#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001869.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_20001869
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 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                71.8143981202183
_cell_angle_beta                 76.1518148479759
_cell_angle_gamma                68.1171036660018
_cell_formula_units_Z            1
_cell_length_a                   6.38789486570558
_cell_length_b                   6.78541085728532
_cell_length_c                   10.8365582308713
_cell_volume                     410.039
_journal_article_reference       014106
_cod_data_source_file            'data_0064.poscar.cif'
_tcod_computation_log_file
;cod-7050194       6.6438923E+00 3.0262000E+00 3.0406600E+00 7.5425100E-01 3.7949110E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.3835160000E+00   1.8373090000E-01  -1.4888670000E-01
  2.3518150000E+00   6.3622550000E+00   1.8021660000E-01
  2.7679100000E+00   2.2942580000E+00   1.0222820000E+01
C   H   O  
 20  20  12
Direct
  1.3301420000E-01   1.8718690000E-01   3.4782080000E-02
  8.6698580000E-01   8.1281310000E-01   9.6521790000E-01
  2.3235900000E-01   3.3238510000E-01   6.7031390000E-02
  7.6764100000E-01   6.6761490000E-01   9.3296860000E-01
  1.0056820000E-01   5.7133900000E-01   2.1899470000E-01
  8.9943180000E-01   4.2866100000E-01   7.8100530000E-01
  2.8756330000E-01   6.4512300000E-01   1.8307150000E-01
  7.1243670000E-01   3.5487700000E-01   8.1692850000E-01
  3.0290730000E-01   7.8060400000E-01   2.5310820000E-01
  6.9709270000E-01   2.1939600000E-01   7.4689180000E-01
  1.3607340000E-01   8.4150020000E-01   3.5615100000E-01
  8.6392660000E-01   1.5849980000E-01   6.4384900000E-01
  9.5063040000E-01   7.6168670000E-01   3.9067400000E-01
  4.9369610000E-02   2.3831330000E-01   6.0932600000E-01
  9.3040670000E-01   6.2970540000E-01   3.2152890000E-01
  6.9593320000E-02   3.7029460000E-01   6.7847110000E-01
  6.0667310000E-01   7.2842110000E-01   5.2915260000E-01
  3.9332690000E-01   2.7157890000E-01   4.7084740000E-01
  4.5551050000E-01   7.8975290000E-01   6.5032650000E-01
  5.4448950000E-01   2.1024710000E-01   3.4967350000E-01
  3.8609550000E-01   2.3232460000E-01   1.1209210000E-01
  6.1390450000E-01   7.6767540000E-01   8.8790790000E-01
  2.7133020000E-01   4.4877870000E-01   9.7656660000E-01
  7.2866980000E-01   5.5122130000E-01   2.3433370000E-02
  4.1729750000E-01   5.9947840000E-01   1.0325420000E-01
  5.8270250000E-01   4.0052160000E-01   8.9674580000E-01
  4.4749490000E-01   8.3883930000E-01   2.2624520000E-01
  5.5250510000E-01   1.6116070000E-01   7.7375480000E-01
  1.4686860000E-01   9.4926570000E-01   4.0814560000E-01
  8.5313140000E-01   5.0734280000E-02   5.9185440000E-01
  7.9065930000E-01   5.6634040000E-01   3.4418810000E-01
  2.0934070000E-01   4.3365960000E-01   6.5581190000E-01
  6.7274370000E-01   5.4991130000E-01   5.4830860000E-01
  3.2725630000E-01   4.5008870000E-01   4.5169140000E-01
  5.0518430000E-01   7.9185840000E-01   4.4893310000E-01
  4.9481570000E-01   2.0814160000E-01   5.5106690000E-01
  1.9346180000E-01   9.8976490000E-01   9.2692130000E-01
  8.0653820000E-01   1.0235100000E-02   7.3078660000E-02
  1.8219120000E-01   7.4472950000E-01   7.6036250000E-01
  8.1780880000E-01   2.5527050000E-01   2.3963750000E-01
  2.6842240000E-01   8.2144250000E-02   9.4596550000E-01
  7.3157760000E-01   9.1785570000E-01   5.4034460000E-02
  9.4182290000E-01   1.7132620000E-01   8.6945800000E-02
  5.8177130000E-02   8.2867380000E-01   9.1305420000E-01
  5.7129760000E-02   4.4353630000E-01   1.5625660000E-01
  9.4287020000E-01   5.5646370000E-01   8.4374340000E-01
  7.9066640000E-01   8.1923290000E-01   4.9636310000E-01
  2.0933360000E-01   1.8076710000E-01   5.0363690000E-01
  2.8027400000E-01   7.1100670000E-01   6.7814340000E-01
  7.1972600000E-01   2.8899330000E-01   3.2185660000E-01
  4.8451750000E-01   8.9340830000E-01   7.1584520000E-01
  5.1548250000E-01   1.0659170000E-01   2.8415480000E-01
;
_tcod_database_code              20001869
_tcod_initial_cell_param_db_code 7050194
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/7050194.cif
_tcod_initial_coordinate_db_code 7050194
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/7050194.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.0262
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.794911
_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 1.3301420000E-01 1.8718690000E-01 3.4782080000E-02
C2 8.6698580000E-01 8.1281310000E-01 9.6521790000E-01
C3 2.3235900000E-01 3.3238510000E-01 6.7031390000E-02
C4 7.6764100000E-01 6.6761490000E-01 9.3296860000E-01
C5 1.0056820000E-01 5.7133900000E-01 2.1899470000E-01
C6 8.9943180000E-01 4.2866100000E-01 7.8100530000E-01
C7 2.8756330000E-01 6.4512300000E-01 1.8307150000E-01
C8 7.1243670000E-01 3.5487700000E-01 8.1692850000E-01
C9 3.0290730000E-01 7.8060400000E-01 2.5310820000E-01
C10 6.9709270000E-01 2.1939600000E-01 7.4689180000E-01
C11 1.3607340000E-01 8.4150020000E-01 3.5615100000E-01
C12 8.6392660000E-01 1.5849980000E-01 6.4384900000E-01
C13 9.5063040000E-01 7.6168670000E-01 3.9067400000E-01
C14 4.9369610000E-02 2.3831330000E-01 6.0932600000E-01
C15 9.3040670000E-01 6.2970540000E-01 3.2152890000E-01
C16 6.9593320000E-02 3.7029460000E-01 6.7847110000E-01
C17 6.0667310000E-01 7.2842110000E-01 5.2915260000E-01
C18 3.9332690000E-01 2.7157890000E-01 4.7084740000E-01
C19 4.5551050000E-01 7.8975290000E-01 6.5032650000E-01
C20 5.4448950000E-01 2.1024710000E-01 3.4967350000E-01
H1 3.8609550000E-01 2.3232460000E-01 1.1209210000E-01
H2 6.1390450000E-01 7.6767540000E-01 8.8790790000E-01
H3 2.7133020000E-01 4.4877870000E-01 9.7656660000E-01
H4 7.2866980000E-01 5.5122130000E-01 2.3433370000E-02
H5 4.1729750000E-01 5.9947840000E-01 1.0325420000E-01
H6 5.8270250000E-01 4.0052160000E-01 8.9674580000E-01
H7 4.4749490000E-01 8.3883930000E-01 2.2624520000E-01
H8 5.5250510000E-01 1.6116070000E-01 7.7375480000E-01
H9 1.4686860000E-01 9.4926570000E-01 4.0814560000E-01
H10 8.5313140000E-01 5.0734280000E-02 5.9185440000E-01
H11 7.9065930000E-01 5.6634040000E-01 3.4418810000E-01
H12 2.0934070000E-01 4.3365960000E-01 6.5581190000E-01
H13 6.7274370000E-01 5.4991130000E-01 5.4830860000E-01
H14 3.2725630000E-01 4.5008870000E-01 4.5169140000E-01
H15 5.0518430000E-01 7.9185840000E-01 4.4893310000E-01
H16 4.9481570000E-01 2.0814160000E-01 5.5106690000E-01
H17 1.9346180000E-01 9.8976490000E-01 9.2692130000E-01
H18 8.0653820000E-01 1.0235100000E-02 7.3078660000E-02
H19 1.8219120000E-01 7.4472950000E-01 7.6036250000E-01
H20 8.1780880000E-01 2.5527050000E-01 2.3963750000E-01
O1 2.6842240000E-01 8.2144250000E-02 9.4596550000E-01
O2 7.3157760000E-01 9.1785570000E-01 5.4034460000E-02
O3 9.4182290000E-01 1.7132620000E-01 8.6945800000E-02
O4 5.8177130000E-02 8.2867380000E-01 9.1305420000E-01
O5 5.7129760000E-02 4.4353630000E-01 1.5625660000E-01
O6 9.4287020000E-01 5.5646370000E-01 8.4374340000E-01
O7 7.9066640000E-01 8.1923290000E-01 4.9636310000E-01
O8 2.0933360000E-01 1.8076710000E-01 5.0363690000E-01
O9 2.8027400000E-01 7.1100670000E-01 6.7814340000E-01
O10 7.1972600000E-01 2.8899330000E-01 3.2185660000E-01
O11 4.8451750000E-01 8.9340830000E-01 7.1584520000E-01
O12 5.1548250000E-01 1.0659170000E-01 2.8415480000E-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
