#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001931.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_20001931
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 H16 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                109.690291989907
_cell_angle_beta                 93.1896560457063
_cell_angle_gamma                91.7724347816694
_cell_formula_units_Z            1
_cell_length_a                   3.55313223716383
_cell_length_b                   9.42939523254212
_cell_length_c                   12.4751002041815
_cell_volume                     392.366
_journal_article_reference       014106
_cod_data_source_file            'data_0126.poscar.cif'
_tcod_computation_log_file
;cod-2236644       7.0033479E+00 2.1588000E+00 3.3978100E+00 6.6818500E-01 4.0659950E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  3.5515570000E+00   9.6878250000E-02  -4.2499120000E-02
 -5.4630480000E-01   9.4117520000E+00   1.8430900000E-01
 -4.3336340000E-01  -4.4643030000E+00   1.1640890000E+01
C   H   O  
 22  16   8
Direct
  9.9167380000E-01   6.6408710000E-01   2.5456890000E-01
  8.3261790000E-03   3.3591290000E-01   7.4543110000E-01
  8.7430880000E-01   6.2386890000E-01   3.5112390000E-01
  1.2569120000E-01   3.7613110000E-01   6.4887610000E-01
  6.6837380000E-01   4.9082900000E-01   3.3335620000E-01
  3.3162620000E-01   5.0917100000E-01   6.6664380000E-01
  5.6766710000E-01   3.8669240000E-01   2.2251580000E-01
  4.3233290000E-01   6.1330760000E-01   7.7748420000E-01
  3.6798010000E-01   2.4661660000E-01   2.0141310000E-01
  6.3201990000E-01   7.5338340000E-01   7.9858690000E-01
  2.9224330000E-01   1.4931250000E-01   9.0865530000E-02
  7.0775670000E-01   8.5068750000E-01   9.0913450000E-01
  3.9936180000E-01   1.9113200000E-01   9.9822850000E-01
  6.0063820000E-01   8.0886800000E-01   1.7714720000E-03
  5.9286820000E-01   3.2855350000E-01   1.6483090000E-02
  4.0713180000E-01   6.7144650000E-01   9.8351690000E-01
  6.7680700000E-01   4.2402590000E-01   1.2823110000E-01
  3.2319300000E-01   5.7597410000E-01   8.7176890000E-01
  9.6569590000E-01   7.1952860000E-01   4.7212550000E-01
  3.4304130000E-02   2.8047140000E-01   5.2787450000E-01
  2.5033010000E-01   9.4553830000E-01   6.0976720000E-01
  7.4966990000E-01   5.4461690000E-02   3.9023280000E-01
  5.8508380000E-01   4.6305500000E-01   4.0613040000E-01
  4.1491620000E-01   5.3694500000E-01   5.9386960000E-01
  2.6829520000E-01   2.2004710000E-01   2.7288760000E-01
  7.3170480000E-01   7.7995290000E-01   7.2711240000E-01
  1.4264610000E-01   4.2590120000E-02   7.6943700000E-02
  8.5735390000E-01   9.5740990000E-01   9.2305630000E-01
  3.3192370000E-01   1.1718620000E-01   9.1087840000E-01
  6.6807630000E-01   8.8281380000E-01   8.9121620000E-02
  6.8543640000E-01   3.5936330000E-01   9.4635920000E-01
  3.1456360000E-01   6.4063670000E-01   5.3640770000E-02
  4.2600450000E-01   3.9754400000E-02   6.0685130000E-01
  5.7399550000E-01   9.6024560000E-01   3.9314870000E-01
  3.9629320000E-01   8.8091050000E-01   6.5488880000E-01
  6.0370680000E-01   1.1908950000E-01   3.4511120000E-01
  9.8877510000E-01   9.8413590000E-01   6.4760240000E-01
  1.1224910000E-02   1.5864050000E-02   3.5239760000E-01
  1.7036030000E-01   8.4912940000E-01   4.8859460000E-01
  8.2963970000E-01   1.5087060000E-01   5.1140540000E-01
  8.7599230000E-01   5.5879960000E-01   1.4493550000E-01
  1.2400770000E-01   4.4120040000E-01   8.5506450000E-01
  1.8512880000E-01   7.7333330000E-01   2.5334250000E-01
  8.1487120000E-01   2.2666670000E-01   7.4665750000E-01
  8.6099180000E-01   6.8199540000E-01   5.5200780000E-01
  1.3900820000E-01   3.1800460000E-01   4.4799220000E-01
;
_tcod_database_code              20001931
_tcod_initial_cell_param_db_code 2236644
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2236644.cif
_tcod_initial_coordinate_db_code 2236644
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2236644.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.1588
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.065995
_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 9.9167380000E-01 6.6408710000E-01 2.5456890000E-01
C2 8.3261790000E-03 3.3591290000E-01 7.4543110000E-01
C3 8.7430880000E-01 6.2386890000E-01 3.5112390000E-01
C4 1.2569120000E-01 3.7613110000E-01 6.4887610000E-01
C5 6.6837380000E-01 4.9082900000E-01 3.3335620000E-01
C6 3.3162620000E-01 5.0917100000E-01 6.6664380000E-01
C7 5.6766710000E-01 3.8669240000E-01 2.2251580000E-01
C8 4.3233290000E-01 6.1330760000E-01 7.7748420000E-01
C9 3.6798010000E-01 2.4661660000E-01 2.0141310000E-01
C10 6.3201990000E-01 7.5338340000E-01 7.9858690000E-01
C11 2.9224330000E-01 1.4931250000E-01 9.0865530000E-02
C12 7.0775670000E-01 8.5068750000E-01 9.0913450000E-01
C13 3.9936180000E-01 1.9113200000E-01 9.9822850000E-01
C14 6.0063820000E-01 8.0886800000E-01 1.7714720000E-03
C15 5.9286820000E-01 3.2855350000E-01 1.6483090000E-02
C16 4.0713180000E-01 6.7144650000E-01 9.8351690000E-01
C17 6.7680700000E-01 4.2402590000E-01 1.2823110000E-01
C18 3.2319300000E-01 5.7597410000E-01 8.7176890000E-01
C19 9.6569590000E-01 7.1952860000E-01 4.7212550000E-01
C20 3.4304130000E-02 2.8047140000E-01 5.2787450000E-01
C21 2.5033010000E-01 9.4553830000E-01 6.0976720000E-01
C22 7.4966990000E-01 5.4461690000E-02 3.9023280000E-01
H1 5.8508380000E-01 4.6305500000E-01 4.0613040000E-01
H2 4.1491620000E-01 5.3694500000E-01 5.9386960000E-01
H3 2.6829520000E-01 2.2004710000E-01 2.7288760000E-01
H4 7.3170480000E-01 7.7995290000E-01 7.2711240000E-01
H5 1.4264610000E-01 4.2590120000E-02 7.6943700000E-02
H6 8.5735390000E-01 9.5740990000E-01 9.2305630000E-01
H7 3.3192370000E-01 1.1718620000E-01 9.1087840000E-01
H8 6.6807630000E-01 8.8281380000E-01 8.9121620000E-02
H9 6.8543640000E-01 3.5936330000E-01 9.4635920000E-01
H10 3.1456360000E-01 6.4063670000E-01 5.3640770000E-02
H11 4.2600450000E-01 3.9754400000E-02 6.0685130000E-01
H12 5.7399550000E-01 9.6024560000E-01 3.9314870000E-01
H13 3.9629320000E-01 8.8091050000E-01 6.5488880000E-01
H14 6.0370680000E-01 1.1908950000E-01 3.4511120000E-01
H15 9.8877510000E-01 9.8413590000E-01 6.4760240000E-01
H16 1.1224910000E-02 1.5864050000E-02 3.5239760000E-01
O1 1.7036030000E-01 8.4912940000E-01 4.8859460000E-01
O2 8.2963970000E-01 1.5087060000E-01 5.1140540000E-01
O3 8.7599230000E-01 5.5879960000E-01 1.4493550000E-01
O4 1.2400770000E-01 4.4120040000E-01 8.5506450000E-01
O5 1.8512880000E-01 7.7333330000E-01 2.5334250000E-01
O6 8.1487120000E-01 2.2666670000E-01 7.4665750000E-01
O7 8.6099180000E-01 6.8199540000E-01 5.5200780000E-01
O8 1.3900820000E-01 3.1800460000E-01 4.4799220000E-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
