#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001818.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_20001818
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 H28 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                 90.0234853818015
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.36800005382155
_cell_length_b                   4.700757
_cell_length_c                   9.4431829887287
_cell_volume                     371.456
_journal_article_reference       014106
_cod_data_source_file            'data_0013.poscar.cif'
_tcod_computation_log_file
;cod-4508023       6.1007396E+00 5.0761000E+00 2.6939400E+00 4.4299900E-01 3.1369390E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  8.3539890000E+00   0.0000000000E+00   4.8403790000E-01
  0.0000000000E+00   4.7007570000E+00   0.0000000000E+00
 -5.5009490000E-01   0.0000000000E+00   9.4271470000E+00
C   H   O  
 16  28   8
Direct
  6.3507530000E-01   9.0155790000E-01   6.5899580000E-01
  3.6492470000E-01   9.8442110000E-02   3.4100420000E-01
  3.6492470000E-01   4.0155790000E-01   8.4100420000E-01
  6.3507530000E-01   5.9844210000E-01   1.5899580000E-01
  8.6140510000E-01   1.1173010000E-03   8.3241520000E-01
  1.3859490000E-01   9.9888270000E-01   1.6758480000E-01
  1.3859490000E-01   5.0111730000E-01   6.6758480000E-01
  8.6140510000E-01   4.9888270000E-01   3.3241520000E-01
  7.2539590000E-01   8.0443740000E-01   7.8751240000E-01
  2.7460410000E-01   1.9556260000E-01   2.1248760000E-01
  2.7460410000E-01   3.0443740000E-01   7.1248760000E-01
  7.2539590000E-01   6.9556260000E-01   2.8751240000E-01
  9.3201830000E-01   9.0539220000E-01   9.7410110000E-01
  6.7981680000E-02   9.4607780000E-02   2.5898850000E-02
  6.7981680000E-02   4.0539220000E-01   5.2589890000E-01
  9.3201830000E-01   5.9460780000E-01   4.7410110000E-01
  8.1589600000E-01   2.1793650000E-01   8.4343460000E-01
  1.8410400000E-01   7.8206350000E-01   1.5656540000E-01
  1.8410400000E-01   7.1793650000E-01   6.5656540000E-01
  8.1589600000E-01   2.8206350000E-01   3.4343460000E-01
  9.5320830000E-01   6.0689930000E-03   7.4995120000E-01
  4.6791650000E-02   9.9393100000E-01   2.5004880000E-01
  4.6791650000E-02   5.0606900000E-01   7.5004880000E-01
  9.5320830000E-01   4.9393100000E-01   2.4995120000E-01
  7.6843800000E-01   5.8884120000E-01   7.6590700000E-01
  2.3156200000E-01   4.1115880000E-01   2.3409300000E-01
  2.3156200000E-01   8.8841220000E-02   7.3409300000E-01
  7.6843800000E-01   9.1115880000E-01   2.6590700000E-01
  6.3790810000E-01   7.8308750000E-01   8.7249740000E-01
  3.6209190000E-01   2.1691250000E-01   1.2750260000E-01
  3.6209190000E-01   2.8308750000E-01   6.2750260000E-01
  6.3790810000E-01   7.1691250000E-01   3.7249740000E-01
  8.3650020000E-01   9.0869260000E-01   5.2585240000E-02
  1.6349980000E-01   9.1307370000E-02   9.4741480000E-01
  1.6349980000E-01   4.0869260000E-01   4.4741480000E-01
  8.3650020000E-01   5.9130740000E-01   5.5258520000E-01
  9.7448590000E-01   6.8562210000E-01   9.6543050000E-01
  2.5514090000E-02   3.1437790000E-01   3.4569470000E-02
  2.5514090000E-02   1.8562210000E-01   5.3456950000E-01
  9.7448590000E-01   8.1437790000E-01   4.6543050000E-01
  4.4850880000E-01   7.9460060000E-01   5.4240260000E-01
  5.5149120000E-01   2.0539940000E-01   4.5759740000E-01
  5.5149120000E-01   2.9460060000E-01   9.5759740000E-01
  4.4850880000E-01   7.0539940000E-01   4.2402580000E-02
  5.1376030000E-01   7.2693860000E-01   6.2655380000E-01
  4.8623970000E-01   2.7306140000E-01   3.7344620000E-01
  4.8623970000E-01   2.2693860000E-01   8.7344620000E-01
  5.1376030000E-01   7.7306140000E-01   1.2655380000E-01
  6.6902690000E-01   1.1659090000E-01   5.8840220000E-01
  3.3097310000E-01   8.8340910000E-01   4.1159780000E-01
  3.3097310000E-01   6.1659090000E-01   9.1159780000E-01
  6.6902690000E-01   3.8340910000E-01   8.8402240000E-02
;
_tcod_database_code              20001818
_tcod_initial_cell_param_db_code 4508023
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4508023.cif
_tcod_initial_coordinate_db_code 4508023
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4508023.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    5.0761
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.136939
_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 6.3507530000E-01 9.0155790000E-01 6.5899580000E-01
C2 3.6492470000E-01 9.8442110000E-02 3.4100420000E-01
C3 3.6492470000E-01 4.0155790000E-01 8.4100420000E-01
C4 6.3507530000E-01 5.9844210000E-01 1.5899580000E-01
C5 8.6140510000E-01 1.1173010000E-03 8.3241520000E-01
C6 1.3859490000E-01 9.9888270000E-01 1.6758480000E-01
C7 1.3859490000E-01 5.0111730000E-01 6.6758480000E-01
C8 8.6140510000E-01 4.9888270000E-01 3.3241520000E-01
C9 7.2539590000E-01 8.0443740000E-01 7.8751240000E-01
C10 2.7460410000E-01 1.9556260000E-01 2.1248760000E-01
C11 2.7460410000E-01 3.0443740000E-01 7.1248760000E-01
C12 7.2539590000E-01 6.9556260000E-01 2.8751240000E-01
C13 9.3201830000E-01 9.0539220000E-01 9.7410110000E-01
C14 6.7981680000E-02 9.4607780000E-02 2.5898850000E-02
C15 6.7981680000E-02 4.0539220000E-01 5.2589890000E-01
C16 9.3201830000E-01 5.9460780000E-01 4.7410110000E-01
H1 8.1589600000E-01 2.1793650000E-01 8.4343460000E-01
H2 1.8410400000E-01 7.8206350000E-01 1.5656540000E-01
H3 1.8410400000E-01 7.1793650000E-01 6.5656540000E-01
H4 8.1589600000E-01 2.8206350000E-01 3.4343460000E-01
H5 9.5320830000E-01 6.0689930000E-03 7.4995120000E-01
H6 4.6791650000E-02 9.9393100000E-01 2.5004880000E-01
H7 4.6791650000E-02 5.0606900000E-01 7.5004880000E-01
H8 9.5320830000E-01 4.9393100000E-01 2.4995120000E-01
H9 7.6843800000E-01 5.8884120000E-01 7.6590700000E-01
H10 2.3156200000E-01 4.1115880000E-01 2.3409300000E-01
H11 2.3156200000E-01 8.8841220000E-02 7.3409300000E-01
H12 7.6843800000E-01 9.1115880000E-01 2.6590700000E-01
H13 6.3790810000E-01 7.8308750000E-01 8.7249740000E-01
H14 3.6209190000E-01 2.1691250000E-01 1.2750260000E-01
H15 3.6209190000E-01 2.8308750000E-01 6.2750260000E-01
H16 6.3790810000E-01 7.1691250000E-01 3.7249740000E-01
H17 8.3650020000E-01 9.0869260000E-01 5.2585240000E-02
H18 1.6349980000E-01 9.1307370000E-02 9.4741480000E-01
H19 1.6349980000E-01 4.0869260000E-01 4.4741480000E-01
H20 8.3650020000E-01 5.9130740000E-01 5.5258520000E-01
H21 9.7448590000E-01 6.8562210000E-01 9.6543050000E-01
H22 2.5514090000E-02 3.1437790000E-01 3.4569470000E-02
H23 2.5514090000E-02 1.8562210000E-01 5.3456950000E-01
H24 9.7448590000E-01 8.1437790000E-01 4.6543050000E-01
H25 4.4850880000E-01 7.9460060000E-01 5.4240260000E-01
H26 5.5149120000E-01 2.0539940000E-01 4.5759740000E-01
H27 5.5149120000E-01 2.9460060000E-01 9.5759740000E-01
H28 4.4850880000E-01 7.0539940000E-01 4.2402580000E-02
O1 5.1376030000E-01 7.2693860000E-01 6.2655380000E-01
O2 4.8623970000E-01 2.7306140000E-01 3.7344620000E-01
O3 4.8623970000E-01 2.2693860000E-01 8.7344620000E-01
O4 5.1376030000E-01 7.7306140000E-01 1.2655380000E-01
O5 6.6902690000E-01 1.1659090000E-01 5.8840220000E-01
O6 3.3097310000E-01 8.8340910000E-01 4.1159780000E-01
O7 3.3097310000E-01 6.1659090000E-01 9.1159780000E-01
O8 6.6902690000E-01 3.8340910000E-01 8.8402240000E-02
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
