#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001882.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_20001882
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 O6'
_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                110.293227463629
_cell_angle_beta                 89.6175324812642
_cell_angle_gamma                94.2917095015561
_cell_formula_units_Z            1
_cell_length_a                   4.52344992832062
_cell_length_b                   7.83526088863287
_cell_length_c                   11.247600642437
_cell_volume                     372.771
_journal_article_reference       014106
_cod_data_source_file            'data_0077.poscar.cif'
_tcod_computation_log_file
;cod-2210917       6.6684790E+00 2.0905000E+00 3.6695900E+00 8.7635200E-01 4.5459420E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.5161750000E+00   1.9630590000E-01   1.6500490000E-01
 -9.2240580000E-01   7.7803210000E+00  -8.4177610000E-02
 -1.4460080000E-01  -3.8312330000E+00   1.0573990000E+01
C   H   O  
 20  20   6
Direct
  8.3642600000E-01   1.8289550000E-01   5.5412740000E-01
  1.6357400000E-01   8.1710450000E-01   4.4587260000E-01
  8.6821950000E-02   3.1693780000E-01   5.9328820000E-01
  9.1317800000E-01   6.8306220000E-01   4.0671180000E-01
  2.5130780000E-01   3.4489120000E-01   6.9950080000E-01
  7.4869220000E-01   6.5510880000E-01   3.0049920000E-01
  4.9643950000E-01   4.8043840000E-01   7.4841560000E-01
  5.0356050000E-01   5.1956160000E-01   2.5158440000E-01
  5.8976300000E-01   6.0852180000E-01   6.9100990000E-01
  4.1023700000E-01   3.9147820000E-01   3.0899010000E-01
  8.2218790000E-01   7.4024740000E-01   7.4181620000E-01
  1.7781210000E-01   2.5975260000E-01   2.5818380000E-01
  9.6638110000E-01   7.4648020000E-01   8.5342390000E-01
  3.3618870000E-02   2.5351980000E-01   1.4657610000E-01
  8.7777630000E-01   6.1946830000E-01   9.1172170000E-01
  1.2222370000E-01   3.8053170000E-01   8.8278300000E-02
  6.4778600000E-01   4.8816840000E-01   8.5964530000E-01
  3.5221400000E-01   5.1183160000E-01   1.4035470000E-01
  2.7930050000E-01   1.3043180000E-02   8.6007760000E-01
  7.2069950000E-01   9.8695680000E-01   1.3992240000E-01
  5.9654620000E-01   9.9284380000E-01   5.9246290000E-01
  4.0345380000E-01   7.1561870000E-03   4.0753710000E-01
  1.2927780000E-01   3.9671110000E-01   5.3252240000E-01
  8.7072220000E-01   6.0328890000E-01   4.6747760000E-01
  1.9404270000E-01   2.5828620000E-01   7.5464460000E-01
  8.0595730000E-01   7.4171380000E-01   2.4535540000E-01
  4.7504830000E-01   6.0938170000E-01   6.0710540000E-01
  5.2495170000E-01   3.9061830000E-01   3.9289460000E-01
  8.9032680000E-01   8.3564170000E-01   6.9514100000E-01
  1.0967320000E-01   1.6435830000E-01   3.0485900000E-01
  9.9318310000E-01   6.2854600000E-01   9.9772110000E-01
  6.8168660000E-03   3.7145400000E-01   2.2789010000E-03
  5.8232500000E-01   3.8886180000E-01   9.0415390000E-01
  4.1767500000E-01   6.1113820000E-01   9.5846140000E-02
  4.5902070000E-01   9.7147550000E-02   9.2136080000E-01
  5.4097930000E-01   9.0285250000E-01   7.8639240000E-02
  8.7450900000E-02   9.1285810000E-02   8.6353110000E-01
  9.1254910000E-01   9.0871420000E-01   1.3646890000E-01
  3.5108510000E-01   9.5411280000E-01   7.6287680000E-01
  6.4891490000E-01   4.5887240000E-02   2.3712320000E-01
  1.9848860000E-01   8.6938070000E-01   9.1199950000E-01
  8.0151140000E-01   1.3061930000E-01   8.8000550000E-02
  7.7294660000E-01   8.3280650000E-02   6.2943530000E-01
  2.2705340000E-01   9.1671930000E-01   3.7056470000E-01
  6.8367850000E-01   1.6064960000E-01   4.5628450000E-01
  3.1632150000E-01   8.3935040000E-01   5.4371550000E-01
;
_tcod_database_code              20001882
_tcod_initial_cell_param_db_code 2210917
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2210917.cif
_tcod_initial_coordinate_db_code 2210917
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2210917.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.0905
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.545942
_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 8.3642600000E-01 1.8289550000E-01 5.5412740000E-01
C2 1.6357400000E-01 8.1710450000E-01 4.4587260000E-01
C3 8.6821950000E-02 3.1693780000E-01 5.9328820000E-01
C4 9.1317800000E-01 6.8306220000E-01 4.0671180000E-01
C5 2.5130780000E-01 3.4489120000E-01 6.9950080000E-01
C6 7.4869220000E-01 6.5510880000E-01 3.0049920000E-01
C7 4.9643950000E-01 4.8043840000E-01 7.4841560000E-01
C8 5.0356050000E-01 5.1956160000E-01 2.5158440000E-01
C9 5.8976300000E-01 6.0852180000E-01 6.9100990000E-01
C10 4.1023700000E-01 3.9147820000E-01 3.0899010000E-01
C11 8.2218790000E-01 7.4024740000E-01 7.4181620000E-01
C12 1.7781210000E-01 2.5975260000E-01 2.5818380000E-01
C13 9.6638110000E-01 7.4648020000E-01 8.5342390000E-01
C14 3.3618870000E-02 2.5351980000E-01 1.4657610000E-01
C15 8.7777630000E-01 6.1946830000E-01 9.1172170000E-01
C16 1.2222370000E-01 3.8053170000E-01 8.8278300000E-02
C17 6.4778600000E-01 4.8816840000E-01 8.5964530000E-01
C18 3.5221400000E-01 5.1183160000E-01 1.4035470000E-01
C19 2.7930050000E-01 1.3043180000E-02 8.6007760000E-01
C20 7.2069950000E-01 9.8695680000E-01 1.3992240000E-01
H1 5.9654620000E-01 9.9284380000E-01 5.9246290000E-01
H2 4.0345380000E-01 7.1561870000E-03 4.0753710000E-01
H3 1.2927780000E-01 3.9671110000E-01 5.3252240000E-01
H4 8.7072220000E-01 6.0328890000E-01 4.6747760000E-01
H5 1.9404270000E-01 2.5828620000E-01 7.5464460000E-01
H6 8.0595730000E-01 7.4171380000E-01 2.4535540000E-01
H7 4.7504830000E-01 6.0938170000E-01 6.0710540000E-01
H8 5.2495170000E-01 3.9061830000E-01 3.9289460000E-01
H9 8.9032680000E-01 8.3564170000E-01 6.9514100000E-01
H10 1.0967320000E-01 1.6435830000E-01 3.0485900000E-01
H11 9.9318310000E-01 6.2854600000E-01 9.9772110000E-01
H12 6.8168660000E-03 3.7145400000E-01 2.2789010000E-03
H13 5.8232500000E-01 3.8886180000E-01 9.0415390000E-01
H14 4.1767500000E-01 6.1113820000E-01 9.5846140000E-02
H15 4.5902070000E-01 9.7147550000E-02 9.2136080000E-01
H16 5.4097930000E-01 9.0285250000E-01 7.8639240000E-02
H17 8.7450900000E-02 9.1285810000E-02 8.6353110000E-01
H18 9.1254910000E-01 9.0871420000E-01 1.3646890000E-01
H19 3.5108510000E-01 9.5411280000E-01 7.6287680000E-01
H20 6.4891490000E-01 4.5887240000E-02 2.3712320000E-01
O1 1.9848860000E-01 8.6938070000E-01 9.1199950000E-01
O2 8.0151140000E-01 1.3061930000E-01 8.8000550000E-02
O3 7.7294660000E-01 8.3280650000E-02 6.2943530000E-01
O4 2.2705340000E-01 9.1671930000E-01 3.7056470000E-01
O5 6.8367850000E-01 1.6064960000E-01 4.5628450000E-01
O6 3.1632150000E-01 8.3935040000E-01 5.4371550000E-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
