#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001859.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_20001859
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            'C12 H28 O12'
_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                 117.953227971202
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.88259439661793
_cell_length_b                   17.52982
_cell_length_c                   4.70379637058791
_cell_volume                     355.631
_journal_article_reference       014106
_cod_data_source_file            'data_0054.poscar.cif'
_tcod_computation_log_file
;cod-2013642       5.8079428E+00 5.6243000E+00 2.6647400E+00 1.1124500E+00 3.7771900E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.8813890000E+00   0.0000000000E+00   1.0848720000E-01
  0.0000000000E+00   1.7529820000E+01   0.0000000000E+00
 -2.2966840000E+00   0.0000000000E+00   4.1049900000E+00
C   H   O  
 12  28  12
Direct
  3.4682410000E-01   5.3056360000E-01   6.0908390000E-01
  6.5317590000E-01   3.0563650000E-02   3.9091610000E-01
  1.8127110000E-01   6.0503290000E-01   5.9410910000E-01
  8.1872890000E-01   1.0503290000E-01   4.0589090000E-01
  3.8821080000E-01   6.7416200000E-01   6.2748610000E-01
  6.1178920000E-01   1.7416200000E-01   3.7251390000E-01
  2.2044950000E-01   7.4983580000E-01   6.0157820000E-01
  7.7955050000E-01   2.4983580000E-01   3.9842180000E-01
  3.8313630000E-01   8.1905490000E-01   5.4803540000E-01
  6.1686370000E-01   3.1905490000E-01   4.5196460000E-01
  2.1697580000E-01   8.9266810000E-01   5.4506840000E-01
  7.8302420000E-01   3.9266810000E-01   4.5493160000E-01
  2.2143290000E-01   4.8324570000E-01   6.4396040000E-01
  7.7856710000E-01   9.8324570000E-01   3.5603960000E-01
  3.5413600000E-01   5.2232150000E-01   3.8152010000E-01
  6.4586400000E-01   2.2321480000E-02   6.1847990000E-01
  9.6736830000E-01   6.0704720000E-01   3.6535100000E-01
  3.2631650000E-02   1.0704720000E-01   6.3464900000E-01
  5.9378270000E-01   6.7188400000E-01   8.6251560000E-01
  4.0621730000E-01   1.7188400000E-01   1.3748440000E-01
  2.0148100000E-01   7.5748260000E-01   8.2272870000E-01
  7.9851900000E-01   2.5748260000E-01   1.7727130000E-01
  3.8022450000E-01   8.1349070000E-01   3.1493970000E-01
  6.1977550000E-01   3.1349070000E-01   6.8506030000E-01
  3.5010610000E-01   9.4121090000E-01   5.3477860000E-01
  6.4989390000E-01   4.4121090000E-01   4.6522140000E-01
  9.8791180000E-01   8.9370300000E-01   3.3451930000E-01
  1.2088160000E-02   3.9370300000E-01   6.6548070000E-01
  7.1792040000E-01   4.8202030000E-01   9.8230710000E-01
  2.8207960000E-01   9.8202030000E-01   1.7692920000E-02
  9.2502890000E-01   5.7860380000E-01   8.2339470000E-01
  7.4971090000E-02   7.8603840000E-02   1.7660530000E-01
  3.3609710000E-01   6.4759000000E-01   1.8568410000E-01
  6.6390290000E-01   1.4759000000E-01   8.1431590000E-01
  7.6497410000E-01   7.2125390000E-01   3.8520950000E-01
  2.3502590000E-01   2.2125390000E-01   6.1479050000E-01
  7.5674730000E-01   7.9634350000E-01   9.9048770000E-01
  2.4325270000E-01   2.9634350000E-01   9.5122840000E-03
  9.9635510000E-01   8.7524100000E-01   8.0862960000E-01
  3.6449290000E-03   3.7524100000E-01   1.9137040000E-01
  5.0026610000E-01   6.6830640000E-01   3.9459110000E-01
  4.9973390000E-01   1.6830640000E-01   6.0540890000E-01
  9.1184950000E-01   7.4953030000E-01   3.3053280000E-01
  8.8150500000E-02   2.4953030000E-01   6.6946720000E-01
  7.0597070000E-01   8.2382430000E-01   7.8667740000E-01
  2.9402930000E-01   3.2382430000E-01   2.1332260000E-01
  1.8934830000E-01   9.0123230000E-01   8.3753260000E-01
  8.1065170000E-01   4.0123230000E-01   1.6246740000E-01
  6.5784000000E-01   5.3304610000E-01   8.7645040000E-01
  3.4216000000E-01   3.3046090000E-02   1.2354960000E-01
  1.0500530000E-01   6.1096520000E-01   8.5486490000E-01
  8.9499470000E-01   1.1096520000E-01   1.4513500000E-01
;
_tcod_database_code              20001859
_tcod_initial_cell_param_db_code 2013642
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2013642.cif
_tcod_initial_coordinate_db_code 2013642
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2013642.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    5.6243
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.77719
_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 3.4682410000E-01 5.3056360000E-01 6.0908390000E-01
C2 6.5317590000E-01 3.0563650000E-02 3.9091610000E-01
C3 1.8127110000E-01 6.0503290000E-01 5.9410910000E-01
C4 8.1872890000E-01 1.0503290000E-01 4.0589090000E-01
C5 3.8821080000E-01 6.7416200000E-01 6.2748610000E-01
C6 6.1178920000E-01 1.7416200000E-01 3.7251390000E-01
C7 2.2044950000E-01 7.4983580000E-01 6.0157820000E-01
C8 7.7955050000E-01 2.4983580000E-01 3.9842180000E-01
C9 3.8313630000E-01 8.1905490000E-01 5.4803540000E-01
C10 6.1686370000E-01 3.1905490000E-01 4.5196460000E-01
C11 2.1697580000E-01 8.9266810000E-01 5.4506840000E-01
C12 7.8302420000E-01 3.9266810000E-01 4.5493160000E-01
H1 2.2143290000E-01 4.8324570000E-01 6.4396040000E-01
H2 7.7856710000E-01 9.8324570000E-01 3.5603960000E-01
H3 3.5413600000E-01 5.2232150000E-01 3.8152010000E-01
H4 6.4586400000E-01 2.2321480000E-02 6.1847990000E-01
H5 9.6736830000E-01 6.0704720000E-01 3.6535100000E-01
H6 3.2631650000E-02 1.0704720000E-01 6.3464900000E-01
H7 5.9378270000E-01 6.7188400000E-01 8.6251560000E-01
H8 4.0621730000E-01 1.7188400000E-01 1.3748440000E-01
H9 2.0148100000E-01 7.5748260000E-01 8.2272870000E-01
H10 7.9851900000E-01 2.5748260000E-01 1.7727130000E-01
H11 3.8022450000E-01 8.1349070000E-01 3.1493970000E-01
H12 6.1977550000E-01 3.1349070000E-01 6.8506030000E-01
H13 3.5010610000E-01 9.4121090000E-01 5.3477860000E-01
H14 6.4989390000E-01 4.4121090000E-01 4.6522140000E-01
H15 9.8791180000E-01 8.9370300000E-01 3.3451930000E-01
H16 1.2088160000E-02 3.9370300000E-01 6.6548070000E-01
H17 7.1792040000E-01 4.8202030000E-01 9.8230710000E-01
H18 2.8207960000E-01 9.8202030000E-01 1.7692920000E-02
H19 9.2502890000E-01 5.7860380000E-01 8.2339470000E-01
H20 7.4971090000E-02 7.8603840000E-02 1.7660530000E-01
H21 3.3609710000E-01 6.4759000000E-01 1.8568410000E-01
H22 6.6390290000E-01 1.4759000000E-01 8.1431590000E-01
H23 7.6497410000E-01 7.2125390000E-01 3.8520950000E-01
H24 2.3502590000E-01 2.2125390000E-01 6.1479050000E-01
H25 7.5674730000E-01 7.9634350000E-01 9.9048770000E-01
H26 2.4325270000E-01 2.9634350000E-01 9.5122840000E-03
H27 9.9635510000E-01 8.7524100000E-01 8.0862960000E-01
H28 3.6449290000E-03 3.7524100000E-01 1.9137040000E-01
O1 5.0026610000E-01 6.6830640000E-01 3.9459110000E-01
O2 4.9973390000E-01 1.6830640000E-01 6.0540890000E-01
O3 9.1184950000E-01 7.4953030000E-01 3.3053280000E-01
O4 8.8150500000E-02 2.4953030000E-01 6.6946720000E-01
O5 7.0597070000E-01 8.2382430000E-01 7.8667740000E-01
O6 2.9402930000E-01 3.2382430000E-01 2.1332260000E-01
O7 1.8934830000E-01 9.0123230000E-01 8.3753260000E-01
O8 8.1065170000E-01 4.0123230000E-01 1.6246740000E-01
O9 6.5784000000E-01 5.3304610000E-01 8.7645040000E-01
O10 3.4216000000E-01 3.3046090000E-02 1.2354960000E-01
O11 1.0500530000E-01 6.1096520000E-01 8.5486490000E-01
O12 8.9499470000E-01 1.1096520000E-01 1.4513500000E-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
