#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001980.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_20001980
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 H16'
_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                 124.191658363835
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.68184427207417
_cell_length_b                   5.855982
_cell_length_c                   8.46135098664758
_cell_volume                     314.844
_journal_article_reference       014106
_cod_data_source_file            'data_0175.poscar.cif'
_tcod_computation_log_file
;cod-2100603       7.0060929E+00 2.9033000E+00 3.3498800E+00 1.0419900E-01 3.4540790E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  7.6808560000E+00   0.0000000000E+00  -1.2321740000E-01
  0.0000000000E+00   5.8559820000E+00   0.0000000000E+00
 -4.6420910000E+00   0.0000000000E+00   7.0742810000E+00
C   H  
 20  16
Direct
  8.9688430000E-02   1.9946810000E-02   3.3758980000E-01
  9.1031160000E-01   9.8005320000E-01   6.6241020000E-01
  4.1031160000E-01   5.1994680000E-01   6.6241020000E-01
  5.8968840000E-01   4.8005320000E-01   3.3758980000E-01
  1.1774680000E-01   1.6840020000E-01   2.2688230000E-01
  8.8225310000E-01   8.3159990000E-01   7.7311770000E-01
  3.8225320000E-01   6.6840010000E-01   7.7311770000E-01
  6.1774690000E-01   3.3159990000E-01   2.2688230000E-01
  4.8389180000E-02   1.0948860000E-01   3.7028460000E-02
  9.5161080000E-01   8.9051140000E-01   9.6297150000E-01
  4.5161080000E-01   6.0948860000E-01   9.6297150000E-01
  5.4838920000E-01   3.9051140000E-01   3.7028460000E-02
  7.1657160000E-02   2.5983640000E-01   9.1825850000E-01
  9.2834290000E-01   7.4016360000E-01   8.1741480000E-02
  4.2834280000E-01   7.5983640000E-01   8.1741480000E-02
  5.7165710000E-01   2.4016360000E-01   9.1825850000E-01
  9.9387270000E-01   8.0379200000E-01   2.6440270000E-01
  6.1272750000E-03   1.9620800000E-01   7.3559730000E-01
  5.0612730000E-01   3.0379200000E-01   7.3559730000E-01
  4.9387270000E-01   6.9620800000E-01   2.6440270000E-01
  1.4104490000E-01   6.9571790000E-02   4.8099790000E-01
  8.5895510000E-01   9.3042820000E-01   5.1900210000E-01
  3.5895510000E-01   5.6957180000E-01   5.1900210000E-01
  6.4104490000E-01   4.3042820000E-01   4.8099790000E-01
  1.9096760000E-01   3.3351380000E-01   2.8210990000E-01
  8.0903230000E-01   6.6648620000E-01   7.1789010000E-01
  3.0903240000E-01   8.3351380000E-01   7.1789010000E-01
  6.9096770000E-01   1.6648620000E-01   2.8210990000E-01
  1.4279500000E-01   4.2532380000E-01   9.7403650000E-01
  8.5720490000E-01   5.7467620000E-01   2.5963530000E-02
  3.5720500000E-01   9.2532380000E-01   2.5963530000E-02
  6.4279510000E-01   7.4676250000E-02   9.7403650000E-01
  9.7175230000E-01   6.8818540000E-01   3.5212900000E-01
  2.8247690000E-02   3.1181460000E-01   6.4787100000E-01
  5.2824770000E-01   1.8818540000E-01   6.4787100000E-01
  4.7175230000E-01   8.1181460000E-01   3.5212900000E-01
;
_tcod_database_code              20001980
_tcod_initial_cell_param_db_code 2100603
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2100603.cif
_tcod_initial_coordinate_db_code 2100603
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2100603.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.9033
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.454079
_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 8.9688430000E-02 1.9946810000E-02 3.3758980000E-01
C2 9.1031160000E-01 9.8005320000E-01 6.6241020000E-01
C3 4.1031160000E-01 5.1994680000E-01 6.6241020000E-01
C4 5.8968840000E-01 4.8005320000E-01 3.3758980000E-01
C5 1.1774680000E-01 1.6840020000E-01 2.2688230000E-01
C6 8.8225310000E-01 8.3159990000E-01 7.7311770000E-01
C7 3.8225320000E-01 6.6840010000E-01 7.7311770000E-01
C8 6.1774690000E-01 3.3159990000E-01 2.2688230000E-01
C9 4.8389180000E-02 1.0948860000E-01 3.7028460000E-02
C10 9.5161080000E-01 8.9051140000E-01 9.6297150000E-01
C11 4.5161080000E-01 6.0948860000E-01 9.6297150000E-01
C12 5.4838920000E-01 3.9051140000E-01 3.7028460000E-02
C13 7.1657160000E-02 2.5983640000E-01 9.1825850000E-01
C14 9.2834290000E-01 7.4016360000E-01 8.1741480000E-02
C15 4.2834280000E-01 7.5983640000E-01 8.1741480000E-02
C16 5.7165710000E-01 2.4016360000E-01 9.1825850000E-01
C17 9.9387270000E-01 8.0379200000E-01 2.6440270000E-01
C18 6.1272750000E-03 1.9620800000E-01 7.3559730000E-01
C19 5.0612730000E-01 3.0379200000E-01 7.3559730000E-01
C20 4.9387270000E-01 6.9620800000E-01 2.6440270000E-01
H1 1.4104490000E-01 6.9571790000E-02 4.8099790000E-01
H2 8.5895510000E-01 9.3042820000E-01 5.1900210000E-01
H3 3.5895510000E-01 5.6957180000E-01 5.1900210000E-01
H4 6.4104490000E-01 4.3042820000E-01 4.8099790000E-01
H5 1.9096760000E-01 3.3351380000E-01 2.8210990000E-01
H6 8.0903230000E-01 6.6648620000E-01 7.1789010000E-01
H7 3.0903240000E-01 8.3351380000E-01 7.1789010000E-01
H8 6.9096770000E-01 1.6648620000E-01 2.8210990000E-01
H9 1.4279500000E-01 4.2532380000E-01 9.7403650000E-01
H10 8.5720490000E-01 5.7467620000E-01 2.5963530000E-02
H11 3.5720500000E-01 9.2532380000E-01 2.5963530000E-02
H12 6.4279510000E-01 7.4676250000E-02 9.7403650000E-01
H13 9.7175230000E-01 6.8818540000E-01 3.5212900000E-01
H14 2.8247690000E-02 3.1181460000E-01 6.4787100000E-01
H15 5.2824770000E-01 1.8818540000E-01 6.4787100000E-01
H16 4.7175230000E-01 8.1181460000E-01 3.5212900000E-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
