#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001810.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_20001810
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            'C10 H10 O10'
_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                72.2054275994045
_cell_angle_beta                 87.9856829930354
_cell_angle_gamma                66.0251334576115
_cell_formula_units_Z            1
_cell_length_a                   5.72590376043004
_cell_length_b                   5.40782652976209
_cell_length_c                   8.87334226259763
_cell_volume                     237.789
_journal_article_reference       014106
_cod_data_source_file            'data_0005.poscar.cif'
_tcod_computation_log_file
;cod-2202320       6.7118758E+00 2.5463000E+00 3.2035800E+00 1.4642400E+00 4.6678200E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.7250270000E+00   9.9616670000E-02  -1.0781560000E-02
  2.1114650000E+00   4.9757860000E+00   1.6690420000E-01
  2.8371250000E-01   2.5417930000E+00   8.4967640000E+00
C   H   O  
 10  10  10
Direct
  5.3127100000E-01   5.4914680000E-01   3.3701360000E-01
  4.6872900000E-01   4.5085320000E-01   6.6298640000E-01
  3.8025120000E-01   4.0440970000E-01   4.0993470000E-01
  6.1974880000E-01   5.9559030000E-01   5.9006530000E-01
  3.4721850000E-01   3.6153950000E-01   5.7105300000E-01
  6.5278150000E-01   6.3846050000E-01   4.2894700000E-01
  5.3780370000E-01   6.4736430000E-01   1.6074360000E-01
  4.6219630000E-01   3.5263570000E-01   8.3925640000E-01
  2.7546490000E-01   2.6956120000E-01   3.2381940000E-01
  7.2453510000E-01   7.3043880000E-01   6.7618060000E-01
  2.3232970000E-01   2.4917970000E-01   6.2614490000E-01
  7.6767030000E-01   7.5082030000E-01   3.7385510000E-01
  7.5049020000E-01   6.8016460000E-01   9.9224360000E-01
  2.4950980000E-01   3.1983540000E-01   7.7564090000E-03
  3.2037240000E-02   1.0054920000E-01   3.2875140000E-01
  9.6796280000E-01   8.9945080000E-01   6.7124860000E-01
  6.7505310000E-02   9.0129170000E-01   1.5988820000E-01
  9.3249470000E-01   9.8708370000E-02   8.4011180000E-01
  7.7517960000E-01   9.5945120000E-02   1.5081840000E-01
  2.2482040000E-01   9.0405490000E-01   8.4918160000E-01
  3.3805880000E-01   7.7741690000E-01   6.7972520000E-02
  6.6194120000E-01   2.2258310000E-01   9.3202750000E-01
  7.7048480000E-01   6.0202220000E-01   1.1168820000E-01
  2.2951520000E-01   3.9797780000E-01   8.8831180000E-01
  3.5647750000E-01   2.2911990000E-01   1.9751050000E-01
  6.4352250000E-01   7.7088010000E-01   8.0248950000E-01
  1.0573770000E-01   1.8047190000E-01   3.9815980000E-01
  8.9426230000E-01   8.1952810000E-01   6.0184020000E-01
  9.3045720000E-01   9.7766790000E-01   2.2581540000E-01
  6.9542790000E-02   2.2332090000E-02   7.7418460000E-01
;
_tcod_database_code              20001810
_tcod_initial_cell_param_db_code 2202320
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2202320.cif
_tcod_initial_coordinate_db_code 2202320
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2202320.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.5463
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.66782
_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 5.3127100000E-01 5.4914680000E-01 3.3701360000E-01
C2 4.6872900000E-01 4.5085320000E-01 6.6298640000E-01
C3 3.8025120000E-01 4.0440970000E-01 4.0993470000E-01
C4 6.1974880000E-01 5.9559030000E-01 5.9006530000E-01
C5 3.4721850000E-01 3.6153950000E-01 5.7105300000E-01
C6 6.5278150000E-01 6.3846050000E-01 4.2894700000E-01
C7 5.3780370000E-01 6.4736430000E-01 1.6074360000E-01
C8 4.6219630000E-01 3.5263570000E-01 8.3925640000E-01
C9 2.7546490000E-01 2.6956120000E-01 3.2381940000E-01
C10 7.2453510000E-01 7.3043880000E-01 6.7618060000E-01
H1 2.3232970000E-01 2.4917970000E-01 6.2614490000E-01
H2 7.6767030000E-01 7.5082030000E-01 3.7385510000E-01
H3 7.5049020000E-01 6.8016460000E-01 9.9224360000E-01
H4 2.4950980000E-01 3.1983540000E-01 7.7564090000E-03
H5 3.2037240000E-02 1.0054920000E-01 3.2875140000E-01
H6 9.6796280000E-01 8.9945080000E-01 6.7124860000E-01
H7 6.7505310000E-02 9.0129170000E-01 1.5988820000E-01
H8 9.3249470000E-01 9.8708370000E-02 8.4011180000E-01
H9 7.7517960000E-01 9.5945120000E-02 1.5081840000E-01
H10 2.2482040000E-01 9.0405490000E-01 8.4918160000E-01
O1 3.3805880000E-01 7.7741690000E-01 6.7972520000E-02
O2 6.6194120000E-01 2.2258310000E-01 9.3202750000E-01
O3 7.7048480000E-01 6.0202220000E-01 1.1168820000E-01
O4 2.2951520000E-01 3.9797780000E-01 8.8831180000E-01
O5 3.5647750000E-01 2.2911990000E-01 1.9751050000E-01
O6 6.4352250000E-01 7.7088010000E-01 8.0248950000E-01
O7 1.0573770000E-01 1.8047190000E-01 3.9815980000E-01
O8 8.9426230000E-01 8.1952810000E-01 6.0184020000E-01
O9 9.3045720000E-01 9.7766790000E-01 2.2581540000E-01
O10 6.9542790000E-02 2.2332090000E-02 7.7418460000E-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
