.2880460000E-01 3.5698720000E-02
H13 4.8857260000E-01 9.2645040000E-01 6.8899370000E-01
H14 5.1142740000E-01 7.3549590000E-02 3.1100630000E-01
H15 7.9882980000E-01 8.6379910000E-01 4.9214350000E-01
H16 2.0117020000E-01 1.3620090000E-01 5.0785650000E-01
H17 1.6164690000E-01 7.3782320000E-01 5.7864200000E-01
H18 8.3835310000E-01 2.6217680000E-01 4.2135800000E-01
H19 2.1744280000E-01 6.9650220000E-01 8.5203130000E-01
H20 7.8255720000E-01 3.0349780000E-01 1.4796870000E-01
O1 1.2215610000E-01 7.0835700000E-01 1.1492110000E-01
O2 8.7784390000E-01 2.9164300000E-01 8.8507890000E-01
O3 7.7143540000E-01 8.2570390000E-01 1.8458390000E-01
O4 2.2856460000E-01 1.7429610000E-01 8.1541610000E-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
