#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001926.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_20001926
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 H40 O8'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.865191
_cell_length_b                   9.494499
_cell_length_c                   9.200816
_cell_volume                     425.009
_journal_article_reference       014106
_cod_data_source_file            'data_0121.poscar.cif'
_tcod_computation_log_file
;cod-7208660       5.6741630E+00 6.0147000E+00 2.6098700E+00 5.4614900E-01 3.1560190E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.8651910000E+00   0.0000000000E+00   0.0000000000E+00
  0.0000000000E+00   9.4944990000E+00   0.0000000000E+00
  0.0000000000E+00   0.0000000000E+00   9.2008160000E+00
C   H   O  
 16  40   8
Direct
  5.8393330000E-02   1.2116380000E-01   4.5090800000E-02
  4.4160670000E-01   8.7883620000E-01   5.4509080000E-01
  9.4160670000E-01   6.2116380000E-01   4.5490920000E-01
  5.5839330000E-01   3.7883620000E-01   9.5490920000E-01
  2.7078160000E-01   9.1437090000E-02   1.6317690000E-01
  2.2921840000E-01   9.0856290000E-01   6.6317690000E-01
  7.2921840000E-01   5.9143710000E-01   3.3682310000E-01
  7.7078160000E-01   4.0856290000E-01   8.3682310000E-01
  1.9779920000E-01   1.6255090000E-01   3.0911440000E-01
  3.0220080000E-01   8.3744910000E-01   8.0911440000E-01
  8.0220080000E-01   6.6255090000E-01   1.9088560000E-01
  6.9779920000E-01   3.3744910000E-01   6.9088560000E-01
  9.1917000000E-01   1.1892210000E-01   3.6829730000E-01
  5.8083000000E-01   8.8107790000E-01   8.6829730000E-01
  8.0829990000E-02   6.1892210000E-01   1.3170270000E-01
  4.1917000000E-01   3.8107790000E-01   6.3170270000E-01
  8.7301800000E-01   5.8802810000E-02   6.3066490000E-02
  6.2698200000E-01   9.4119720000E-01   5.6306650000E-01
  1.2698200000E-01   5.5880280000E-01   4.3693350000E-01
  3.7301800000E-01   4.4119720000E-01   9.3693350000E-01
  4.7167980000E-01   1.3068470000E-01   1.2906530000E-01
  2.8320210000E-02   8.6931530000E-01   6.2906530000E-01
  5.2832020000E-01   6.3068470000E-01   3.7093470000E-01
  9.7167980000E-01   3.6931530000E-01   8.7093470000E-01
  3.5753780000E-01   1.3887400000E-01   3.8904090000E-01
  1.4246220000E-01   8.6112600000E-01   8.8904090000E-01
  6.4246220000E-01   6.3887400000E-01   1.1095910000E-01
  8.5753780000E-01   3.6112600000E-01   6.1095910000E-01
  8.7890020000E-01   1.7077990000E-01   4.7139750000E-01
  6.2109980000E-01   8.2922010000E-01   9.7139750000E-01
  1.2109980000E-01   6.7077990000E-01   2.8602490000E-02
  3.7890020000E-01   3.2922010000E-01   5.2860250000E-01
  9.1010550000E-01   5.3546490000E-03   3.8509340000E-01
  5.8989450000E-01   9.9464540000E-01   8.8509340000E-01
  8.9894480000E-02   5.0535460000E-01   1.1490660000E-01
  4.1010550000E-01   4.9464540000E-01   6.1490660000E-01
  7.5778890000E-01   1.4784550000E-01   2.9174950000E-01
  7.4221110000E-01   8.5215450000E-01   7.9174950000E-01
  2.4221110000E-01   6.4784550000E-01   2.0825050000E-01
  2.5778890000E-01   3.5215450000E-01   7.0825050000E-01
  1.2639890000E-01   8.9501560000E-01   1.9267480000E-01
  3.7360110000E-01   1.0498440000E-01   6.9267480000E-01
  8.7360110000E-01   3.9501560000E-01   3.0732520000E-01
  6.2639890000E-01   6.0498440000E-01   8.0732520000E-01
  3.7652990000E-01   3.5646950000E-01   2.9125130000E-01
  1.2347010000E-01   6.4353050000E-01   7.9125130000E-01
  6.2347010000E-01   8.5646950000E-01   2.0874870000E-01
  8.7652990000E-01   1.4353050000E-01   7.0874870000E-01
  1.3756820000E-01   9.6045180000E-02   9.3745360000E-01
  3.6243180000E-01   9.0395480000E-01   4.3745360000E-01
  8.6243180000E-01   5.9604520000E-01   5.6254640000E-01
  6.3756820000E-01   4.0395480000E-01   6.2546420000E-02
  2.8090680000E-03   2.3230600000E-01   4.7641090000E-02
  4.9719090000E-01   7.6769400000E-01   5.4764110000E-01
  9.9719090000E-01   7.3230600000E-01   4.5235890000E-01
  5.0280910000E-01   2.6769400000E-01   9.5235890000E-01
  3.0955620000E-01   9.4006840000E-01   1.8358580000E-01
  1.9044380000E-01   5.9931650000E-02   6.8358580000E-01
  6.9044380000E-01   4.4006840000E-01   3.1641420000E-01
  8.0955620000E-01   5.5993160000E-01   8.1641420000E-01
  1.8973290000E-01   3.1496200000E-01   2.8535000000E-01
  3.1026710000E-01   6.8503800000E-01   7.8535000000E-01
  8.1026710000E-01   8.1496200000E-01   2.1465000000E-01
  6.8973290000E-01   1.8503800000E-01   7.1465000000E-01
;
_tcod_database_code              20001926
_tcod_initial_cell_param_db_code 7208660
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/7208660.cif
_tcod_initial_coordinate_db_code 7208660
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/7208660.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    6.0147
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.156019
_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 5.8393330000E-02 1.2116380000E-01 4.5090800000E-02
C2 4.4160670000E-01 8.7883620000E-01 5.4509080000E-01
C3 9.4160670000E-01 6.2116380000E-01 4.5490920000E-01
C4 5.5839330000E-01 3.7883620000E-01 9.5490920000E-01
C5 2.7078160000E-01 9.1437090000E-02 1.6317690000E-01
C6 2.2921840000E-01 9.0856290000E-01 6.6317690000E-01
C7 7.2921840000E-01 5.9143710000E-01 3.3682310000E-01
C8 7.7078160000E-01 4.0856290000E-01 8.3682310000E-01
C9 1.9779920000E-01 1.6255090000E-01 3.0911440000E-01
C10 3.0220080000E-01 8.3744910000E-01 8.0911440000E-01
C11 8.0220080000E-01 6.6255090000E-01 1.9088560000E-01
C12 6.9779920000E-01 3.3744910000E-01 6.9088560000E-01
C13 9.1917000000E-01 1.1892210000E-01 3.6829730000E-01
C14 5.8083000000E-01 8.8107790000E-01 8.6829730000E-01
C15 8.0829990000E-02 6.1892210000E-01 1.3170270000E-01
C16 4.1917000000E-01 3.8107790000E-01 6.3170270000E-01
H1 8.7301800000E-01 5.8802810000E-02 6.3066490000E-02
H2 6.2698200000E-01 9.4119720000E-01 5.6306650000E-01
H3 1.2698200000E-01 5.5880280000E-01 4.3693350000E-01
H4 3.7301800000E-01 4.4119720000E-01 9.3693350000E-01
H5 4.7167980000E-01 1.3068470000E-01 1.2906530000E-01
H6 2.8320210000E-02 8.6931530000E-01 6.2906530000E-01
H7 5.2832020000E-01 6.3068470000E-01 3.7093470000E-01
H8 9.7167980000E-01 3.6931530000E-01 8.7093470000E-01
H9 3.5753780000E-01 1.3887400000E-01 3.8904090000E-01
H10 1.4246220000E-01 8.6112600000E-01 8.8904090000E-01
H11 6.4246220000E-01 6.3887400000E-01 1.1095910000E-01
H12 8.5753780000E-01 3.6112600000E-01 6.1095910000E-01
H13 8.7890020000E-01 1.7077990000E-01 4.7139750000E-01
H14 6.2109980000E-01 8.2922010000E-01 9.7139750000E-01
H15 1.2109980000E-01 6.7077990000E-01 2.8602490000E-02
H16 3.7890020000E-01 3.2922010000E-01 5.2860250000E-01
H17 9.1010550000E-01 5.3546490000E-03 3.8509340000E-01
H18 5.8989450000E-01 9.9464540000E-01 8.8509340000E-01
H19 8.9894480000E-02 5.0535460000E-01 1.1490660000E-01
H20 4.1010550000E-01 4.9464540000E-01 6.1490660000E-01
H21 7.5778890000E-01 1.4784550000E-01 2.9174950000E-01
H22 7.4221110000E-01 8.5215450000E-01 7.9174950000E-01
H23 2.4221110000E-01 6.4784550000E-01 2.0825050000E-01
H24 2.5778890000E-01 3.5215450000E-01 7.0825050000E-01
H25 1.2639890000E-01 8.9501560000E-01 1.9267480000E-01
H26 3.7360110000E-01 1.0498440000E-01 6.9267480000E-01
H27 8.7360110000E-01 3.9501560000E-01 3.0732520000E-01
H28 6.2639890000E-01 6.0498440000E-01 8.0732520000E-01
H29 3.7652990000E-01 3.5646950000E-01 2.9125130000E-01
H30 1.2347010000E-01 6.4353050000E-01 7.9125130000E-01
H31 6.2347010000E-01 8.5646950000E-01 2.0874870000E-01
H32 8.7652990000E-01 1.4353050000E-01 7.0874870000E-01
H33 1.3756820000E-01 9.6045180000E-02 9.3745360000E-01
H34 3.6243180000E-01 9.0395480000E-01 4.3745360000E-01
H35 8.6243180000E-01 5.9604520000E-01 5.6254640000E-01
H36 6.3756820000E-01 4.0395480000E-01 6.2546420000E-02
H37 2.8090680000E-03 2.3230600000E-01 4.7641090000E-02
H38 4.9719090000E-01 7.6769400000E-01 5.4764110000E-01
H39 9.9719090000E-01 7.3230600000E-01 4.5235890000E-01
H40 5.0280910000E-01 2.6769400000E-01 9.5235890000E-01
O1 3.0955620000E-01 9.4006840000E-01 1.8358580000E-01
O2 1.9044380000E-01 5.9931650000E-02 6.8358580000E-01
O3 6.9044380000E-01 4.4006840000E-01 3.1641420000E-01
O4 8.0955620000E-01 5.5993160000E-01 8.1641420000E-01
O5 1.8973290000E-01 3.1496200000E-01 2.8535000000E-01
O6 3.1026710000E-01 6.8503800000E-01 7.8535000000E-01
O7 8.1026710000E-01 8.1496200000E-01 2.1465000000E-01
O8 6.8973290000E-01 1.8503800000E-01 7.1465000000E-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
