#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001808.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_20001808
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 H36 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                 91.9166406091059
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.13131584832779
_cell_length_b                   9.277559
_cell_length_c                   8.86527128326133
_cell_volume                     421.805
_journal_article_reference       014106
_cod_data_source_file            'data_0003.poscar.cif'
_tcod_computation_log_file
;cod-4108581       5.9708424E+00 3.5973000E+00 2.6910100E+00 4.1510600E-01 3.1061160E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.1311320000E+00   0.0000000000E+00  -4.3436550000E-02
  0.0000000000E+00   9.2775590000E+00   0.0000000000E+00
 -2.2148990000E-01   0.0000000000E+00   8.8625040000E+00
C   H   O  
 20  36   4
Direct
  7.6115130000E-01   3.4713610000E-01   7.3846630000E-01
  2.3884870000E-01   8.4713610000E-01   2.6153370000E-01
  6.0258050000E-01   4.8258480000E-01   7.4679270000E-01
  3.9741950000E-01   9.8258480000E-01   2.5320730000E-01
  7.3885320000E-01   6.2805830000E-01   7.5464720000E-01
  2.6114680000E-01   1.2805830000E-01   2.4535280000E-01
  6.7893400000E-01   7.1130670000E-01   6.0469710000E-01
  3.2106600000E-01   2.1130670000E-01   3.9530290000E-01
  6.6634500000E-01   7.1508610000E-01   8.9828810000E-01
  3.3365500000E-01   2.1508610000E-01   1.0171190000E-01
  7.8990490000E-01   8.6562520000E-01   8.9563470000E-01
  2.1009510000E-01   3.6562520000E-01   1.0436530000E-01
  8.0461550000E-01   8.6141230000E-01   6.1247840000E-01
  1.9538450000E-01   3.6141230000E-01   3.8752160000E-01
  7.2034510000E-01   9.4749770000E-01   7.4985760000E-01
  2.7965490000E-01   4.4749770000E-01   2.5014240000E-01
  7.8340750000E-01   6.2721400000E-01   4.7074710000E-01
  2.1659250000E-01   1.2721400000E-01   5.2925290000E-01
  7.5658540000E-01   6.3417400000E-01   4.1065750000E-02
  2.4341460000E-01   1.3417400000E-01   9.5893430000E-01
  9.5432350000E-01   3.6596050000E-01   6.9543680000E-01
  4.5676500000E-02   8.6596050000E-01   3.0456320000E-01
  6.5546340000E-01   2.6542510000E-01   6.7243750000E-01
  3.4453660000E-01   7.6542510000E-01   3.2756250000E-01
  7.8443860000E-01   3.0618780000E-01   8.5455690000E-01
  2.1556140000E-01   8.0618780000E-01   1.4544310000E-01
  9.4932890000E-01   6.0918030000E-01   7.6164310000E-01
  5.0671130000E-02   1.0918030000E-01   2.3835690000E-01
  3.0153610000E-01   6.5090160000E-01   8.5686730000E-01
  6.9846390000E-01   1.5090160000E-01   1.4313270000E-01
  4.6585440000E-01   7.2303740000E-01   5.9161430000E-01
  5.3414560000E-01   2.2303740000E-01   4.0838570000E-01
  1.3925670000E-03   8.5364960000E-01   9.0736800000E-01
  9.9860740000E-01   3.5364960000E-01   9.2632030000E-02
  7.2633700000E-01   9.2423590000E-01   9.9491840000E-01
  2.7366300000E-01   4.2423590000E-01   5.0816320000E-03
  1.7827970000E-02   8.4761440000E-01   6.1809320000E-01
  9.8217200000E-01   3.4761440000E-01   3.8190680000E-01
  7.5676310000E-01   9.1913760000E-01   5.0758500000E-01
  2.4323690000E-01   4.1913760000E-01   4.9241500000E-01
  8.1442410000E-01   5.3138830000E-02   7.5188170000E-01
  1.8557590000E-01   5.5313880000E-01   2.4811830000E-01
  5.1000050000E-01   9.6576110000E-01   7.4202180000E-01
  4.8999950000E-01   4.6576110000E-01   2.5797820000E-01
  6.9895970000E-01   5.1936800000E-01   4.6023840000E-01
  3.0104030000E-01   1.9368000000E-02   5.3976160000E-01
  9.9511890000E-01   6.1542470000E-01   4.8462810000E-01
  4.8810940000E-03   1.1542470000E-01   5.1537190000E-01
  7.4281850000E-01   6.8456530000E-01   3.6515570000E-01
  2.5718150000E-01   1.8456530000E-01   6.3484430000E-01
  6.7179600000E-01   5.2642100000E-01   4.6522460000E-02
  3.2820400000E-01   2.6421000000E-02   9.5347760000E-01
  6.9997290000E-01   6.9535870000E-01   1.3980450000E-01
  3.0002710000E-01   1.9535870000E-01   8.6019550000E-01
  9.6867630000E-01   6.2354510000E-01   4.4564470000E-02
  3.1323710000E-02   1.2354510000E-01   9.5543550000E-01
  3.5999800000E-01   4.7646760000E-01   7.4828430000E-01
  6.4000200000E-01   9.7646760000E-01   2.5171570000E-01
  3.8235940000E-01   7.3782440000E-01   9.0062980000E-01
  6.1764060000E-01   2.3782440000E-01   9.9370230000E-02
;
_tcod_database_code              20001808
_tcod_initial_cell_param_db_code 4108581
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4108581.cif
_tcod_initial_coordinate_db_code 4108581
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4108581.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.5973
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.106116
_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 7.6115130000E-01 3.4713610000E-01 7.3846630000E-01
C2 2.3884870000E-01 8.4713610000E-01 2.6153370000E-01
C3 6.0258050000E-01 4.8258480000E-01 7.4679270000E-01
C4 3.9741950000E-01 9.8258480000E-01 2.5320730000E-01
C5 7.3885320000E-01 6.2805830000E-01 7.5464720000E-01
C6 2.6114680000E-01 1.2805830000E-01 2.4535280000E-01
C7 6.7893400000E-01 7.1130670000E-01 6.0469710000E-01
C8 3.2106600000E-01 2.1130670000E-01 3.9530290000E-01
C9 6.6634500000E-01 7.1508610000E-01 8.9828810000E-01
C10 3.3365500000E-01 2.1508610000E-01 1.0171190000E-01
C11 7.8990490000E-01 8.6562520000E-01 8.9563470000E-01
C12 2.1009510000E-01 3.6562520000E-01 1.0436530000E-01
C13 8.0461550000E-01 8.6141230000E-01 6.1247840000E-01
C14 1.9538450000E-01 3.6141230000E-01 3.8752160000E-01
C15 7.2034510000E-01 9.4749770000E-01 7.4985760000E-01
C16 2.7965490000E-01 4.4749770000E-01 2.5014240000E-01
C17 7.8340750000E-01 6.2721400000E-01 4.7074710000E-01
C18 2.1659250000E-01 1.2721400000E-01 5.2925290000E-01
C19 7.5658540000E-01 6.3417400000E-01 4.1065750000E-02
C20 2.4341460000E-01 1.3417400000E-01 9.5893430000E-01
H1 9.5432350000E-01 3.6596050000E-01 6.9543680000E-01
H2 4.5676500000E-02 8.6596050000E-01 3.0456320000E-01
H3 6.5546340000E-01 2.6542510000E-01 6.7243750000E-01
H4 3.4453660000E-01 7.6542510000E-01 3.2756250000E-01
H5 7.8443860000E-01 3.0618780000E-01 8.5455690000E-01
H6 2.1556140000E-01 8.0618780000E-01 1.4544310000E-01
H7 9.4932890000E-01 6.0918030000E-01 7.6164310000E-01
H8 5.0671130000E-02 1.0918030000E-01 2.3835690000E-01
H9 3.0153610000E-01 6.5090160000E-01 8.5686730000E-01
H10 6.9846390000E-01 1.5090160000E-01 1.4313270000E-01
H11 4.6585440000E-01 7.2303740000E-01 5.9161430000E-01
H12 5.3414560000E-01 2.2303740000E-01 4.0838570000E-01
H13 1.3925670000E-03 8.5364960000E-01 9.0736800000E-01
H14 9.9860740000E-01 3.5364960000E-01 9.2632030000E-02
H15 7.2633700000E-01 9.2423590000E-01 9.9491840000E-01
H16 2.7366300000E-01 4.2423590000E-01 5.0816320000E-03
H17 1.7827970000E-02 8.4761440000E-01 6.1809320000E-01
H18 9.8217200000E-01 3.4761440000E-01 3.8190680000E-01
H19 7.5676310000E-01 9.1913760000E-01 5.0758500000E-01
H20 2.4323690000E-01 4.1913760000E-01 4.9241500000E-01
H21 8.1442410000E-01 5.3138830000E-02 7.5188170000E-01
H22 1.8557590000E-01 5.5313880000E-01 2.4811830000E-01
H23 5.1000050000E-01 9.6576110000E-01 7.4202180000E-01
H24 4.8999950000E-01 4.6576110000E-01 2.5797820000E-01
H25 6.9895970000E-01 5.1936800000E-01 4.6023840000E-01
H26 3.0104030000E-01 1.9368000000E-02 5.3976160000E-01
H27 9.9511890000E-01 6.1542470000E-01 4.8462810000E-01
H28 4.8810940000E-03 1.1542470000E-01 5.1537190000E-01
H29 7.4281850000E-01 6.8456530000E-01 3.6515570000E-01
H30 2.5718150000E-01 1.8456530000E-01 6.3484430000E-01
H31 6.7179600000E-01 5.2642100000E-01 4.6522460000E-02
H32 3.2820400000E-01 2.6421000000E-02 9.5347760000E-01
H33 6.9997290000E-01 6.9535870000E-01 1.3980450000E-01
H34 3.0002710000E-01 1.9535870000E-01 8.6019550000E-01
H35 9.6867630000E-01 6.2354510000E-01 4.4564470000E-02
H36 3.1323710000E-02 1.2354510000E-01 9.5543550000E-01
O1 3.5999800000E-01 4.7646760000E-01 7.4828430000E-01
O2 6.4000200000E-01 9.7646760000E-01 2.5171570000E-01
O3 3.8235940000E-01 7.3782440000E-01 9.0062980000E-01
O4 6.1764060000E-01 2.3782440000E-01 9.9370230000E-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
