#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001831.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_20001831
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 H24 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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.938038
_cell_length_b                   8.750138
_cell_length_c                   7.924197
_cell_volume                     342.393
_journal_article_reference       014106
_cod_data_source_file            'data_0026.poscar.cif'
_tcod_computation_log_file
;cod-5000199       6.0150355E+00 4.6223000E+00 2.6643600E+00 1.3876100E+00 4.0519700E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.9380380000E+00   0.0000000000E+00   0.0000000000E+00
  0.0000000000E+00   8.7501380000E+00   0.0000000000E+00
  0.0000000000E+00   0.0000000000E+00   7.9241970000E+00
C   H   O  
 12  24  12
Direct
  6.1644640000E-01   5.0657320000E-01   1.8471910000E-01
  8.8355360000E-01   4.9342680000E-01   6.8471910000E-01
  3.8355360000E-01   6.5731340000E-03   3.1528090000E-01
  1.1644640000E-01   9.9342680000E-01   8.1528090000E-01
  3.6001250000E-01   5.3161590000E-01   8.2756200000E-02
  1.3998750000E-01   4.6838410000E-01   5.8275620000E-01
  6.3998750000E-01   3.1615850000E-02   4.1724380000E-01
  8.6001250000E-01   9.6838410000E-01   9.1724380000E-01
  2.2803060000E-01   3.8619330000E-01   1.7852920000E-02
  2.7196940000E-01   6.1380670000E-01   5.1785290000E-01
  7.7196940000E-01   8.8619330000E-01   4.8214710000E-01
  7.2803060000E-01   1.1380670000E-01   9.8214710000E-01
  8.0116000000E-01   3.7067260000E-01   3.3577250000E-01
  6.9884000000E-01   6.2932740000E-01   8.3577250000E-01
  1.9884000000E-01   8.7067260000E-01   1.6422750000E-01
  3.0116000000E-01   1.2932730000E-01   6.6422750000E-01
  2.2041330000E-01   5.8928660000E-01   1.6830320000E-01
  2.7958670000E-01   4.1071340000E-01   6.6830320000E-01
  7.7958670000E-01   8.9286580000E-02   3.3169680000E-01
  7.2041330000E-01   9.1071340000E-01   8.3169680000E-01
  2.9259560000E-01   7.1423320000E-01   9.2378300000E-01
  2.0740440000E-01   2.8576680000E-01   4.2378300000E-01
  7.0740440000E-01   2.1423320000E-01   5.7621700000E-01
  7.9259560000E-01   7.8576680000E-01   7.6217000000E-02
  2.0621930000E-01   3.0397490000E-01   1.1974100000E-01
  2.9378070000E-01   6.9602510000E-01   6.1974100000E-01
  7.9378070000E-01   8.0397490000E-01   3.8025900000E-01
  7.0621930000E-01   1.9602510000E-01   8.8025900000E-01
  2.7534820000E-02   4.1200890000E-01   9.6876440000E-01
  4.7246520000E-01   5.8799110000E-01   4.6876440000E-01
  9.7246520000E-01   9.1200890000E-01   5.3123560000E-01
  5.2753480000E-01   8.7991090000E-02   3.1235550000E-02
  3.4977500000E-01   3.3520860000E-01   9.1854890000E-01
  1.5022500000E-01   6.6479140000E-01   4.1854890000E-01
  6.5022500000E-01   8.3520860000E-01   5.8145110000E-01
  8.4977500000E-01   1.6479140000E-01   8.1451050000E-02
  6.2884470000E-01   3.7242530000E-01   2.6547910000E-01
  8.7115530000E-01   6.2757470000E-01   7.6547910000E-01
  3.7115530000E-01   8.7242530000E-01   2.3452090000E-01
  1.2884470000E-01   1.2757480000E-01   7.3452090000E-01
  7.9340940000E-01   6.0536410000E-01   1.9865940000E-01
  7.0659060000E-01   3.9463590000E-01   6.9865940000E-01
  2.0659060000E-01   1.0536410000E-01   3.0134060000E-01
  2.9340940000E-01   8.9463590000E-01   8.0134060000E-01
  4.3093120000E-01   6.3606550000E-01   9.4761390000E-01
  6.9068790000E-02   3.6393450000E-01   4.4761390000E-01
  5.6906880000E-01   1.3606550000E-01   5.5238610000E-01
  9.3093120000E-01   8.6393450000E-01   5.2386110000E-02
;
_tcod_database_code              20001831
_tcod_initial_cell_param_db_code 5000199
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/5000199.cif
_tcod_initial_coordinate_db_code 5000199
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/5000199.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    4.6223
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.05197
_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 6.1644640000E-01 5.0657320000E-01 1.8471910000E-01
C2 8.8355360000E-01 4.9342680000E-01 6.8471910000E-01
C3 3.8355360000E-01 6.5731340000E-03 3.1528090000E-01
C4 1.1644640000E-01 9.9342680000E-01 8.1528090000E-01
C5 3.6001250000E-01 5.3161590000E-01 8.2756200000E-02
C6 1.3998750000E-01 4.6838410000E-01 5.8275620000E-01
C7 6.3998750000E-01 3.1615850000E-02 4.1724380000E-01
C8 8.6001250000E-01 9.6838410000E-01 9.1724380000E-01
C9 2.2803060000E-01 3.8619330000E-01 1.7852920000E-02
C10 2.7196940000E-01 6.1380670000E-01 5.1785290000E-01
C11 7.7196940000E-01 8.8619330000E-01 4.8214710000E-01
C12 7.2803060000E-01 1.1380670000E-01 9.8214710000E-01
H1 8.0116000000E-01 3.7067260000E-01 3.3577250000E-01
H2 6.9884000000E-01 6.2932740000E-01 8.3577250000E-01
H3 1.9884000000E-01 8.7067260000E-01 1.6422750000E-01
H4 3.0116000000E-01 1.2932730000E-01 6.6422750000E-01
H5 2.2041330000E-01 5.8928660000E-01 1.6830320000E-01
H6 2.7958670000E-01 4.1071340000E-01 6.6830320000E-01
H7 7.7958670000E-01 8.9286580000E-02 3.3169680000E-01
H8 7.2041330000E-01 9.1071340000E-01 8.3169680000E-01
H9 2.9259560000E-01 7.1423320000E-01 9.2378300000E-01
H10 2.0740440000E-01 2.8576680000E-01 4.2378300000E-01
H11 7.0740440000E-01 2.1423320000E-01 5.7621700000E-01
H12 7.9259560000E-01 7.8576680000E-01 7.6217000000E-02
H13 2.0621930000E-01 3.0397490000E-01 1.1974100000E-01
H14 2.9378070000E-01 6.9602510000E-01 6.1974100000E-01
H15 7.9378070000E-01 8.0397490000E-01 3.8025900000E-01
H16 7.0621930000E-01 1.9602510000E-01 8.8025900000E-01
H17 2.7534820000E-02 4.1200890000E-01 9.6876440000E-01
H18 4.7246520000E-01 5.8799110000E-01 4.6876440000E-01
H19 9.7246520000E-01 9.1200890000E-01 5.3123560000E-01
H20 5.2753480000E-01 8.7991090000E-02 3.1235550000E-02
H21 3.4977500000E-01 3.3520860000E-01 9.1854890000E-01
H22 1.5022500000E-01 6.6479140000E-01 4.1854890000E-01
H23 6.5022500000E-01 8.3520860000E-01 5.8145110000E-01
H24 8.4977500000E-01 1.6479140000E-01 8.1451050000E-02
O1 6.2884470000E-01 3.7242530000E-01 2.6547910000E-01
O2 8.7115530000E-01 6.2757470000E-01 7.6547910000E-01
O3 3.7115530000E-01 8.7242530000E-01 2.3452090000E-01
O4 1.2884470000E-01 1.2757480000E-01 7.3452090000E-01
O5 7.9340940000E-01 6.0536410000E-01 1.9865940000E-01
O6 7.0659060000E-01 3.9463590000E-01 6.9865940000E-01
O7 2.0659060000E-01 1.0536410000E-01 3.0134060000E-01
O8 2.9340940000E-01 8.9463590000E-01 8.0134060000E-01
O9 4.3093120000E-01 6.3606550000E-01 9.4761390000E-01
O10 6.9068790000E-02 3.6393450000E-01 4.4761390000E-01
O11 5.6906880000E-01 1.3606550000E-01 5.5238610000E-01
O12 9.3093120000E-01 8.6393450000E-01 5.2386110000E-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
