#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001939.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_20001939
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                79.643893554298
_cell_angle_beta                 71.0095080227255
_cell_angle_gamma                80.2305575255689
_cell_formula_units_Z            1
_cell_length_a                   5.72221201857118
_cell_length_b                   8.05737826832601
_cell_length_c                   8.93641218597997
_cell_volume                     380.503
_journal_article_reference       014106
_cod_data_source_file            'data_0134.poscar.cif'
_tcod_computation_log_file
;cod-2103429       6.0137590E+00 4.7847000E+00 2.7565300E+00 4.8391200E-01 3.2404420E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.7141910000E+00  -1.1288890000E-01   2.8104750000E-01
  1.5069720000E+00   7.9063990000E+00   3.7314180000E-01
  2.5067880000E+00   7.5609440000E-01   8.5442260000E+00
C   H   O  
 18  32   6
Direct
  2.1772250000E-01   7.2995010000E-01   1.2348510000E-01
  7.8227750000E-01   2.7004990000E-01   8.7651490000E-01
  1.8231880000E-01   5.7426010000E-01   2.5474380000E-01
  8.1768120000E-01   4.2573990000E-01   7.4525620000E-01
  3.1329620000E-01   5.6721330000E-01   3.8110050000E-01
  6.8670380000E-01   4.3278670000E-01   6.1889950000E-01
  2.0463060000E-01   7.0248140000E-01   4.9692030000E-01
  7.9536940000E-01   2.9751860000E-01   5.0307970000E-01
  3.5177240000E-01   8.5626250000E-01   4.6134870000E-01
  6.4822760000E-01   1.4373750000E-01   5.3865130000E-01
  4.4720950000E-01   9.3616940000E-01   2.8656820000E-01
  5.5279050000E-01   6.3830600000E-02   7.1343180000E-01
  2.4847750000E-01   1.6657940000E-02   2.0592030000E-01
  7.5152250000E-01   9.8334210000E-01   7.9407970000E-01
  7.6925260000E-02   8.9746050000E-01   1.9059590000E-01
  9.2307470000E-01   1.0253950000E-01   8.0940410000E-01
  1.2605120000E-01   6.9913770000E-01   9.9132430000E-01
  8.7394880000E-01   3.0086230000E-01   8.6757250000E-03
  5.1326730000E-01   8.1577450000E-01   5.0576810000E-01
  4.8673270000E-01   1.8422550000E-01   4.9423190000E-01
  5.7582850000E-01   8.4154950000E-01   2.1661190000E-01
  4.2417150000E-01   1.5845050000E-01   7.8338810000E-01
  5.5794420000E-01   3.6350450000E-02   2.8097520000E-01
  4.4205580000E-01   9.6364960000E-01   7.1902480000E-01
  3.4492080000E-01   7.3947830000E-02   8.5298650000E-02
  6.5507920000E-01   9.2605210000E-01   9.1470130000E-01
  1.3302920000E-01   1.2118370000E-01   2.6811330000E-01
  8.6697080000E-01   8.7881630000E-01   7.3188670000E-01
  9.6920550000E-01   9.6679730000E-01   1.1347050000E-01
  3.0794450000E-02   3.3202730000E-02   8.8652950000E-01
  9.3782110000E-01   8.6510900000E-01   3.0483780000E-01
  6.2178860000E-02   1.3489100000E-01   6.9516220000E-01
  4.3808740000E-01   3.7395490000E-01   1.7616640000E-01
  5.6191260000E-01   6.2604510000E-01   8.2383360000E-01
  8.3965300000E-01   6.4090580000E-01   9.4930760000E-01
  1.6034700000E-01   3.5909420000E-01   5.0692380000E-02
  4.1618290000E-01   7.4090240000E-01   7.0654390000E-02
  5.8381710000E-01   2.5909760000E-01   9.2934560000E-01
  9.8221280000E-01   5.7326610000E-01   3.1233890000E-01
  1.7787240000E-02   4.2673390000E-01   6.8766110000E-01
  5.1277440000E-01   5.7284650000E-01   3.2121650000E-01
  4.8722560000E-01   4.2715350000E-01   6.7878350000E-01
  2.9658190000E-01   4.4021910000E-01   4.4958440000E-01
  7.0341810000E-01   5.5978090000E-01   5.5041560000E-01
  1.0037840000E-02   7.4528770000E-01   5.0311620000E-01
  9.8996220000E-01   2.5471230000E-01   4.9688380000E-01
  1.9838640000E-01   6.4310710000E-01   6.1747570000E-01
  8.0161360000E-01   3.5689290000E-01   3.8252430000E-01
  2.3623710000E-01   9.5392360000E-01   5.3348580000E-01
  7.6376290000E-01   4.6076410000E-02   4.6651420000E-01
  2.5577820000E-01   6.9955620000E-01   8.4985450000E-01
  7.4422180000E-01   3.0044380000E-01   1.5014550000E-01
  8.8670800000E-01   6.7083620000E-01   4.0709210000E-02
  1.1329200000E-01   3.2916380000E-01   9.5929080000E-01
  2.6341620000E-01   4.1778150000E-01   1.8032440000E-01
  7.3658380000E-01   5.8221850000E-01   8.1967560000E-01
;
_tcod_database_code              20001939
_tcod_initial_cell_param_db_code 2103429
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2103429.cif
_tcod_initial_coordinate_db_code 2103429
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2103429.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    4.7847
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.240442
_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 2.1772250000E-01 7.2995010000E-01 1.2348510000E-01
C2 7.8227750000E-01 2.7004990000E-01 8.7651490000E-01
C3 1.8231880000E-01 5.7426010000E-01 2.5474380000E-01
C4 8.1768120000E-01 4.2573990000E-01 7.4525620000E-01
C5 3.1329620000E-01 5.6721330000E-01 3.8110050000E-01
C6 6.8670380000E-01 4.3278670000E-01 6.1889950000E-01
C7 2.0463060000E-01 7.0248140000E-01 4.9692030000E-01
C8 7.9536940000E-01 2.9751860000E-01 5.0307970000E-01
C9 3.5177240000E-01 8.5626250000E-01 4.6134870000E-01
C10 6.4822760000E-01 1.4373750000E-01 5.3865130000E-01
C11 4.4720950000E-01 9.3616940000E-01 2.8656820000E-01
C12 5.5279050000E-01 6.3830600000E-02 7.1343180000E-01
C13 2.4847750000E-01 1.6657940000E-02 2.0592030000E-01
C14 7.5152250000E-01 9.8334210000E-01 7.9407970000E-01
C15 7.6925260000E-02 8.9746050000E-01 1.9059590000E-01
C16 9.2307470000E-01 1.0253950000E-01 8.0940410000E-01
C17 1.2605120000E-01 6.9913770000E-01 9.9132430000E-01
C18 8.7394880000E-01 3.0086230000E-01 8.6757250000E-03
H1 5.1326730000E-01 8.1577450000E-01 5.0576810000E-01
H2 4.8673270000E-01 1.8422550000E-01 4.9423190000E-01
H3 5.7582850000E-01 8.4154950000E-01 2.1661190000E-01
H4 4.2417150000E-01 1.5845050000E-01 7.8338810000E-01
H5 5.5794420000E-01 3.6350450000E-02 2.8097520000E-01
H6 4.4205580000E-01 9.6364960000E-01 7.1902480000E-01
H7 3.4492080000E-01 7.3947830000E-02 8.5298650000E-02
H8 6.5507920000E-01 9.2605210000E-01 9.1470130000E-01
H9 1.3302920000E-01 1.2118370000E-01 2.6811330000E-01
H10 8.6697080000E-01 8.7881630000E-01 7.3188670000E-01
H11 9.6920550000E-01 9.6679730000E-01 1.1347050000E-01
H12 3.0794450000E-02 3.3202730000E-02 8.8652950000E-01
H13 9.3782110000E-01 8.6510900000E-01 3.0483780000E-01
H14 6.2178860000E-02 1.3489100000E-01 6.9516220000E-01
H15 4.3808740000E-01 3.7395490000E-01 1.7616640000E-01
H16 5.6191260000E-01 6.2604510000E-01 8.2383360000E-01
H17 8.3965300000E-01 6.4090580000E-01 9.4930760000E-01
H18 1.6034700000E-01 3.5909420000E-01 5.0692380000E-02
H19 4.1618290000E-01 7.4090240000E-01 7.0654390000E-02
H20 5.8381710000E-01 2.5909760000E-01 9.2934560000E-01
H21 9.8221280000E-01 5.7326610000E-01 3.1233890000E-01
H22 1.7787240000E-02 4.2673390000E-01 6.8766110000E-01
H23 5.1277440000E-01 5.7284650000E-01 3.2121650000E-01
H24 4.8722560000E-01 4.2715350000E-01 6.7878350000E-01
H25 2.9658190000E-01 4.4021910000E-01 4.4958440000E-01
H26 7.0341810000E-01 5.5978090000E-01 5.5041560000E-01
H27 1.0037840000E-02 7.4528770000E-01 5.0311620000E-01
H28 9.8996220000E-01 2.5471230000E-01 4.9688380000E-01
H29 1.9838640000E-01 6.4310710000E-01 6.1747570000E-01
H30 8.0161360000E-01 3.5689290000E-01 3.8252430000E-01
H31 2.3623710000E-01 9.5392360000E-01 5.3348580000E-01
H32 7.6376290000E-01 4.6076410000E-02 4.6651420000E-01
O1 2.5577820000E-01 6.9955620000E-01 8.4985450000E-01
O2 7.4422180000E-01 3.0044380000E-01 1.5014550000E-01
O3 8.8670800000E-01 6.7083620000E-01 4.0709210000E-02
O4 1.1329200000E-01 3.2916380000E-01 9.5929080000E-01
O5 2.6341620000E-01 4.1778150000E-01 1.8032440000E-01
O6 7.3658380000E-01 5.8221850000E-01 8.1967560000E-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
