#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001920.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_20001920
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 H24 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                87.9345467235969
_cell_angle_beta                 80.982024548273
_cell_angle_gamma                69.4093871516039
_cell_formula_units_Z            1
_cell_length_a                   5.85652635770191
_cell_length_b                   8.51916328482391
_cell_length_c                   8.87302630526177
_cell_volume                     409.209
_journal_article_reference       014106
_cod_data_source_file            'data_0115.poscar.cif'
_tcod_computation_log_file
;cod-2235907       6.5727474E+00 3.0643000E+00 3.0614800E+00 4.5300200E-01 3.5144820E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.8545740000E+00   4.7478210000E-02   1.4356210000E-01
  2.9307340000E+00   7.9989540000E+00   6.0631680000E-02
  1.1769140000E+00  -1.5726950000E-01   8.7932210000E+00
C   H   O  
 22  24   6
Direct
  2.5300380000E-01   8.6989110000E-01   1.5239980000E-01
  7.4699620000E-01   1.3010890000E-01   8.4760020000E-01
  3.8481330000E-02   8.1618990000E-01   1.4255360000E-01
  9.6151870000E-01   1.8381010000E-01   8.5744640000E-01
  1.1917120000E-01   6.3696800000E-01   7.7646420000E-02
  8.8082880000E-01   3.6303200000E-01   9.2235360000E-01
  3.2211010000E-01   5.1952720000E-01   1.5701160000E-01
  6.7788990000E-01   4.8047280000E-01   8.4298840000E-01
  4.7053240000E-01   5.8459900000E-01   2.2406970000E-01
  5.2946760000E-01   4.1540100000E-01   7.7593030000E-01
  6.4427210000E-01   4.9192030000E-01   3.1494130000E-01
  3.5572790000E-01   5.0807970000E-01   6.8505870000E-01
  7.7475090000E-01   5.7829300000E-01   3.9731560000E-01
  2.2524910000E-01   4.2170700000E-01   6.0268440000E-01
  6.8330530000E-01   3.1981070000E-01   3.3292740000E-01
  3.1669470000E-01   6.8018930000E-01   6.6707260000E-01
  8.6411840000E-01   2.1158200000E-01   4.3186670000E-01
  1.3588160000E-01   7.8841800000E-01   5.6813330000E-01
  5.3958290000E-01   2.5051040000E-01   2.6231900000E-01
  4.6041710000E-01   7.4948960000E-01   7.3768100000E-01
  3.6061980000E-01   3.4898640000E-01   1.7622190000E-01
  6.3938020000E-01   6.5101360000E-01   8.2377810000E-01
  9.1404170000E-01   9.0573280000E-01   7.5694710000E-02
  8.5958270000E-02   9.4267230000E-02   9.2430530000E-01
  9.3939850000E-01   8.2534600000E-01   2.5932790000E-01
  6.0601500000E-02   1.7465400000E-01   7.4067210000E-01
  9.5963120000E-01   5.9690630000E-01   9.3684910000E-02
  4.0368820000E-02   4.0309370000E-01   9.0631510000E-01
  1.7891500000E-01   6.3738380000E-01   9.5481940000E-01
  8.2108500000E-01   3.6261620000E-01   4.5180550000E-02
  6.9105770000E-01   7.1448470000E-01   3.9423280000E-01
  3.0894230000E-01   2.8551530000E-01   6.0576720000E-01
  9.6887280000E-01   5.4094610000E-01   3.4858870000E-01
  3.1127180000E-02   4.5905390000E-01   6.5141130000E-01
  7.6757690000E-01   5.4231510000E-01   5.1597330000E-01
  2.3242310000E-01   4.5768490000E-01   4.8402670000E-01
  5.4375750000E-02   1.7199350000E-01   3.7196740000E-01
  9.4562420000E-01   8.2800650000E-01   6.2803260000E-01
  8.2178100000E-01   9.9139880000E-02   4.6517480000E-01
  1.7821900000E-01   9.0086010000E-01   5.3482520000E-01
  8.5814390000E-01   2.7990750000E-01   5.3491590000E-01
  1.4185610000E-01   7.2009250000E-01   4.6508410000E-01
  4.7045430000E-01   4.9001110000E-02   2.2631090000E-01
  5.2954570000E-01   9.5099890000E-01   7.7368910000E-01
  2.4658950000E-01   2.9346790000E-01   1.2850080000E-01
  7.5341050000E-01   7.0653210000E-01   8.7149920000E-01
  5.7088570000E-01   8.4267420000E-02   2.8888440000E-01
  4.2911430000E-01   9.1573260000E-01   7.1111560000E-01
  2.5777210000E-01   1.2293330000E-02   1.2795300000E-01
  7.4222790000E-01   9.8770660000E-01   8.7204700000E-01
  4.5768330000E-01   7.5432400000E-01   1.9793770000E-01
  5.4231670000E-01   2.4567600000E-01   8.0206230000E-01
;
_tcod_database_code              20001920
_tcod_initial_cell_param_db_code 2235907
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2235907.cif
_tcod_initial_coordinate_db_code 2235907
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2235907.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.0643
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.514482
_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 2.5300380000E-01 8.6989110000E-01 1.5239980000E-01
C2 7.4699620000E-01 1.3010890000E-01 8.4760020000E-01
C3 3.8481330000E-02 8.1618990000E-01 1.4255360000E-01
C4 9.6151870000E-01 1.8381010000E-01 8.5744640000E-01
C5 1.1917120000E-01 6.3696800000E-01 7.7646420000E-02
C6 8.8082880000E-01 3.6303200000E-01 9.2235360000E-01
C7 3.2211010000E-01 5.1952720000E-01 1.5701160000E-01
C8 6.7788990000E-01 4.8047280000E-01 8.4298840000E-01
C9 4.7053240000E-01 5.8459900000E-01 2.2406970000E-01
C10 5.2946760000E-01 4.1540100000E-01 7.7593030000E-01
C11 6.4427210000E-01 4.9192030000E-01 3.1494130000E-01
C12 3.5572790000E-01 5.0807970000E-01 6.8505870000E-01
C13 7.7475090000E-01 5.7829300000E-01 3.9731560000E-01
C14 2.2524910000E-01 4.2170700000E-01 6.0268440000E-01
C15 6.8330530000E-01 3.1981070000E-01 3.3292740000E-01
C16 3.1669470000E-01 6.8018930000E-01 6.6707260000E-01
C17 8.6411840000E-01 2.1158200000E-01 4.3186670000E-01
C18 1.3588160000E-01 7.8841800000E-01 5.6813330000E-01
C19 5.3958290000E-01 2.5051040000E-01 2.6231900000E-01
C20 4.6041710000E-01 7.4948960000E-01 7.3768100000E-01
C21 3.6061980000E-01 3.4898640000E-01 1.7622190000E-01
C22 6.3938020000E-01 6.5101360000E-01 8.2377810000E-01
H1 9.1404170000E-01 9.0573280000E-01 7.5694710000E-02
H2 8.5958270000E-02 9.4267230000E-02 9.2430530000E-01
H3 9.3939850000E-01 8.2534600000E-01 2.5932790000E-01
H4 6.0601500000E-02 1.7465400000E-01 7.4067210000E-01
H5 9.5963120000E-01 5.9690630000E-01 9.3684910000E-02
H6 4.0368820000E-02 4.0309370000E-01 9.0631510000E-01
H7 1.7891500000E-01 6.3738380000E-01 9.5481940000E-01
H8 8.2108500000E-01 3.6261620000E-01 4.5180550000E-02
H9 6.9105770000E-01 7.1448470000E-01 3.9423280000E-01
H10 3.0894230000E-01 2.8551530000E-01 6.0576720000E-01
H11 9.6887280000E-01 5.4094610000E-01 3.4858870000E-01
H12 3.1127180000E-02 4.5905390000E-01 6.5141130000E-01
H13 7.6757690000E-01 5.4231510000E-01 5.1597330000E-01
H14 2.3242310000E-01 4.5768490000E-01 4.8402670000E-01
H15 5.4375750000E-02 1.7199350000E-01 3.7196740000E-01
H16 9.4562420000E-01 8.2800650000E-01 6.2803260000E-01
H17 8.2178100000E-01 9.9139880000E-02 4.6517480000E-01
H18 1.7821900000E-01 9.0086010000E-01 5.3482520000E-01
H19 8.5814390000E-01 2.7990750000E-01 5.3491590000E-01
H20 1.4185610000E-01 7.2009250000E-01 4.6508410000E-01
H21 4.7045430000E-01 4.9001110000E-02 2.2631090000E-01
H22 5.2954570000E-01 9.5099890000E-01 7.7368910000E-01
H23 2.4658950000E-01 2.9346790000E-01 1.2850080000E-01
H24 7.5341050000E-01 7.0653210000E-01 8.7149920000E-01
O1 5.7088570000E-01 8.4267420000E-02 2.8888440000E-01
O2 4.2911430000E-01 9.1573260000E-01 7.1111560000E-01
O3 2.5777210000E-01 1.2293330000E-02 1.2795300000E-01
O4 7.4222790000E-01 9.8770660000E-01 8.7204700000E-01
O5 4.5768330000E-01 7.5432400000E-01 1.9793770000E-01
O6 5.4231670000E-01 2.4567600000E-01 8.0206230000E-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
