#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001944.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_20001944
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            'C24 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                90
_cell_angle_beta                 110.287934414155
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.22347111801521
_cell_length_b                   12.02489
_cell_length_c                   8.24225302157056
_cell_volume                     392.628
_journal_article_reference       014106
_cod_data_source_file            'data_0139.poscar.cif'
_tcod_computation_log_file
;cod-4024276       7.1025522E+00 1.3028000E+00 3.8913700E+00 7.2202400E-01 4.6133940E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.2153020000E+00   0.0000000000E+00  -2.6255920000E-01
  0.0000000000E+00   1.2024890000E+01   0.0000000000E+00
 -2.3717700000E+00   0.0000000000E+00   7.8936330000E+00
C   H   O  
 24  16   8
Direct
  2.6186070000E-01   3.9936230000E-01   2.9250250000E-01
  7.3813930000E-01   6.0063770000E-01   7.0749750000E-01
  7.3813930000E-01   8.9936230000E-01   2.0749750000E-01
  2.6186070000E-01   1.0063770000E-01   7.9250250000E-01
  3.3375230000E-01   4.8457160000E-01   1.8646090000E-01
  6.6624770000E-01   5.1542840000E-01   8.1353910000E-01
  6.6624770000E-01   9.8457160000E-01   3.1353910000E-01
  3.3375230000E-01   1.5428440000E-02   6.8646090000E-01
  2.3276180000E-01   5.9486420000E-01   1.9936380000E-01
  7.6723820000E-01   4.0513580000E-01   8.0063620000E-01
  7.6723820000E-01   9.4864200000E-02   3.0063620000E-01
  2.3276180000E-01   9.0513580000E-01   6.9936380000E-01
  2.6850480000E-01   6.7718050000E-01   8.5063890000E-02
  7.3149520000E-01   3.2281950000E-01   9.1493610000E-01
  7.3149520000E-01   1.7718050000E-01   4.1493610000E-01
  2.6850480000E-01   8.2281950000E-01   5.8506390000E-01
  4.1790970000E-01   6.5207810000E-01   9.6574010000E-01
  5.8209030000E-01   3.4792190000E-01   3.4259890000E-02
  5.8209030000E-01   1.5207810000E-01   5.3425990000E-01
  4.1790970000E-01   8.4792190000E-01   4.6574010000E-01
  5.2350910000E-01   5.4245600000E-01   9.4482000000E-01
  4.7649090000E-01   4.5754400000E-01   5.5180040000E-02
  4.7649090000E-01   4.2456030000E-02   5.5518000000E-01
  5.2350910000E-01   9.5754400000E-01   4.4482000000E-01
  2.9413990000E-01   3.1248860000E-01   2.6243160000E-01
  7.0586010000E-01   6.8751140000E-01   7.3756840000E-01
  7.0586010000E-01   8.1248860000E-01   2.3756840000E-01
  2.9413990000E-01   1.8751140000E-01   7.6243160000E-01
  7.0145840000E-02   5.6255850000E-01   3.8624430000E-01
  9.2985420000E-01   4.3744150000E-01   6.1375570000E-01
  9.2985420000E-01   6.2558560000E-02   1.1375570000E-01
  7.0145840000E-02   9.3744150000E-01   8.8624430000E-01
  1.6624500000E-01   7.5936450000E-01   8.8689770000E-02
  8.3375500000E-01   2.4063550000E-01   9.1131020000E-01
  8.3375500000E-01   2.5936450000E-01   4.1131020000E-01
  1.6624500000E-01   7.4063550000E-01   5.8868980000E-01
  4.4694890000E-01   7.1877380000E-01   8.8488380000E-01
  5.5305110000E-01   2.8122620000E-01   1.1511620000E-01
  5.5305110000E-01   2.1877380000E-01   6.1511620000E-01
  4.4694890000E-01   7.8122620000E-01   3.8488380000E-01
  1.5309280000E-01   4.1867620000E-01   4.1376210000E-01
  8.4690720000E-01   5.8132380000E-01   5.8623790000E-01
  8.4690720000E-01   9.1867620000E-01   8.6237870000E-02
  1.5309280000E-01   8.1323770000E-02   9.1376210000E-01
  8.4117960000E-02   6.2730980000E-01   3.1366490000E-01
  9.1588200000E-01   3.7269020000E-01   6.8633510000E-01
  9.1588200000E-01   1.2730980000E-01   1.8633510000E-01
  8.4117960000E-02   8.7269020000E-01   8.1366490000E-01
;
_tcod_database_code              20001944
_tcod_initial_cell_param_db_code 4024276
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4024276.cif
_tcod_initial_coordinate_db_code 4024276
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4024276.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    1.3028
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.613394
_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 2.6186070000E-01 3.9936230000E-01 2.9250250000E-01
C2 7.3813930000E-01 6.0063770000E-01 7.0749750000E-01
C3 7.3813930000E-01 8.9936230000E-01 2.0749750000E-01
C4 2.6186070000E-01 1.0063770000E-01 7.9250250000E-01
C5 3.3375230000E-01 4.8457160000E-01 1.8646090000E-01
C6 6.6624770000E-01 5.1542840000E-01 8.1353910000E-01
C7 6.6624770000E-01 9.8457160000E-01 3.1353910000E-01
C8 3.3375230000E-01 1.5428440000E-02 6.8646090000E-01
C9 2.3276180000E-01 5.9486420000E-01 1.9936380000E-01
C10 7.6723820000E-01 4.0513580000E-01 8.0063620000E-01
C11 7.6723820000E-01 9.4864200000E-02 3.0063620000E-01
C12 2.3276180000E-01 9.0513580000E-01 6.9936380000E-01
C13 2.6850480000E-01 6.7718050000E-01 8.5063890000E-02
C14 7.3149520000E-01 3.2281950000E-01 9.1493610000E-01
C15 7.3149520000E-01 1.7718050000E-01 4.1493610000E-01
C16 2.6850480000E-01 8.2281950000E-01 5.8506390000E-01
C17 4.1790970000E-01 6.5207810000E-01 9.6574010000E-01
C18 5.8209030000E-01 3.4792190000E-01 3.4259890000E-02
C19 5.8209030000E-01 1.5207810000E-01 5.3425990000E-01
C20 4.1790970000E-01 8.4792190000E-01 4.6574010000E-01
C21 5.2350910000E-01 5.4245600000E-01 9.4482000000E-01
C22 4.7649090000E-01 4.5754400000E-01 5.5180040000E-02
C23 4.7649090000E-01 4.2456030000E-02 5.5518000000E-01
C24 5.2350910000E-01 9.5754400000E-01 4.4482000000E-01
H1 2.9413990000E-01 3.1248860000E-01 2.6243160000E-01
H2 7.0586010000E-01 6.8751140000E-01 7.3756840000E-01
H3 7.0586010000E-01 8.1248860000E-01 2.3756840000E-01
H4 2.9413990000E-01 1.8751140000E-01 7.6243160000E-01
H5 7.0145840000E-02 5.6255850000E-01 3.8624430000E-01
H6 9.2985420000E-01 4.3744150000E-01 6.1375570000E-01
H7 9.2985420000E-01 6.2558560000E-02 1.1375570000E-01
H8 7.0145840000E-02 9.3744150000E-01 8.8624430000E-01
H9 1.6624500000E-01 7.5936450000E-01 8.8689770000E-02
H10 8.3375500000E-01 2.4063550000E-01 9.1131020000E-01
H11 8.3375500000E-01 2.5936450000E-01 4.1131020000E-01
H12 1.6624500000E-01 7.4063550000E-01 5.8868980000E-01
H13 4.4694890000E-01 7.1877380000E-01 8.8488380000E-01
H14 5.5305110000E-01 2.8122620000E-01 1.1511620000E-01
H15 5.5305110000E-01 2.1877380000E-01 6.1511620000E-01
H16 4.4694890000E-01 7.8122620000E-01 3.8488380000E-01
O1 1.5309280000E-01 4.1867620000E-01 4.1376210000E-01
O2 8.4690720000E-01 5.8132380000E-01 5.8623790000E-01
O3 8.4690720000E-01 9.1867620000E-01 8.6237870000E-02
O4 1.5309280000E-01 8.1323770000E-02 9.1376210000E-01
O5 8.4117960000E-02 6.2730980000E-01 3.1366490000E-01
O6 9.1588200000E-01 3.7269020000E-01 6.8633510000E-01
O7 9.1588200000E-01 1.2730980000E-01 1.8633510000E-01
O8 8.4117960000E-02 8.7269020000E-01 8.1366490000E-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
