#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001845.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_20001845
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            'C16 H24 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                 100.048057679717
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.35279165520423
_cell_length_b                   6.052082
_cell_length_c                   7.3415313163018
_cell_volume                     321.685
_journal_article_reference       014106
_cod_data_source_file            'data_0040.poscar.cif'
_tcod_computation_log_file
;cod-1516752       6.1656946E+00 3.0564000E+00 2.9281700E+00 6.7691400E-01 3.6050840E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  7.3475860000E+00   0.0000000000E+00   2.7663170000E-01
  0.0000000000E+00   6.0520820000E+00   0.0000000000E+00
 -1.5519720000E+00   0.0000000000E+00   7.1756160000E+00
C   H   O  
 16  24   4
Direct
  1.3878530000E-01   1.4614410000E-01   8.0250160000E-01
  8.6121470000E-01   6.4614410000E-01   1.9749840000E-01
  1.6590860000E-02   2.8823150000E-01   7.0512460000E-01
  9.8340910000E-01   7.8823150000E-01   2.9487540000E-01
  8.1598330000E-01   2.4041190000E-01   6.4428170000E-01
  1.8401670000E-01   7.4041190000E-01   3.5571830000E-01
  7.4973060000E-01   2.8376020000E-02   7.3022380000E-01
  2.5026940000E-01   5.2837600000E-01   2.6977620000E-01
  8.9745190000E-01   8.4650390000E-01   7.4648090000E-01
  1.0254810000E-01   3.4650390000E-01   2.5351910000E-01
  8.4734390000E-02   9.1682200000E-01   8.5614000000E-01
  9.1526560000E-01   4.1682200000E-01   1.4386000000E-01
  3.2265830000E-01   2.2872400000E-01   8.7604420000E-01
  6.7734170000E-01   7.2872400000E-01   1.2395580000E-01
  5.6917750000E-01   9.4349800000E-01   6.1575420000E-01
  4.3082250000E-01   4.4349800000E-01   3.8424580000E-01
  6.6121880000E-02   4.5122400000E-01   6.7639680000E-01
  9.3387810000E-01   9.5122400000E-01   3.2360320000E-01
  7.8860920000E-01   2.3011790000E-01   4.9222750000E-01
  2.1139080000E-01   7.3011790000E-01   5.0777250000E-01
  7.3533650000E-01   3.8384930000E-01   6.7617600000E-01
  2.6466350000E-01   8.8384930000E-01   3.2382400000E-01
  7.2660300000E-01   6.7930510000E-02   8.6997580000E-01
  2.7339700000E-01   5.6793050000E-01   1.3002420000E-01
  8.4861710000E-01   7.0017250000E-01   8.1053140000E-01
  1.5138290000E-01   2.0017250000E-01   1.8946860000E-01
  9.1693930000E-01   7.9760940000E-01   6.0749340000E-01
  8.3060670000E-02   2.9760940000E-01   3.9250660000E-01
  7.9984830000E-02   9.1534410000E-01   4.5123450000E-03
  9.2001520000E-01   4.1534410000E-01   9.9548770000E-01
  3.6236960000E-01   3.8644890000E-01   8.2018560000E-01
  6.3763040000E-01   8.8644890000E-01   1.7981440000E-01
  5.8756150000E-01   9.1336930000E-01   4.7289940000E-01
  4.1243850000E-01   4.1336930000E-01   5.2710060000E-01
  4.5667710000E-01   6.2258740000E-02   6.1044540000E-01
  5.4332290000E-01   5.6225870000E-01   3.8955460000E-01
  5.2596300000E-01   7.8969510000E-01   6.7293880000E-01
  4.7403700000E-01   2.8969510000E-01   3.2706120000E-01
  3.3756880000E-01   7.7004810000E-01   9.0125150000E-01
  6.6243120000E-01   2.7004810000E-01   9.8748540000E-02
  4.3122230000E-01   1.3379470000E-01   1.1970730000E-03
  5.6877770000E-01   6.3379470000E-01   9.9880290000E-01
  2.1759040000E-01   7.5172600000E-01   8.1881830000E-01
  7.8240960000E-01   2.5172600000E-01   1.8118170000E-01
;
_tcod_database_code              20001845
_tcod_initial_cell_param_db_code 1516752
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/1516752.cif
_tcod_initial_coordinate_db_code 1516752
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/1516752.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.0564
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.605084
_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 1.3878530000E-01 1.4614410000E-01 8.0250160000E-01
C2 8.6121470000E-01 6.4614410000E-01 1.9749840000E-01
C3 1.6590860000E-02 2.8823150000E-01 7.0512460000E-01
C4 9.8340910000E-01 7.8823150000E-01 2.9487540000E-01
C5 8.1598330000E-01 2.4041190000E-01 6.4428170000E-01
C6 1.8401670000E-01 7.4041190000E-01 3.5571830000E-01
C7 7.4973060000E-01 2.8376020000E-02 7.3022380000E-01
C8 2.5026940000E-01 5.2837600000E-01 2.6977620000E-01
C9 8.9745190000E-01 8.4650390000E-01 7.4648090000E-01
C10 1.0254810000E-01 3.4650390000E-01 2.5351910000E-01
C11 8.4734390000E-02 9.1682200000E-01 8.5614000000E-01
C12 9.1526560000E-01 4.1682200000E-01 1.4386000000E-01
C13 3.2265830000E-01 2.2872400000E-01 8.7604420000E-01
C14 6.7734170000E-01 7.2872400000E-01 1.2395580000E-01
C15 5.6917750000E-01 9.4349800000E-01 6.1575420000E-01
C16 4.3082250000E-01 4.4349800000E-01 3.8424580000E-01
H1 6.6121880000E-02 4.5122400000E-01 6.7639680000E-01
H2 9.3387810000E-01 9.5122400000E-01 3.2360320000E-01
H3 7.8860920000E-01 2.3011790000E-01 4.9222750000E-01
H4 2.1139080000E-01 7.3011790000E-01 5.0777250000E-01
H5 7.3533650000E-01 3.8384930000E-01 6.7617600000E-01
H6 2.6466350000E-01 8.8384930000E-01 3.2382400000E-01
H7 7.2660300000E-01 6.7930510000E-02 8.6997580000E-01
H8 2.7339700000E-01 5.6793050000E-01 1.3002420000E-01
H9 8.4861710000E-01 7.0017250000E-01 8.1053140000E-01
H10 1.5138290000E-01 2.0017250000E-01 1.8946860000E-01
H11 9.1693930000E-01 7.9760940000E-01 6.0749340000E-01
H12 8.3060670000E-02 2.9760940000E-01 3.9250660000E-01
H13 7.9984830000E-02 9.1534410000E-01 4.5123450000E-03
H14 9.2001520000E-01 4.1534410000E-01 9.9548770000E-01
H15 3.6236960000E-01 3.8644890000E-01 8.2018560000E-01
H16 6.3763040000E-01 8.8644890000E-01 1.7981440000E-01
H17 5.8756150000E-01 9.1336930000E-01 4.7289940000E-01
H18 4.1243850000E-01 4.1336930000E-01 5.2710060000E-01
H19 4.5667710000E-01 6.2258740000E-02 6.1044540000E-01
H20 5.4332290000E-01 5.6225870000E-01 3.8955460000E-01
H21 5.2596300000E-01 7.8969510000E-01 6.7293880000E-01
H22 4.7403700000E-01 2.8969510000E-01 3.2706120000E-01
H23 3.3756880000E-01 7.7004810000E-01 9.0125150000E-01
H24 6.6243120000E-01 2.7004810000E-01 9.8748540000E-02
O1 4.3122230000E-01 1.3379470000E-01 1.1970730000E-03
O2 5.6877770000E-01 6.3379470000E-01 9.9880290000E-01
O3 2.1759040000E-01 7.5172600000E-01 8.1881830000E-01
O4 7.8240960000E-01 2.5172600000E-01 1.8118170000E-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
