#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001872.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_20001872
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            'C24 H32 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                 94.0517369348116
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   12.0617754027279
_cell_length_b                   6.126708
_cell_length_c                   6.4286320848648
_cell_volume                     473.882
_journal_article_reference       014106
_cod_data_source_file            'data_0067.poscar.cif'
_tcod_computation_log_file
;cod-2310129       6.3490594E+00 3.0016000E+00 3.0747400E+00 9.5175800E-01 4.0264980E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  1.2061640000E+01   0.0000000000E+00  -5.7152220000E-02
  0.0000000000E+00   6.1267080000E+00   0.0000000000E+00
 -4.2383960000E-01   0.0000000000E+00   6.4146450000E+00
C   H   O  
 24  32   8
Direct
  3.0582140000E-01   0.0000000000E+00   8.7685990000E-01
  6.9417860000E-01   0.0000000000E+00   1.2314010000E-01
  8.0582140000E-01   5.0000000000E-01   8.7685990000E-01
  1.9417860000E-01   5.0000000000E-01   1.2314010000E-01
  2.0884150000E-01   0.0000000000E+00   7.3567330000E-01
  7.9115850000E-01   0.0000000000E+00   2.6432670000E-01
  7.0884150000E-01   5.0000000000E-01   7.3567330000E-01
  2.9115850000E-01   5.0000000000E-01   2.6432670000E-01
  2.4243800000E-01   0.0000000000E+00   5.3589810000E-01
  7.5756200000E-01   0.0000000000E+00   4.6410190000E-01
  7.4243800000E-01   5.0000000000E-01   5.3589810000E-01
  2.5756200000E-01   5.0000000000E-01   4.6410190000E-01
  3.6727870000E-01   0.0000000000E+00   5.2699790000E-01
  6.3272130000E-01   0.0000000000E+00   4.7300210000E-01
  8.6727870000E-01   5.0000000000E-01   5.2699790000E-01
  1.3272130000E-01   5.0000000000E-01   4.7300210000E-01
  4.0998530000E-01   0.0000000000E+00   7.5827800000E-01
  5.9001470000E-01   0.0000000000E+00   2.4172200000E-01
  9.0998530000E-01   5.0000000000E-01   7.5827800000E-01
  9.0014670000E-02   5.0000000000E-01   2.4172200000E-01
  9.3637360000E-02   0.0000000000E+00   8.0666640000E-01
  9.0636260000E-01   0.0000000000E+00   1.9333360000E-01
  5.9363740000E-01   5.0000000000E-01   8.0666640000E-01
  4.0636260000E-01   5.0000000000E-01   1.9333360000E-01
  2.1629270000E-01   0.0000000000E+00   2.3461190000E-01
  7.8370730000E-01   0.0000000000E+00   7.6538810000E-01
  7.1629270000E-01   5.0000000000E-01   2.3461190000E-01
  2.8370730000E-01   5.0000000000E-01   7.6538810000E-01
  3.9417760000E-01   1.4263930000E-01   4.4260650000E-01
  6.0582240000E-01   8.5736070000E-01   5.5739350000E-01
  6.0582240000E-01   1.4263930000E-01   5.5739350000E-01
  3.9417760000E-01   8.5736070000E-01   4.4260650000E-01
  8.9417760000E-01   6.4263930000E-01   4.4260650000E-01
  1.0582240000E-01   3.5736070000E-01   5.5739350000E-01
  1.0582240000E-01   6.4263930000E-01   5.5739350000E-01
  8.9417760000E-01   3.5736070000E-01   4.4260650000E-01
  4.6029230000E-01   1.4310430000E-01   8.0082170000E-01
  5.3970770000E-01   8.5689570000E-01   1.9917830000E-01
  5.3970770000E-01   1.4310430000E-01   1.9917830000E-01
  4.6029230000E-01   8.5689570000E-01   8.0082170000E-01
  9.6029230000E-01   6.4310430000E-01   8.0082170000E-01
  3.9707650000E-02   3.5689570000E-01   1.9917830000E-01
  3.9707650000E-02   6.4310430000E-01   1.9917830000E-01
  9.6029230000E-01   3.5689570000E-01   8.0082170000E-01
  3.0280470000E-02   0.0000000000E+00   6.7689100000E-01
  9.6971950000E-01   0.0000000000E+00   3.2310900000E-01
  5.3028050000E-01   5.0000000000E-01   6.7689100000E-01
  4.6971950000E-01   5.0000000000E-01   3.2310900000E-01
  8.1186990000E-02   1.4366040000E-01   9.0312330000E-01
  9.1881300000E-01   8.5633960000E-01   9.6876710000E-02
  9.1881300000E-01   1.4366040000E-01   9.6876710000E-02
  8.1186990000E-02   8.5633960000E-01   9.0312330000E-01
  5.8118700000E-01   6.4366040000E-01   9.0312330000E-01
  4.1881300000E-01   3.5633960000E-01   9.6876710000E-02
  4.1881300000E-01   6.4366040000E-01   9.6876710000E-02
  5.8118700000E-01   3.5633960000E-01   9.0312330000E-01
  3.0887560000E-01   0.0000000000E+00   7.3639280000E-02
  6.9112440000E-01   0.0000000000E+00   9.2636070000E-01
  8.0887560000E-01   5.0000000000E-01   7.3639280000E-02
  1.9112440000E-01   5.0000000000E-01   9.2636070000E-01
  1.7223770000E-01   0.0000000000E+00   3.6487470000E-01
  8.2776230000E-01   0.0000000000E+00   6.3512530000E-01
  6.7223770000E-01   5.0000000000E-01   3.6487470000E-01
  3.2776230000E-01   5.0000000000E-01   6.3512530000E-01
;
_tcod_database_code              20001872
_tcod_initial_cell_param_db_code 2310129
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2310129.cif
_tcod_initial_coordinate_db_code 2310129
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2310129.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.0016
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.026498
_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 3.0582140000E-01 0.0000000000E+00 8.7685990000E-01
C2 6.9417860000E-01 0.0000000000E+00 1.2314010000E-01
C3 8.0582140000E-01 5.0000000000E-01 8.7685990000E-01
C4 1.9417860000E-01 5.0000000000E-01 1.2314010000E-01
C5 2.0884150000E-01 0.0000000000E+00 7.3567330000E-01
C6 7.9115850000E-01 0.0000000000E+00 2.6432670000E-01
C7 7.0884150000E-01 5.0000000000E-01 7.3567330000E-01
C8 2.9115850000E-01 5.0000000000E-01 2.6432670000E-01
C9 2.4243800000E-01 0.0000000000E+00 5.3589810000E-01
C10 7.5756200000E-01 0.0000000000E+00 4.6410190000E-01
C11 7.4243800000E-01 5.0000000000E-01 5.3589810000E-01
C12 2.5756200000E-01 5.0000000000E-01 4.6410190000E-01
C13 3.6727870000E-01 0.0000000000E+00 5.2699790000E-01
C14 6.3272130000E-01 0.0000000000E+00 4.7300210000E-01
C15 8.6727870000E-01 5.0000000000E-01 5.2699790000E-01
C16 1.3272130000E-01 5.0000000000E-01 4.7300210000E-01
C17 4.0998530000E-01 0.0000000000E+00 7.5827800000E-01
C18 5.9001470000E-01 0.0000000000E+00 2.4172200000E-01
C19 9.0998530000E-01 5.0000000000E-01 7.5827800000E-01
C20 9.0014670000E-02 5.0000000000E-01 2.4172200000E-01
C21 9.3637360000E-02 0.0000000000E+00 8.0666640000E-01
C22 9.0636260000E-01 0.0000000000E+00 1.9333360000E-01
C23 5.9363740000E-01 5.0000000000E-01 8.0666640000E-01
C24 4.0636260000E-01 5.0000000000E-01 1.9333360000E-01
H1 2.1629270000E-01 0.0000000000E+00 2.3461190000E-01
H2 7.8370730000E-01 0.0000000000E+00 7.6538810000E-01
H3 7.1629270000E-01 5.0000000000E-01 2.3461190000E-01
H4 2.8370730000E-01 5.0000000000E-01 7.6538810000E-01
H5 3.9417760000E-01 1.4263930000E-01 4.4260650000E-01
H6 6.0582240000E-01 8.5736070000E-01 5.5739350000E-01
H7 6.0582240000E-01 1.4263930000E-01 5.5739350000E-01
H8 3.9417760000E-01 8.5736070000E-01 4.4260650000E-01
H9 8.9417760000E-01 6.4263930000E-01 4.4260650000E-01
H10 1.0582240000E-01 3.5736070000E-01 5.5739350000E-01
H11 1.0582240000E-01 6.4263930000E-01 5.5739350000E-01
H12 8.9417760000E-01 3.5736070000E-01 4.4260650000E-01
H13 4.6029230000E-01 1.4310430000E-01 8.0082170000E-01
H14 5.3970770000E-01 8.5689570000E-01 1.9917830000E-01
H15 5.3970770000E-01 1.4310430000E-01 1.9917830000E-01
H16 4.6029230000E-01 8.5689570000E-01 8.0082170000E-01
H17 9.6029230000E-01 6.4310430000E-01 8.0082170000E-01
H18 3.9707650000E-02 3.5689570000E-01 1.9917830000E-01
H19 3.9707650000E-02 6.4310430000E-01 1.9917830000E-01
H20 9.6029230000E-01 3.5689570000E-01 8.0082170000E-01
H21 3.0280470000E-02 0.0000000000E+00 6.7689100000E-01
H22 9.6971950000E-01 0.0000000000E+00 3.2310900000E-01
H23 5.3028050000E-01 5.0000000000E-01 6.7689100000E-01
H24 4.6971950000E-01 5.0000000000E-01 3.2310900000E-01
H25 8.1186990000E-02 1.4366040000E-01 9.0312330000E-01
H26 9.1881300000E-01 8.5633960000E-01 9.6876710000E-02
H27 9.1881300000E-01 1.4366040000E-01 9.6876710000E-02
H28 8.1186990000E-02 8.5633960000E-01 9.0312330000E-01
H29 5.8118700000E-01 6.4366040000E-01 9.0312330000E-01
H30 4.1881300000E-01 3.5633960000E-01 9.6876710000E-02
H31 4.1881300000E-01 6.4366040000E-01 9.6876710000E-02
H32 5.8118700000E-01 3.5633960000E-01 9.0312330000E-01
O1 3.0887560000E-01 0.0000000000E+00 7.3639280000E-02
O2 6.9112440000E-01 0.0000000000E+00 9.2636070000E-01
O3 8.0887560000E-01 5.0000000000E-01 7.3639280000E-02
O4 1.9112440000E-01 5.0000000000E-01 9.2636070000E-01
O5 1.7223770000E-01 0.0000000000E+00 3.6487470000E-01
O6 8.2776230000E-01 0.0000000000E+00 6.3512530000E-01
O7 6.7223770000E-01 5.0000000000E-01 3.6487470000E-01
O8 3.2776230000E-01 5.0000000000E-01 6.3512530000E-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
