#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001833.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_20001833
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 H32 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                81.9735327612932
_cell_angle_beta                 76.2923296396769
_cell_angle_gamma                83.5868040954066
_cell_formula_units_Z            1
_cell_length_a                   4.89692801121455
_cell_length_b                   4.75877640090496
_cell_length_c                   15.8932664897882
_cell_volume                     355.101
_journal_article_reference       014106
_cod_data_source_file            'data_0028.poscar.cif'
_tcod_computation_log_file
;cod-7218411       5.8528694E+00 5.6077000E+00 2.6638200E+00 4.0892600E-01 3.0727460E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.8876410000E+00  -1.9065370000E-01   2.3349640000E-01
  7.0153360000E-01   4.6973200000E+00   2.9830900000E-01
  3.0605700000E+00   8.0201120000E-01   1.5575160000E+01
C   H   O  
 16  32   4
Direct
  9.8533660000E-02   9.4489560000E-01   6.7649030000E-01
  9.0146630000E-01   5.5104380000E-02   3.2350970000E-01
  9.2951860000E-02   3.4377490000E-02   5.8100710000E-01
  9.0704810000E-01   9.6562250000E-01   4.1899290000E-01
  1.9659050000E-01   7.7560410000E-01   5.3024540000E-01
  8.0340950000E-01   2.2439590000E-01   4.6975460000E-01
  7.9918230000E-01   1.5215480000E-01   5.6735410000E-01
  2.0081770000E-01   8.4784520000E-01   4.3264590000E-01
  4.2397030000E-01   6.1763150000E-01   8.2126850000E-01
  5.7602970000E-01   3.8236850000E-01   1.7873150000E-01
  4.1875150000E-01   4.9089520000E-01   9.1505980000E-01
  5.8124850000E-01   5.0910480000E-01   8.4940160000E-02
  2.9659060000E-01   7.2571010000E-01   9.7430950000E-01
  7.0340940000E-01   2.7428990000E-01   2.5690490000E-02
  7.1207880000E-01   3.7239260000E-01   9.2886850000E-01
  2.8792120000E-01   6.2760740000E-01   7.1131430000E-02
  8.7030800000E-01   2.6721380000E-01   7.3792350000E-01
  1.2969200000E-01   7.3278620000E-01   2.6207650000E-01
  2.1358860000E-01   7.1105000000E-01   8.1638050000E-01
  7.8641140000E-01   2.8895000000E-01   1.8361950000E-01
  5.6603770000E-01   7.8970730000E-01   8.0220640000E-01
  4.3396230000E-01   2.1029270000E-01   1.9779360000E-01
  2.7824860000E-01   3.1801100000E-01   9.3160310000E-01
  7.2175140000E-01   6.8198900000E-01   6.8396880000E-02
  4.3002700000E-01   9.0353510000E-01   9.5232380000E-01
  5.6997300000E-01   9.6464930000E-02   4.7676160000E-02
  8.6233950000E-02   8.0672250000E-01   9.6492520000E-01
  9.1376610000E-01   1.9327750000E-01   3.5074800000E-02
  7.9634240000E-01   1.9714630000E-01   8.8957530000E-01
  2.0365760000E-01   8.0285370000E-01   1.1042470000E-01
  8.5579130000E-01   5.4188450000E-01   9.0509010000E-01
  1.4420870000E-01   4.5811550000E-01   9.4909920000E-02
  3.5804810000E-01   3.2582390000E-01   7.4887280000E-01
  6.4195190000E-01   6.7417610000E-01   2.5112720000E-01
  9.3501840000E-01   7.9835990000E-01   7.0660760000E-01
  6.4981600000E-02   2.0164010000E-01   2.9339240000E-01
  3.0183780000E-01   8.3189490000E-01   6.8038960000E-01
  6.9816220000E-01   1.6810510000E-01   3.1961040000E-01
  2.4032740000E-01   1.9893440000E-01   5.5596110000E-01
  7.5967260000E-01   8.0106560000E-01   4.4403890000E-01
  4.0532100000E-01   6.8999640000E-01   5.4006750000E-01
  5.9467900000E-01   3.1000360000E-01   4.5993250000E-01
  5.3897050000E-02   6.0895020000E-01   5.5851540000E-01
  9.4610300000E-01   3.9104980000E-01   4.4148460000E-01
  6.5297810000E-01   9.8792340000E-01   5.9622720000E-01
  3.4702190000E-01   1.2076580000E-02   4.0377280000E-01
  7.2119360000E-01   3.3875100000E-01   6.0210910000E-01
  2.7880640000E-01   6.6124900000E-01   3.9789090000E-01
  6.7762170000E-02   1.8212480000E-01   7.2809070000E-01
  9.3223780000E-01   8.1787520000E-01   2.7190930000E-01
  5.2191540000E-01   4.1363030000E-01   7.5792020000E-01
  4.7808460000E-01   5.8636970000E-01   2.4207980000E-01
;
_tcod_database_code              20001833
_tcod_initial_cell_param_db_code 7218411
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/7218411.cif
_tcod_initial_coordinate_db_code 7218411
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/7218411.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    5.6077
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.072746
_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 9.8533660000E-02 9.4489560000E-01 6.7649030000E-01
C2 9.0146630000E-01 5.5104380000E-02 3.2350970000E-01
C3 9.2951860000E-02 3.4377490000E-02 5.8100710000E-01
C4 9.0704810000E-01 9.6562250000E-01 4.1899290000E-01
C5 1.9659050000E-01 7.7560410000E-01 5.3024540000E-01
C6 8.0340950000E-01 2.2439590000E-01 4.6975460000E-01
C7 7.9918230000E-01 1.5215480000E-01 5.6735410000E-01
C8 2.0081770000E-01 8.4784520000E-01 4.3264590000E-01
C9 4.2397030000E-01 6.1763150000E-01 8.2126850000E-01
C10 5.7602970000E-01 3.8236850000E-01 1.7873150000E-01
C11 4.1875150000E-01 4.9089520000E-01 9.1505980000E-01
C12 5.8124850000E-01 5.0910480000E-01 8.4940160000E-02
C13 2.9659060000E-01 7.2571010000E-01 9.7430950000E-01
C14 7.0340940000E-01 2.7428990000E-01 2.5690490000E-02
C15 7.1207880000E-01 3.7239260000E-01 9.2886850000E-01
C16 2.8792120000E-01 6.2760740000E-01 7.1131430000E-02
H1 8.7030800000E-01 2.6721380000E-01 7.3792350000E-01
H2 1.2969200000E-01 7.3278620000E-01 2.6207650000E-01
H3 2.1358860000E-01 7.1105000000E-01 8.1638050000E-01
H4 7.8641140000E-01 2.8895000000E-01 1.8361950000E-01
H5 5.6603770000E-01 7.8970730000E-01 8.0220640000E-01
H6 4.3396230000E-01 2.1029270000E-01 1.9779360000E-01
H7 2.7824860000E-01 3.1801100000E-01 9.3160310000E-01
H8 7.2175140000E-01 6.8198900000E-01 6.8396880000E-02
H9 4.3002700000E-01 9.0353510000E-01 9.5232380000E-01
H10 5.6997300000E-01 9.6464930000E-02 4.7676160000E-02
H11 8.6233950000E-02 8.0672250000E-01 9.6492520000E-01
H12 9.1376610000E-01 1.9327750000E-01 3.5074800000E-02
H13 7.9634240000E-01 1.9714630000E-01 8.8957530000E-01
H14 2.0365760000E-01 8.0285370000E-01 1.1042470000E-01
H15 8.5579130000E-01 5.4188450000E-01 9.0509010000E-01
H16 1.4420870000E-01 4.5811550000E-01 9.4909920000E-02
H17 3.5804810000E-01 3.2582390000E-01 7.4887280000E-01
H18 6.4195190000E-01 6.7417610000E-01 2.5112720000E-01
H19 9.3501840000E-01 7.9835990000E-01 7.0660760000E-01
H20 6.4981600000E-02 2.0164010000E-01 2.9339240000E-01
H21 3.0183780000E-01 8.3189490000E-01 6.8038960000E-01
H22 6.9816220000E-01 1.6810510000E-01 3.1961040000E-01
H23 2.4032740000E-01 1.9893440000E-01 5.5596110000E-01
H24 7.5967260000E-01 8.0106560000E-01 4.4403890000E-01
H25 4.0532100000E-01 6.8999640000E-01 5.4006750000E-01
H26 5.9467900000E-01 3.1000360000E-01 4.5993250000E-01
H27 5.3897050000E-02 6.0895020000E-01 5.5851540000E-01
H28 9.4610300000E-01 3.9104980000E-01 4.4148460000E-01
H29 6.5297810000E-01 9.8792340000E-01 5.9622720000E-01
H30 3.4702190000E-01 1.2076580000E-02 4.0377280000E-01
H31 7.2119360000E-01 3.3875100000E-01 6.0210910000E-01
H32 2.7880640000E-01 6.6124900000E-01 3.9789090000E-01
O1 6.7762170000E-02 1.8212480000E-01 7.2809070000E-01
O2 9.3223780000E-01 8.1787520000E-01 2.7190930000E-01
O3 5.2191540000E-01 4.1363030000E-01 7.5792020000E-01
O4 4.7808460000E-01 5.8636970000E-01 2.4207980000E-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
