#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001906.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_20001906
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            'C20 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                90.0000006895074
_cell_angle_beta                 91.6470361627585
_cell_angle_gamma                90.0000003344199
_cell_formula_units_Z            1
_cell_length_a                   8.23260632651952
_cell_length_b                   4.888561
_cell_length_c                   10.3494453264289
_cell_volume                     416.348
_journal_article_reference       014106
_cod_data_source_file            'data_0101.poscar.cif'
_tcod_computation_log_file
;cod-4028710       6.2076334E+00 4.6711000E+00 2.7263400E+00 4.7297000E-01 3.1993100E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  8.2314760000E+00  -2.3198680000E-08   1.3641770000E-01
 -1.4259750000E-08   4.8885610000E+00  -3.0169320000E-08
 -4.6884920000E-01  -6.2109540000E-08   1.0338820000E+01
C   H   O  
 20  28   8
Direct
  5.9777710000E-01   8.6678700000E-01   1.7715020000E-01
  4.0222300000E-01   3.6678710000E-01   8.2284970000E-01
  6.2579120000E-01   8.1632220000E-01   5.3315680000E-02
  3.7420880000E-01   3.1632220000E-01   9.4668440000E-01
  7.6338220000E-01   6.3805100000E-01   1.2961520000E-02
  2.3661780000E-01   1.3805090000E-01   9.8703850000E-01
  8.9039540000E-01   6.1600810000E-01   1.2094740000E-01
  1.0960460000E-01   1.1600810000E-01   8.7905260000E-01
  8.2538980000E-01   5.7890260000E-01   2.5630310000E-01
  1.7461020000E-01   7.8902570000E-02   7.4369690000E-01
  9.6427570000E-01   6.8785710000E-01   3.4436920000E-01
  3.5724330000E-02   1.8785720000E-01   6.5563080000E-01
  5.3964600000E-02   8.8997200000E-01   2.5509700000E-01
  9.4603540000E-01   3.8997200000E-01   7.4490300000E-01
  2.4446380000E-01   5.9463670000E-01   3.5509630000E-01
  7.5553630000E-01   9.4636720000E-02   6.4490360000E-01
  3.0344530000E-01   7.4429010000E-01   4.7690470000E-01
  6.9655470000E-01   2.4429010000E-01   5.2309530000E-01
  3.5967930000E-01   3.7184990000E-01   3.1550060000E-01
  6.4032070000E-01   8.7184990000E-01   6.8449940000E-01
  4.9942510000E-01   9.9063090000E-01   2.1092570000E-01
  5.0057490000E-01   4.9063090000E-01   7.8907440000E-01
  5.4833400000E-01   9.1156560000E-01   9.8016190000E-01
  4.5166590000E-01   4.1156560000E-01   1.9838170000E-02
  8.2138420000E-01   7.2508730000E-01   9.2897280000E-01
  1.7861580000E-01   2.2508730000E-01   7.1027200000E-02
  7.2374320000E-01   4.3186560000E-01   9.8418390000E-01
  2.7625680000E-01   9.3186560000E-01   1.5816120000E-02
  9.7828460000E-01   4.5494760000E-01   1.0167010000E-01
  2.1715450000E-02   9.5494750000E-01   8.9832990000E-01
  7.8952130000E-01   3.6804190000E-01   2.7594230000E-01
  2.1047870000E-01   8.6804190000E-01   7.2405770000E-01
  9.2101600000E-01   7.8256120000E-01   4.3224420000E-01
  7.8984070000E-02   2.8256130000E-01   5.6775580000E-01
  5.8944300000E-02   1.0115060000E-01   2.8715230000E-01
  9.4105570000E-01   6.0115070000E-01   7.1284780000E-01
  4.2484470000E-01   8.2651710000E-01   4.6227980000E-01
  5.7515530000E-01   3.2651710000E-01   5.3772020000E-01
  3.0943640000E-01   6.0194540000E-01   5.5830340000E-01
  6.9056360000E-01   1.0194550000E-01   4.4169660000E-01
  2.2177520000E-01   9.1222910000E-01   4.9922430000E-01
  7.7822480000E-01   4.1222910000E-01   5.0077570000E-01
  3.1506250000E-01   2.7517900000E-01   2.2704770000E-01
  6.8493750000E-01   7.7517900000E-01   7.7295230000E-01
  3.6998820000E-01   2.1917280000E-01   3.9165880000E-01
  6.3001190000E-01   7.1917280000E-01   6.0834120000E-01
  4.7933670000E-01   4.5948200000E-01   3.0087740000E-01
  5.2066330000E-01   9.5948200000E-01   6.9912260000E-01
  6.8772740000E-01   7.6179500000E-01   2.8261700000E-01
  3.1227260000E-01   2.6179500000E-01   7.1738300000E-01
  9.7497220000E-01   8.8160600000E-01   1.3197070000E-01
  2.5027730000E-02   3.8160590000E-01   8.6802930000E-01
  8.2670270000E-02   4.7628220000E-01   3.7582120000E-01
  9.1732980000E-01   9.7628220000E-01   6.2417870000E-01
  2.1792130000E-01   7.7923370000E-01   2.4775910000E-01
  7.8207870000E-01   2.7923370000E-01   7.5224080000E-01
;
_tcod_database_code              20001906
_tcod_initial_cell_param_db_code 4028710
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4028710.cif
_tcod_initial_coordinate_db_code 4028710
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4028710.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    4.6711
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.19931
_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 5.9777710000E-01 8.6678700000E-01 1.7715020000E-01
C2 4.0222300000E-01 3.6678710000E-01 8.2284970000E-01
C3 6.2579120000E-01 8.1632220000E-01 5.3315680000E-02
C4 3.7420880000E-01 3.1632220000E-01 9.4668440000E-01
C5 7.6338220000E-01 6.3805100000E-01 1.2961520000E-02
C6 2.3661780000E-01 1.3805090000E-01 9.8703850000E-01
C7 8.9039540000E-01 6.1600810000E-01 1.2094740000E-01
C8 1.0960460000E-01 1.1600810000E-01 8.7905260000E-01
C9 8.2538980000E-01 5.7890260000E-01 2.5630310000E-01
C10 1.7461020000E-01 7.8902570000E-02 7.4369690000E-01
C11 9.6427570000E-01 6.8785710000E-01 3.4436920000E-01
C12 3.5724330000E-02 1.8785720000E-01 6.5563080000E-01
C13 5.3964600000E-02 8.8997200000E-01 2.5509700000E-01
C14 9.4603540000E-01 3.8997200000E-01 7.4490300000E-01
C15 2.4446380000E-01 5.9463670000E-01 3.5509630000E-01
C16 7.5553630000E-01 9.4636720000E-02 6.4490360000E-01
C17 3.0344530000E-01 7.4429010000E-01 4.7690470000E-01
C18 6.9655470000E-01 2.4429010000E-01 5.2309530000E-01
C19 3.5967930000E-01 3.7184990000E-01 3.1550060000E-01
C20 6.4032070000E-01 8.7184990000E-01 6.8449940000E-01
H1 4.9942510000E-01 9.9063090000E-01 2.1092570000E-01
H2 5.0057490000E-01 4.9063090000E-01 7.8907440000E-01
H3 5.4833400000E-01 9.1156560000E-01 9.8016190000E-01
H4 4.5166590000E-01 4.1156560000E-01 1.9838170000E-02
H5 8.2138420000E-01 7.2508730000E-01 9.2897280000E-01
H6 1.7861580000E-01 2.2508730000E-01 7.1027200000E-02
H7 7.2374320000E-01 4.3186560000E-01 9.8418390000E-01
H8 2.7625680000E-01 9.3186560000E-01 1.5816120000E-02
H9 9.7828460000E-01 4.5494760000E-01 1.0167010000E-01
H10 2.1715450000E-02 9.5494750000E-01 8.9832990000E-01
H11 7.8952130000E-01 3.6804190000E-01 2.7594230000E-01
H12 2.1047870000E-01 8.6804190000E-01 7.2405770000E-01
H13 9.2101600000E-01 7.8256120000E-01 4.3224420000E-01
H14 7.8984070000E-02 2.8256130000E-01 5.6775580000E-01
H15 5.8944300000E-02 1.0115060000E-01 2.8715230000E-01
H16 9.4105570000E-01 6.0115070000E-01 7.1284780000E-01
H17 4.2484470000E-01 8.2651710000E-01 4.6227980000E-01
H18 5.7515530000E-01 3.2651710000E-01 5.3772020000E-01
H19 3.0943640000E-01 6.0194540000E-01 5.5830340000E-01
H20 6.9056360000E-01 1.0194550000E-01 4.4169660000E-01
H21 2.2177520000E-01 9.1222910000E-01 4.9922430000E-01
H22 7.7822480000E-01 4.1222910000E-01 5.0077570000E-01
H23 3.1506250000E-01 2.7517900000E-01 2.2704770000E-01
H24 6.8493750000E-01 7.7517900000E-01 7.7295230000E-01
H25 3.6998820000E-01 2.1917280000E-01 3.9165880000E-01
H26 6.3001190000E-01 7.1917280000E-01 6.0834120000E-01
H27 4.7933670000E-01 4.5948200000E-01 3.0087740000E-01
H28 5.2066330000E-01 9.5948200000E-01 6.9912260000E-01
O1 6.8772740000E-01 7.6179500000E-01 2.8261700000E-01
O2 3.1227260000E-01 2.6179500000E-01 7.1738300000E-01
O3 9.7497220000E-01 8.8160600000E-01 1.3197070000E-01
O4 2.5027730000E-02 3.8160590000E-01 8.6802930000E-01
O5 8.2670270000E-02 4.7628220000E-01 3.7582120000E-01
O6 9.1732980000E-01 9.7628220000E-01 6.2417870000E-01
O7 2.1792130000E-01 7.7923370000E-01 2.4775910000E-01
O8 7.8207870000E-01 2.7923370000E-01 7.5224080000E-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
