#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001892.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_20001892
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 H20 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                 111.024788051951
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.51665989577273
_cell_length_b                   4.524158
_cell_length_c                   9.57399850705023
_cell_volume                     384.765
_journal_article_reference       014106
_cod_data_source_file            'data_0087.poscar.cif'
_tcod_computation_log_file
;cod-2214141       6.7141213E+00 3.6902000E+00 2.9784600E+00 5.4656100E-01 3.5250210E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  9.5082150000E+00   0.0000000000E+00   4.0082800000E-01
  0.0000000000E+00   4.5241580000E+00   0.0000000000E+00
 -3.8082300000E+00   0.0000000000E+00   8.7840100000E+00
C   H   O  
 20  20   8
Direct
  8.6872430000E-01   3.9978830000E-02   5.2861520000E-01
  1.3127570000E-01   9.6002120000E-01   4.7138480000E-01
  1.3127570000E-01   5.3997880000E-01   9.7138480000E-01
  8.6872430000E-01   4.6002120000E-01   2.8615230000E-02
  8.7039610000E-01   8.3507640000E-01   4.2008310000E-01
  1.2960390000E-01   1.6492360000E-01   5.7991690000E-01
  1.2960390000E-01   3.3507640000E-01   7.9916950000E-02
  8.7039610000E-01   6.6492360000E-01   9.2008310000E-01
  3.8116510000E-03   7.9497150000E-01   3.9264620000E-01
  9.9618840000E-01   2.0502850000E-01   6.0735380000E-01
  9.9618840000E-01   2.9497150000E-01   1.0735380000E-01
  3.8116510000E-03   7.0502850000E-01   8.9264620000E-01
  7.2945680000E-01   6.6699840000E-01   3.3374260000E-01
  2.7054320000E-01   3.3300160000E-01   6.6625740000E-01
  2.7054320000E-01   1.6699840000E-01   1.6625740000E-01
  7.2945680000E-01   8.3300160000E-01   8.3374260000E-01
  6.3192940000E-01   8.1688390000E-01   1.9117440000E-01
  3.6807060000E-01   1.8311610000E-01   8.0882560000E-01
  3.6807060000E-01   3.1688390000E-01   3.0882560000E-01
  6.3192940000E-01   6.8311610000E-01   6.9117440000E-01
  7.6747630000E-01   7.1644070000E-02   5.5283110000E-01
  2.3252370000E-01   9.2835590000E-01   4.4716890000E-01
  2.3252370000E-01   5.7164410000E-01   9.4716890000E-01
  7.6747630000E-01   4.2835590000E-01   5.2831140000E-02
  9.0088000000E-03   6.3565110000E-01   3.1038310000E-01
  9.9099120000E-01   3.6434890000E-01   6.8961690000E-01
  9.9099120000E-01   1.3565110000E-01   1.8961690000E-01
  9.0088000000E-03   8.6434890000E-01   8.1038310000E-01
  6.5946580000E-01   6.3726630000E-01   4.0127180000E-01
  3.4053420000E-01   3.6273370000E-01   5.9872820000E-01
  3.4053420000E-01   1.3726630000E-01   9.8728250000E-02
  6.5946580000E-01   8.6273370000E-01   9.0127180000E-01
  7.5406970000E-01   4.4482020000E-01   3.0330490000E-01
  2.4593030000E-01   5.5517980000E-01   6.9669510000E-01
  2.4593030000E-01   9.4482020000E-01   1.9669510000E-01
  7.5406970000E-01   5.5179830000E-02   8.0330490000E-01
  4.4497930000E-01   7.7326440000E-01   2.4480460000E-02
  5.5502070000E-01   2.2673560000E-01   9.7551950000E-01
  5.5502070000E-01   2.7326440000E-01   4.7551950000E-01
  4.4497930000E-01   7.2673560000E-01   5.2448050000E-01
  6.6548100000E-01   4.5802700000E-02   1.3917990000E-01
  3.3451900000E-01   9.5419730000E-01   8.6082010000E-01
  3.3451900000E-01   5.4580270000E-01   3.6082010000E-01
  6.6548100000E-01   4.5419730000E-01   6.3917990000E-01
  5.0209720000E-01   6.7121040000E-01   1.2145610000E-01
  4.9790280000E-01   3.2878960000E-01   8.7854390000E-01
  4.9790280000E-01   1.7121040000E-01   3.7854390000E-01
  5.0209720000E-01   8.2878960000E-01   6.2145610000E-01
;
_tcod_database_code              20001892
_tcod_initial_cell_param_db_code 2214141
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2214141.cif
_tcod_initial_coordinate_db_code 2214141
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2214141.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.6902
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.525021
_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 8.6872430000E-01 3.9978830000E-02 5.2861520000E-01
C2 1.3127570000E-01 9.6002120000E-01 4.7138480000E-01
C3 1.3127570000E-01 5.3997880000E-01 9.7138480000E-01
C4 8.6872430000E-01 4.6002120000E-01 2.8615230000E-02
C5 8.7039610000E-01 8.3507640000E-01 4.2008310000E-01
C6 1.2960390000E-01 1.6492360000E-01 5.7991690000E-01
C7 1.2960390000E-01 3.3507640000E-01 7.9916950000E-02
C8 8.7039610000E-01 6.6492360000E-01 9.2008310000E-01
C9 3.8116510000E-03 7.9497150000E-01 3.9264620000E-01
C10 9.9618840000E-01 2.0502850000E-01 6.0735380000E-01
C11 9.9618840000E-01 2.9497150000E-01 1.0735380000E-01
C12 3.8116510000E-03 7.0502850000E-01 8.9264620000E-01
C13 7.2945680000E-01 6.6699840000E-01 3.3374260000E-01
C14 2.7054320000E-01 3.3300160000E-01 6.6625740000E-01
C15 2.7054320000E-01 1.6699840000E-01 1.6625740000E-01
C16 7.2945680000E-01 8.3300160000E-01 8.3374260000E-01
C17 6.3192940000E-01 8.1688390000E-01 1.9117440000E-01
C18 3.6807060000E-01 1.8311610000E-01 8.0882560000E-01
C19 3.6807060000E-01 3.1688390000E-01 3.0882560000E-01
C20 6.3192940000E-01 6.8311610000E-01 6.9117440000E-01
H1 7.6747630000E-01 7.1644070000E-02 5.5283110000E-01
H2 2.3252370000E-01 9.2835590000E-01 4.4716890000E-01
H3 2.3252370000E-01 5.7164410000E-01 9.4716890000E-01
H4 7.6747630000E-01 4.2835590000E-01 5.2831140000E-02
H5 9.0088000000E-03 6.3565110000E-01 3.1038310000E-01
H6 9.9099120000E-01 3.6434890000E-01 6.8961690000E-01
H7 9.9099120000E-01 1.3565110000E-01 1.8961690000E-01
H8 9.0088000000E-03 8.6434890000E-01 8.1038310000E-01
H9 6.5946580000E-01 6.3726630000E-01 4.0127180000E-01
H10 3.4053420000E-01 3.6273370000E-01 5.9872820000E-01
H11 3.4053420000E-01 1.3726630000E-01 9.8728250000E-02
H12 6.5946580000E-01 8.6273370000E-01 9.0127180000E-01
H13 7.5406970000E-01 4.4482020000E-01 3.0330490000E-01
H14 2.4593030000E-01 5.5517980000E-01 6.9669510000E-01
H15 2.4593030000E-01 9.4482020000E-01 1.9669510000E-01
H16 7.5406970000E-01 5.5179830000E-02 8.0330490000E-01
H17 4.4497930000E-01 7.7326440000E-01 2.4480460000E-02
H18 5.5502070000E-01 2.2673560000E-01 9.7551950000E-01
H19 5.5502070000E-01 2.7326440000E-01 4.7551950000E-01
H20 4.4497930000E-01 7.2673560000E-01 5.2448050000E-01
O1 6.6548100000E-01 4.5802700000E-02 1.3917990000E-01
O2 3.3451900000E-01 9.5419730000E-01 8.6082010000E-01
O3 3.3451900000E-01 5.4580270000E-01 3.6082010000E-01
O4 6.6548100000E-01 4.5419730000E-01 6.3917990000E-01
O5 5.0209720000E-01 6.7121040000E-01 1.2145610000E-01
O6 4.9790280000E-01 3.2878960000E-01 8.7854390000E-01
O7 4.9790280000E-01 1.7121040000E-01 3.7854390000E-01
O8 5.0209720000E-01 8.2878960000E-01 6.2145610000E-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
