#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001922.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_20001922
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            'C18 H32 O6'
_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                 99.2291091479532
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.47265744631709
_cell_length_b                   11.15787
_cell_length_c                   8.14896274885565
_cell_volume                     401.412
_journal_article_reference       014106
_cod_data_source_file            'data_0117.poscar.cif'
_tcod_computation_log_file
;cod-4026008       6.0056161E+00 4.4518000E+00 2.6286600E+00 4.7525200E-01 3.1039120E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.4717560000E+00   0.0000000000E+00   8.9793700000E-02
  0.0000000000E+00   1.1157870000E+01   0.0000000000E+00
 -1.4681710000E+00   0.0000000000E+00   8.0156140000E+00
C   H   O  
 18  32   6
Direct
  1.8206110000E-01   4.6208410000E-01   7.0248410000E-01
  8.1793890000E-01   9.6208410000E-01   2.9751590000E-01
  1.0677100000E-01   3.2924900000E-01   6.6539250000E-01
  8.9322900000E-01   8.2924900000E-01   3.3460750000E-01
  9.4787940000E-01   3.1418320000E-01   4.8025370000E-01
  5.2120570000E-02   8.1418320000E-01   5.1974630000E-01
  9.6690680000E-01   4.3133560000E-01   3.8115770000E-01
  3.3093180000E-02   9.3133560000E-01   6.1884230000E-01
  8.0890010000E-01   5.2486600000E-01   4.6953970000E-01
  1.9109990000E-01   2.4866020000E-02   5.3046030000E-01
  2.7010180000E-01   4.9629710000E-01   8.8356690000E-01
  7.2989820000E-01   9.9629710000E-01   1.1643310000E-01
  4.0250420000E-01   6.2295780000E-01   9.0870780000E-01
  5.9749580000E-01   1.2295780000E-01   9.1292180000E-02
  9.4001990000E-01   2.6845860000E-01   7.9389530000E-01
  5.9980060000E-02   7.6845860000E-01   2.0610470000E-01
  8.2848930000E-01   4.2115350000E-01   1.9877800000E-01
  1.7151070000E-01   9.2115350000E-01   8.0122200000E-01
  4.6555230000E-01   6.4276130000E-01   4.1094870000E-02
  5.3444770000E-01   1.4276130000E-01   9.5890510000E-01
  7.3631360000E-01   3.1711770000E-01   8.1225960000E-01
  2.6368640000E-01   8.1711770000E-01   1.8774040000E-01
  8.8458000000E-02   2.6270360000E-01   9.1403810000E-01
  9.1154210000E-01   7.6270360000E-01   8.5961910000E-02
  8.7234710000E-01   1.7717030000E-01   7.5639030000E-01
  1.2765290000E-01   6.7717030000E-01   2.4360970000E-01
  8.2894510000E-01   5.0834160000E-01   1.3849900000E-01
  1.7105490000E-01   8.3416410000E-03   8.6150100000E-01
  5.9577420000E-01   3.8889810000E-01   1.8590370000E-01
  4.0422580000E-01   8.8889810000E-01   8.1409630000E-01
  9.6140100000E-01   3.5851780000E-01   1.3695940000E-01
  3.8599030000E-02   8.5851780000E-01   8.6304060000E-01
  5.8693810000E-01   2.0807990000E-01   4.9980570000E-01
  4.1306190000E-01   7.0807990000E-01   5.0019430000E-01
  3.6148140000E-01   4.9000870000E-01   6.3498140000E-01
  6.3851860000E-01   9.9000870000E-01   3.6501860000E-01
  3.2577800000E-01   2.8563140000E-01   6.7333100000E-01
  6.7422200000E-01   7.8563140000E-01   3.2666900000E-01
  5.7604440000E-02   2.4325860000E-01   4.1991050000E-01
  9.4239560000E-01   7.4325860000E-01   5.8008950000E-01
  2.0570890000E-01   4.5507950000E-01   3.9063240000E-01
  7.9429110000E-01   9.5507950000E-01   6.0936760000E-01
  4.3556340000E-01   4.2990400000E-01   9.3901880000E-01
  5.6443660000E-01   9.2990400000E-01   6.0981160000E-02
  7.3261440000E-02   4.8743950000E-01   9.4610200000E-01
  9.2673850000E-01   9.8743950000E-01   5.3897940000E-02
  2.3530330000E-01   6.8886850000E-01   8.5510930000E-01
  7.6469670000E-01   1.8886850000E-01   1.4489070000E-01
  6.0255660000E-01   6.3331150000E-01   8.4802800000E-01
  3.9744340000E-01   1.3331150000E-01   1.5197200000E-01
  6.2553780000E-01   2.8981690000E-01   4.6328840000E-01
  3.7446220000E-01   7.8981690000E-01   5.3671160000E-01
  5.8704540000E-01   5.8377920000E-01   4.0429460000E-01
  4.1295460000E-01   8.3779230000E-02   5.9570540000E-01
  9.1079310000E-01   5.3842690000E-01   6.3430620000E-01
  8.9206950000E-02   3.8426890000E-02   3.6569380000E-01
;
_tcod_database_code              20001922
_tcod_initial_cell_param_db_code 4026008
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4026008.cif
_tcod_initial_coordinate_db_code 4026008
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4026008.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    4.4518
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.103912
_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 1.8206110000E-01 4.6208410000E-01 7.0248410000E-01
C2 8.1793890000E-01 9.6208410000E-01 2.9751590000E-01
C3 1.0677100000E-01 3.2924900000E-01 6.6539250000E-01
C4 8.9322900000E-01 8.2924900000E-01 3.3460750000E-01
C5 9.4787940000E-01 3.1418320000E-01 4.8025370000E-01
C6 5.2120570000E-02 8.1418320000E-01 5.1974630000E-01
C7 9.6690680000E-01 4.3133560000E-01 3.8115770000E-01
C8 3.3093180000E-02 9.3133560000E-01 6.1884230000E-01
C9 8.0890010000E-01 5.2486600000E-01 4.6953970000E-01
C10 1.9109990000E-01 2.4866020000E-02 5.3046030000E-01
C11 2.7010180000E-01 4.9629710000E-01 8.8356690000E-01
C12 7.2989820000E-01 9.9629710000E-01 1.1643310000E-01
C13 4.0250420000E-01 6.2295780000E-01 9.0870780000E-01
C14 5.9749580000E-01 1.2295780000E-01 9.1292180000E-02
C15 9.4001990000E-01 2.6845860000E-01 7.9389530000E-01
C16 5.9980060000E-02 7.6845860000E-01 2.0610470000E-01
C17 8.2848930000E-01 4.2115350000E-01 1.9877800000E-01
C18 1.7151070000E-01 9.2115350000E-01 8.0122200000E-01
H1 4.6555230000E-01 6.4276130000E-01 4.1094870000E-02
H2 5.3444770000E-01 1.4276130000E-01 9.5890510000E-01
H3 7.3631360000E-01 3.1711770000E-01 8.1225960000E-01
H4 2.6368640000E-01 8.1711770000E-01 1.8774040000E-01
H5 8.8458000000E-02 2.6270360000E-01 9.1403810000E-01
H6 9.1154210000E-01 7.6270360000E-01 8.5961910000E-02
H7 8.7234710000E-01 1.7717030000E-01 7.5639030000E-01
H8 1.2765290000E-01 6.7717030000E-01 2.4360970000E-01
H9 8.2894510000E-01 5.0834160000E-01 1.3849900000E-01
H10 1.7105490000E-01 8.3416410000E-03 8.6150100000E-01
H11 5.9577420000E-01 3.8889810000E-01 1.8590370000E-01
H12 4.0422580000E-01 8.8889810000E-01 8.1409630000E-01
H13 9.6140100000E-01 3.5851780000E-01 1.3695940000E-01
H14 3.8599030000E-02 8.5851780000E-01 8.6304060000E-01
H15 5.8693810000E-01 2.0807990000E-01 4.9980570000E-01
H16 4.1306190000E-01 7.0807990000E-01 5.0019430000E-01
H17 3.6148140000E-01 4.9000870000E-01 6.3498140000E-01
H18 6.3851860000E-01 9.9000870000E-01 3.6501860000E-01
H19 3.2577800000E-01 2.8563140000E-01 6.7333100000E-01
H20 6.7422200000E-01 7.8563140000E-01 3.2666900000E-01
H21 5.7604440000E-02 2.4325860000E-01 4.1991050000E-01
H22 9.4239560000E-01 7.4325860000E-01 5.8008950000E-01
H23 2.0570890000E-01 4.5507950000E-01 3.9063240000E-01
H24 7.9429110000E-01 9.5507950000E-01 6.0936760000E-01
H25 4.3556340000E-01 4.2990400000E-01 9.3901880000E-01
H26 5.6443660000E-01 9.2990400000E-01 6.0981160000E-02
H27 7.3261440000E-02 4.8743950000E-01 9.4610200000E-01
H28 9.2673850000E-01 9.8743950000E-01 5.3897940000E-02
H29 2.3530330000E-01 6.8886850000E-01 8.5510930000E-01
H30 7.6469670000E-01 1.8886850000E-01 1.4489070000E-01
H31 6.0255660000E-01 6.3331150000E-01 8.4802800000E-01
H32 3.9744340000E-01 1.3331150000E-01 1.5197200000E-01
O1 6.2553780000E-01 2.8981690000E-01 4.6328840000E-01
O2 3.7446220000E-01 7.8981690000E-01 5.3671160000E-01
O3 5.8704540000E-01 5.8377920000E-01 4.0429460000E-01
O4 4.1295460000E-01 8.3779230000E-02 5.9570540000E-01
O5 9.1079310000E-01 5.3842690000E-01 6.3430620000E-01
O6 8.9206950000E-02 3.8426890000E-02 3.6569380000E-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
