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#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001901.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_20001901
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            'C20 H12 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                 112.021660295373
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.91817238377482
_cell_length_b                   11.95076
_cell_length_c                   5.35066025950191
_cell_volume                     350.825
_journal_article_reference       014106
_cod_data_source_file            'data_0096.poscar.cif'
_tcod_computation_log_file
;cod-7153936       7.0892293E+00 1.5332000E+00 4.1265700E+00 8.2680100E-01 4.9533710E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.9144880000E+00   0.0000000000E+00  -2.0879670000E-01
  0.0000000000E+00   1.1950760000E+01   0.0000000000E+00
 -1.8300170000E+00   0.0000000000E+00   5.0279820000E+00
C   H   O  
 20  12   8
Direct
  4.1830900000E-01   5.2307750000E-01   5.4987570000E-02
  5.8169100000E-01   4.7692250000E-01   9.4501240000E-01
  5.8169100000E-01   2.3077510000E-02   4.4501240000E-01
  4.1830900000E-01   9.7692250000E-01   5.5498760000E-01
  3.0504250000E-01   4.8204750000E-01   2.2198080000E-01
  6.9495750000E-01   5.1795250000E-01   7.7801920000E-01
  6.9495750000E-01   9.8204750000E-01   2.7801920000E-01
  3.0504250000E-01   1.7952470000E-02   7.2198080000E-01
  1.6818600000E-01   5.7339820000E-01   2.6925620000E-01
  8.3181400000E-01   4.2660180000E-01   7.3074380000E-01
  8.3181400000E-01   7.3398250000E-02   2.3074380000E-01
  1.6818600000E-01   9.2660180000E-01   7.6925620000E-01
  1.9917840000E-01   6.6207040000E-01   1.2755480000E-01
  8.0082160000E-01   3.3792960000E-01   8.7244520000E-01
  8.0082160000E-01   1.6207040000E-01   3.7244520000E-01
  1.9917840000E-01   8.3792960000E-01   6.2755480000E-01
  3.1444090000E-01   3.6958330000E-01   3.2670640000E-01
  6.8555910000E-01   6.3041670000E-01   6.7329360000E-01
  6.8555910000E-01   8.6958330000E-01   1.7329360000E-01
  3.1444090000E-01   1.3041670000E-01   8.2670640000E-01
  5.4104100000E-02   5.7148290000E-01   3.8604460000E-01
  9.4589590000E-01   4.2851710000E-01   6.1395540000E-01
  9.4589590000E-01   7.1482890000E-02   1.1395540000E-01
  5.4104100000E-02   9.2851710000E-01   8.8604460000E-01
  1.2646770000E-01   7.4540930000E-01   9.3131960000E-02
  8.7353230000E-01   2.5459070000E-01   9.0686800000E-01
  8.7353230000E-01   2.4540930000E-01   4.0686800000E-01
  1.2646770000E-01   7.5459070000E-01   5.9313200000E-01
  4.1399780000E-01   3.0611860000E-01   2.6243290000E-01
  5.8600220000E-01   6.9388140000E-01   7.3756710000E-01
  5.8600220000E-01   8.0611860000E-01   2.3756710000E-01
  4.1399780000E-01   1.9388140000E-01   7.6243290000E-01
  3.5230060000E-01   6.3368340000E-01   9.9297580000E-01
  6.4769940000E-01   3.6631660000E-01   7.0241670000E-03
  6.4769940000E-01   1.3368340000E-01   5.0702420000E-01
  3.5230060000E-01   8.6631660000E-01   4.9297580000E-01
  2.0883250000E-01   3.4450290000E-01   4.8135980000E-01
  7.9116750000E-01   6.5549710000E-01   5.1864020000E-01
  7.9116750000E-01   8.4450290000E-01   1.8640230000E-02
  2.0883250000E-01   1.5549710000E-01   9.8135980000E-01
;
_tcod_database_code              20001901
_tcod_initial_cell_param_db_code 7153936
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/7153936.cif
_tcod_initial_coordinate_db_code 7153936
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/7153936.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    1.5332
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.953371
_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 4.1830900000E-01 5.2307750000E-01 5.4987570000E-02
C2 5.8169100000E-01 4.7692250000E-01 9.4501240000E-01
C3 5.8169100000E-01 2.3077510000E-02 4.4501240000E-01
C4 4.1830900000E-01 9.7692250000E-01 5.5498760000E-01
C5 3.0504250000E-01 4.8204750000E-01 2.2198080000E-01
C6 6.9495750000E-01 5.1795250000E-01 7.7801920000E-01
C7 6.9495750000E-01 9.8204750000E-01 2.7801920000E-01
C8 3.0504250000E-01 1.7952470000E-02 7.2198080000E-01
C9 1.6818600000E-01 5.7339820000E-01 2.6925620000E-01
C10 8.3181400000E-01 4.2660180000E-01 7.3074380000E-01
C11 8.3181400000E-01 7.3398250000E-02 2.3074380000E-01
C12 1.6818600000E-01 9.2660180000E-01 7.6925620000E-01
C13 1.9917840000E-01 6.6207040000E-01 1.2755480000E-01
C14 8.0082160000E-01 3.3792960000E-01 8.7244520000E-01
C15 8.0082160000E-01 1.6207040000E-01 3.7244520000E-01
C16 1.9917840000E-01 8.3792960000E-01 6.2755480000E-01
C17 3.1444090000E-01 3.6958330000E-01 3.2670640000E-01
C18 6.8555910000E-01 6.3041670000E-01 6.7329360000E-01
C19 6.8555910000E-01 8.6958330000E-01 1.7329360000E-01
C20 3.1444090000E-01 1.3041670000E-01 8.2670640000E-01
H1 5.4104100000E-02 5.7148290000E-01 3.8604460000E-01
H2 9.4589590000E-01 4.2851710000E-01 6.1395540000E-01
H3 9.4589590000E-01 7.1482890000E-02 1.1395540000E-01
H4 5.4104100000E-02 9.2851710000E-01 8.8604460000E-01
H5 1.2646770000E-01 7.4540930000E-01 9.3131960000E-02
H6 8.7353230000E-01 2.5459070000E-01 9.0686800000E-01
H7 8.7353230000E-01 2.4540930000E-01 4.0686800000E-01
H8 1.2646770000E-01 7.5459070000E-01 5.9313200000E-01
H9 4.1399780000E-01 3.0611860000E-01 2.6243290000E-01
H10 5.8600220000E-01 6.9388140000E-01 7.3756710000E-01
H11 5.8600220000E-01 8.0611860000E-01 2.3756710000E-01
H12 4.1399780000E-01 1.9388140000E-01 7.6243290000E-01
O1 3.5230060000E-01 6.3368340000E-01 9.9297580000E-01
O2 6.4769940000E-01 3.6631660000E-01 7.0241670000E-03
O3 6.4769940000E-01 1.3368340000E-01 5.0702420000E-01
O4 3.5230060000E-01 8.6631660000E-01 4.9297580000E-01
O5 2.0883250000E-01 3.4450290000E-01 4.8135980000E-01
O6 7.9116750000E-01 6.5549710000E-01 5.1864020000E-01
O7 7.9116750000E-01 8.4450290000E-01 1.8640230000E-02
O8 2.0883250000E-01 1.5549710000E-01 9.8135980000E-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
