#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001873.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_20001873
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            'C22 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
_cell_angle_beta                 99.7021452540082
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.50089301016603
_cell_length_b                   6.647495
_cell_length_c                   10.3425756994501
_cell_volume                     440.558
_journal_article_reference       014106
_cod_data_source_file            'data_0068.poscar.cif'
_tcod_computation_log_file
;cod-4026603       6.3583272E+00 4.1553000E+00 2.8995700E+00 5.3955000E-01 3.4391200E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.5008930000E+00   0.0000000000E+00   3.6356100000E-04
  0.0000000000E+00   6.6474950000E+00   0.0000000000E+00
 -1.7435660000E+00   0.0000000000E+00   1.0194550000E+01
C   H   O  
 22  28   8
Direct
  7.6420420000E-01   4.8649800000E-01   1.7411570000E-01
  2.3579580000E-01   9.8649800000E-01   8.2588430000E-01
  9.2501060000E-01   6.5769630000E-01   1.9207590000E-01
  7.4989450000E-02   1.5769630000E-01   8.0792410000E-01
  8.2987460000E-01   8.0931450000E-01   8.6407470000E-02
  1.7012540000E-01   3.0931450000E-01   9.1359250000E-01
  5.9659720000E-01   7.9353780000E-01   9.3788170000E-02
  4.0340280000E-01   2.9353780000E-01   9.0621180000E-01
  5.2991710000E-01   9.4595140000E-01   1.8794770000E-01
  4.7008290000E-01   4.4595140000E-01   8.1205230000E-01
  7.6898920000E-01   3.5358190000E-01   2.9234800000E-01
  2.3101080000E-01   8.5358190000E-01   7.0765200000E-01
  9.3915420000E-01   2.2388670000E-01   3.2928550000E-01
  6.0845760000E-02   7.2388670000E-01   6.7071450000E-01
  9.4453380000E-01   9.7658230000E-02   4.3722870000E-01
  5.5466200000E-02   5.9765820000E-01   5.6277130000E-01
  7.7909520000E-01   9.8413080000E-02   5.0811940000E-01
  2.2090480000E-01   5.9841310000E-01   4.9188060000E-01
  6.0970630000E-01   2.2756990000E-01   4.7192650000E-01
  3.9029370000E-01   7.2756990000E-01   5.2807350000E-01
  6.0472620000E-01   3.5468270000E-01   3.6389900000E-01
  3.9527380000E-01   8.5468270000E-01   6.3610100000E-01
  7.9308580000E-01   3.9453510000E-01   9.0461670000E-02
  2.0691420000E-01   8.9453510000E-01   9.0953830000E-01
  9.3082220000E-01   7.2777500000E-01   2.8874320000E-01
  6.9177830000E-02   2.2777500000E-01   7.1125680000E-01
  8.8965010000E-01   9.6205740000E-01   1.0507300000E-01
  1.1034990000E-01   4.6205740000E-01   8.9492700000E-01
  5.0394330000E-01   8.1067930000E-01   9.9667530000E-01
  4.9605670000E-01   3.1067930000E-01   3.3246670000E-03
  5.6746740000E-01   9.6123360000E-02   1.5709330000E-01
  4.3253260000E-01   5.9612340000E-01   8.4290670000E-01
  6.1205940000E-01   9.1943780000E-01   2.8745530000E-01
  3.8794060000E-01   4.1943780000E-01   7.1254470000E-01
  6.7693330000E-02   2.2013560000E-01   2.7504870000E-01
  9.3230670000E-01   7.2013560000E-01   7.2495130000E-01
  7.6920220000E-02   9.9899820000E-01   4.6494330000E-01
  9.2307980000E-01   4.9899820000E-01   5.3505670000E-01
  7.8403980000E-01   9.9951780000E-01   5.9122790000E-01
  2.1596020000E-01   4.9951780000E-01   4.0877210000E-01
  4.8089020000E-01   2.2843930000E-01   5.2641100000E-01
  5.1910980000E-01   7.2843930000E-01   4.7358900000E-01
  4.7263870000E-01   4.5140930000E-01   3.3178650000E-01
  5.2736130000E-01   9.5140930000E-01   6.6821350000E-01
  8.5748320000E-01   8.6710120000E-01   9.0322470000E-01
  1.4251680000E-01   3.6710120000E-01   9.6775260000E-02
  2.2148160000E-01   6.9756380000E-01   1.8207100000E-01
  7.7851840000E-01   1.9756380000E-01   8.1792900000E-01
  2.3781310000E-01   3.9036920000E-02   1.3108160000E-01
  7.6218690000E-01   5.3903690000E-01   8.6891840000E-01
  8.7250540000E-01   7.4435720000E-01   9.5955320000E-01
  1.2749460000E-01   2.4435720000E-01   4.0446880000E-02
  1.2632410000E-01   5.7986640000E-01   1.8010990000E-01
  8.7367590000E-01   7.9866460000E-02   8.1989010000E-01
  5.6330440000E-01   5.8747900000E-01   1.3963970000E-01
  4.3669560000E-01   8.7479020000E-02   8.6036030000E-01
  3.0841660000E-01   9.3659690000E-01   1.9297620000E-01
  6.9158340000E-01   4.3659690000E-01   8.0702380000E-01
;
_tcod_database_code              20001873
_tcod_initial_cell_param_db_code 4026603
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4026603.cif
_tcod_initial_coordinate_db_code 4026603
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4026603.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    4.1553
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.43912
_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 7.6420420000E-01 4.8649800000E-01 1.7411570000E-01
C2 2.3579580000E-01 9.8649800000E-01 8.2588430000E-01
C3 9.2501060000E-01 6.5769630000E-01 1.9207590000E-01
C4 7.4989450000E-02 1.5769630000E-01 8.0792410000E-01
C5 8.2987460000E-01 8.0931450000E-01 8.6407470000E-02
C6 1.7012540000E-01 3.0931450000E-01 9.1359250000E-01
C7 5.9659720000E-01 7.9353780000E-01 9.3788170000E-02
C8 4.0340280000E-01 2.9353780000E-01 9.0621180000E-01
C9 5.2991710000E-01 9.4595140000E-01 1.8794770000E-01
C10 4.7008290000E-01 4.4595140000E-01 8.1205230000E-01
C11 7.6898920000E-01 3.5358190000E-01 2.9234800000E-01
C12 2.3101080000E-01 8.5358190000E-01 7.0765200000E-01
C13 9.3915420000E-01 2.2388670000E-01 3.2928550000E-01
C14 6.0845760000E-02 7.2388670000E-01 6.7071450000E-01
C15 9.4453380000E-01 9.7658230000E-02 4.3722870000E-01
C16 5.5466200000E-02 5.9765820000E-01 5.6277130000E-01
C17 7.7909520000E-01 9.8413080000E-02 5.0811940000E-01
C18 2.2090480000E-01 5.9841310000E-01 4.9188060000E-01
C19 6.0970630000E-01 2.2756990000E-01 4.7192650000E-01
C20 3.9029370000E-01 7.2756990000E-01 5.2807350000E-01
C21 6.0472620000E-01 3.5468270000E-01 3.6389900000E-01
C22 3.9527380000E-01 8.5468270000E-01 6.3610100000E-01
H1 7.9308580000E-01 3.9453510000E-01 9.0461670000E-02
H2 2.0691420000E-01 8.9453510000E-01 9.0953830000E-01
H3 9.3082220000E-01 7.2777500000E-01 2.8874320000E-01
H4 6.9177830000E-02 2.2777500000E-01 7.1125680000E-01
H5 8.8965010000E-01 9.6205740000E-01 1.0507300000E-01
H6 1.1034990000E-01 4.6205740000E-01 8.9492700000E-01
H7 5.0394330000E-01 8.1067930000E-01 9.9667530000E-01
H8 4.9605670000E-01 3.1067930000E-01 3.3246670000E-03
H9 5.6746740000E-01 9.6123360000E-02 1.5709330000E-01
H10 4.3253260000E-01 5.9612340000E-01 8.4290670000E-01
H11 6.1205940000E-01 9.1943780000E-01 2.8745530000E-01
H12 3.8794060000E-01 4.1943780000E-01 7.1254470000E-01
H13 6.7693330000E-02 2.2013560000E-01 2.7504870000E-01
H14 9.3230670000E-01 7.2013560000E-01 7.2495130000E-01
H15 7.6920220000E-02 9.9899820000E-01 4.6494330000E-01
H16 9.2307980000E-01 4.9899820000E-01 5.3505670000E-01
H17 7.8403980000E-01 9.9951780000E-01 5.9122790000E-01
H18 2.1596020000E-01 4.9951780000E-01 4.0877210000E-01
H19 4.8089020000E-01 2.2843930000E-01 5.2641100000E-01
H20 5.1910980000E-01 7.2843930000E-01 4.7358900000E-01
H21 4.7263870000E-01 4.5140930000E-01 3.3178650000E-01
H22 5.2736130000E-01 9.5140930000E-01 6.6821350000E-01
H23 8.5748320000E-01 8.6710120000E-01 9.0322470000E-01
H24 1.4251680000E-01 3.6710120000E-01 9.6775260000E-02
H25 2.2148160000E-01 6.9756380000E-01 1.8207100000E-01
H26 7.7851840000E-01 1.9756380000E-01 8.1792900000E-01
H27 2.3781310000E-01 3.9036920000E-02 1.3108160000E-01
H28 7.6218690000E-01 5.3903690000E-01 8.6891840000E-01
O1 8.7250540000E-01 7.4435720000E-01 9.5955320000E-01
O2 1.2749460000E-01 2.4435720000E-01 4.0446880000E-02
O3 1.2632410000E-01 5.7986640000E-01 1.8010990000E-01
O4 8.7367590000E-01 7.9866460000E-02 8.1989010000E-01
O5 5.6330440000E-01 5.8747900000E-01 1.3963970000E-01
O6 4.3669560000E-01 8.7479020000E-02 8.6036030000E-01
O7 3.0841660000E-01 9.3659690000E-01 1.9297620000E-01
O8 6.9158340000E-01 4.3659690000E-01 8.0702380000E-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
