#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001956.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_20001956
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 H20 O4'
_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                84.7468623047467
_cell_angle_beta                 78.5055929722377
_cell_angle_gamma                77.4106319599571
_cell_formula_units_Z            1
_cell_length_a                   6.04753584985223
_cell_length_b                   6.43042946740422
_cell_length_c                   10.0334851306351
_cell_volume                     372.694
_journal_article_reference       014106
_cod_data_source_file            'data_0151.poscar.cif'
_tcod_computation_log_file
;cod-7151929       6.8046902E+00 2.5896000E+00 3.2295000E+00 3.2972700E-01 3.5592270E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.0471390000E+00  -1.5764270000E-02  -6.7463010000E-02
  1.4172320000E+00   6.2719000000E+00  -7.1742480000E-02
  2.1102730000E+00   5.7700680000E-01   9.7920700000E+00
C   H   O  
 22  20   4
Direct
  6.4368190000E-01   2.1084090000E-01   5.5080940000E-01
  3.5631810000E-01   7.8915910000E-01   4.4919060000E-01
  8.0690070000E-01   2.3760160000E-01   3.0815200000E-01
  1.9309930000E-01   7.6239840000E-01   6.9184800000E-01
  4.9606640000E-01   1.8390780000E-01   7.9048890000E-01
  5.0393360000E-01   8.1609220000E-01   2.0951110000E-01
  6.8335970000E-01   1.6685240000E-01   6.8338120000E-01
  3.1664030000E-01   8.3314760000E-01   3.1661880000E-01
  4.1880700000E-01   2.6799130000E-01   5.2305640000E-01
  5.8119300000E-01   7.3200870000E-01   4.7694360000E-01
  6.6657810000E-02   2.6084600000E-01   8.8619750000E-01
  9.3334220000E-01   7.3915400000E-01   1.1380250000E-01
  5.5381750000E-01   3.0745870000E-01   1.3199580000E-01
  4.4618250000E-01   6.9254130000E-01   8.6800420000E-01
  5.7490480000E-01   2.8196350000E-01   2.7944190000E-01
  4.2509520000E-01   7.1803650000E-01   7.2055810000E-01
  2.6761720000E-01   2.4529270000E-01   7.6831580000E-01
  7.3238280000E-01   7.5470730000E-01   2.3168420000E-01
  2.3296170000E-01   2.8735270000E-01   6.3406250000E-01
  7.6703830000E-01   7.1264730000E-01   3.6593750000E-01
  3.9032810000E-01   3.0024780000E-01   3.8361760000E-01
  6.0967190000E-01   6.9975220000E-01   6.1638240000E-01
  9.3046360000E-01   3.9842230000E-01   8.7043610000E-01
  6.9536430000E-02   6.0157770000E-01   1.2956390000E-01
  1.1775950000E-01   2.7564930000E-01   9.8267360000E-01
  8.8224050000E-01   7.2435070000E-01   1.7326400000E-02
  9.9269800000E-01   1.1741710000E-01   8.9722410000E-01
  7.3019960000E-03   8.8258290000E-01   1.0277590000E-01
  5.2782600000E-01   1.4756320000E-01   8.9350360000E-01
  4.7217400000E-01   8.5243680000E-01   1.0649640000E-01
  8.5651250000E-01   1.1421320000E-01   7.0165460000E-01
  1.4348750000E-01   8.8578680000E-01   2.9834540000E-01
  3.7376940000E-01   3.2759170000E-01   1.2217420000E-01
  6.2623060000E-01   6.7240830000E-01   8.7782580000E-01
  6.2231420000E-01   4.4442250000E-01   8.2328210000E-02
  3.7768580000E-01   5.5557750000E-01   9.1767180000E-01
  6.5497750000E-01   1.6759990000E-01   7.7754430000E-02
  3.4502250000E-01   8.3240010000E-01   9.2224560000E-01
  6.0182480000E-02   3.3761530000E-01   6.1238060000E-01
  9.3981750000E-01   6.6238470000E-01   3.8761940000E-01
  2.1743190000E-01   3.3333230000E-01   3.6136480000E-01
  7.8256810000E-01   6.6666770000E-01   6.3863520000E-01
  8.3405080000E-01   1.9806990000E-01   4.4545810000E-01
  1.6594920000E-01   8.0193010000E-01   5.5454190000E-01
  9.8553290000E-01   2.2945100000E-01   2.2257440000E-01
  1.4467130000E-02   7.7054900000E-01   7.7742560000E-01
;
_tcod_database_code              20001956
_tcod_initial_cell_param_db_code 7151929
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/7151929.cif
_tcod_initial_coordinate_db_code 7151929
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/7151929.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.5896
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.559227
_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 6.4368190000E-01 2.1084090000E-01 5.5080940000E-01
C2 3.5631810000E-01 7.8915910000E-01 4.4919060000E-01
C3 8.0690070000E-01 2.3760160000E-01 3.0815200000E-01
C4 1.9309930000E-01 7.6239840000E-01 6.9184800000E-01
C5 4.9606640000E-01 1.8390780000E-01 7.9048890000E-01
C6 5.0393360000E-01 8.1609220000E-01 2.0951110000E-01
C7 6.8335970000E-01 1.6685240000E-01 6.8338120000E-01
C8 3.1664030000E-01 8.3314760000E-01 3.1661880000E-01
C9 4.1880700000E-01 2.6799130000E-01 5.2305640000E-01
C10 5.8119300000E-01 7.3200870000E-01 4.7694360000E-01
C11 6.6657810000E-02 2.6084600000E-01 8.8619750000E-01
C12 9.3334220000E-01 7.3915400000E-01 1.1380250000E-01
C13 5.5381750000E-01 3.0745870000E-01 1.3199580000E-01
C14 4.4618250000E-01 6.9254130000E-01 8.6800420000E-01
C15 5.7490480000E-01 2.8196350000E-01 2.7944190000E-01
C16 4.2509520000E-01 7.1803650000E-01 7.2055810000E-01
C17 2.6761720000E-01 2.4529270000E-01 7.6831580000E-01
C18 7.3238280000E-01 7.5470730000E-01 2.3168420000E-01
C19 2.3296170000E-01 2.8735270000E-01 6.3406250000E-01
C20 7.6703830000E-01 7.1264730000E-01 3.6593750000E-01
C21 3.9032810000E-01 3.0024780000E-01 3.8361760000E-01
C22 6.0967190000E-01 6.9975220000E-01 6.1638240000E-01
H1 9.3046360000E-01 3.9842230000E-01 8.7043610000E-01
H2 6.9536430000E-02 6.0157770000E-01 1.2956390000E-01
H3 1.1775950000E-01 2.7564930000E-01 9.8267360000E-01
H4 8.8224050000E-01 7.2435070000E-01 1.7326400000E-02
H5 9.9269800000E-01 1.1741710000E-01 8.9722410000E-01
H6 7.3019960000E-03 8.8258290000E-01 1.0277590000E-01
H7 5.2782600000E-01 1.4756320000E-01 8.9350360000E-01
H8 4.7217400000E-01 8.5243680000E-01 1.0649640000E-01
H9 8.5651250000E-01 1.1421320000E-01 7.0165460000E-01
H10 1.4348750000E-01 8.8578680000E-01 2.9834540000E-01
H11 3.7376940000E-01 3.2759170000E-01 1.2217420000E-01
H12 6.2623060000E-01 6.7240830000E-01 8.7782580000E-01
H13 6.2231420000E-01 4.4442250000E-01 8.2328210000E-02
H14 3.7768580000E-01 5.5557750000E-01 9.1767180000E-01
H15 6.5497750000E-01 1.6759990000E-01 7.7754430000E-02
H16 3.4502250000E-01 8.3240010000E-01 9.2224560000E-01
H17 6.0182480000E-02 3.3761530000E-01 6.1238060000E-01
H18 9.3981750000E-01 6.6238470000E-01 3.8761940000E-01
H19 2.1743190000E-01 3.3333230000E-01 3.6136480000E-01
H20 7.8256810000E-01 6.6666770000E-01 6.3863520000E-01
O1 8.3405080000E-01 1.9806990000E-01 4.4545810000E-01
O2 1.6594920000E-01 8.0193010000E-01 5.5454190000E-01
O3 9.8553290000E-01 2.2945100000E-01 2.2257440000E-01
O4 1.4467130000E-02 7.7054900000E-01 7.7742560000E-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
