#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001979.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_20001979
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            'C32 H28'
_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                 111.584880708269
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.33917148917186
_cell_length_b                   5.529953
_cell_length_c                   12.0651661811193
_cell_volume                     517.370
_journal_article_reference       014106
_cod_data_source_file            'data_0174.poscar.cif'
_tcod_computation_log_file
;cod-2014806       6.8450058E+00 2.7941000E+00 3.2739100E+00 1.3818500E-01 3.4120950E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  8.3391700000E+00   0.0000000000E+00  -4.9836650000E-03
  0.0000000000E+00   5.5299530000E+00   0.0000000000E+00
 -4.4318180000E+00   0.0000000000E+00   1.1221730000E+01
C   H  
 32  28
Direct
  8.6330490000E-01   3.3942610000E-01   1.7356760000E-01
  1.3669510000E-01   8.3942610000E-01   8.2643240000E-01
  9.9661910000E-01   4.9507080000E-01   2.1322430000E-01
  3.3808960000E-03   9.9507080000E-01   7.8677570000E-01
  1.3565580000E-01   4.9781660000E-01   1.6356690000E-01
  8.6434420000E-01   9.9781660000E-01   8.3643310000E-01
  2.4957320000E-01   6.9564130000E-01   1.8341590000E-01
  7.5042680000E-01   1.9564130000E-01   8.1658410000E-01
  3.8151270000E-01   6.9740230000E-01   1.3800380000E-01
  6.1848730000E-01   1.9740230000E-01   8.6199620000E-01
  4.0152050000E-01   5.0256190000E-01   7.0463030000E-02
  5.9847950000E-01   2.5618780000E-03   9.2953700000E-01
  2.8721940000E-01   3.0748890000E-01   4.7848910000E-02
  7.1278050000E-01   8.0748890000E-01   9.5215110000E-01
  1.5696540000E-01   3.0402050000E-01   9.4252850000E-02
  8.4303460000E-01   8.0402060000E-01   9.0574720000E-01
  8.7128690000E-01   8.2926180000E-01   2.8862680000E-01
  1.2871300000E-01   3.2926180000E-01   7.1137320000E-01
  3.4869050000E-03   6.7421000000E-01   3.0821690000E-01
  9.9651310000E-01   1.7421000000E-01   6.9178310000E-01
  1.5506450000E-01   6.6959640000E-01   4.2230440000E-01
  8.4493550000E-01   1.6959640000E-01   5.7769550000E-01
  2.6645830000E-01   4.6824370000E-01   4.5286940000E-01
  7.3354180000E-01   9.6824370000E-01   5.4713060000E-01
  4.1048880000E-01   4.6300030000E-01   5.5913430000E-01
  5.8951120000E-01   9.6300030000E-01   4.4086570000E-01
  4.4590220000E-01   6.5879460000E-01   6.3751930000E-01
  5.5409770000E-01   1.5879460000E-01   3.6248070000E-01
  3.3572330000E-01   8.5925840000E-01   6.0902570000E-01
  6.6427670000E-01   3.5925840000E-01   3.9097430000E-01
  1.9235820000E-01   8.6510410000E-01   5.0307520000E-01
  8.0764180000E-01   3.6510410000E-01   4.9692480000E-01
  8.4830400000E-01   2.1269890000E-01   1.0228560000E-01
  1.5169590000E-01   7.1269890000E-01   8.9771440000E-01
  7.6500490000E-01   3.3564450000E-01   2.1212470000E-01
  2.3499510000E-01   8.3564450000E-01   7.8787530000E-01
  2.3455680000E-01   8.4873680000E-01   2.3494420000E-01
  7.6544320000E-01   3.4873680000E-01   7.6505580000E-01
  4.6840250000E-01   8.5088420000E-01   1.5574270000E-01
  5.3159750000E-01   3.5088420000E-01   8.4425730000E-01
  5.0372850000E-01   5.0201050000E-01   3.5303930000E-02
  4.9627150000E-01   2.0104800000E-03   9.6469610000E-01
  2.9852140000E-01   1.5618690000E-01   9.9439350000E-01
  7.0147860000E-01   6.5618690000E-01   5.6065330000E-03
  7.3529900000E-02   1.4732460000E-01   7.7703710000E-02
  9.2647010000E-01   6.4732460000E-01   9.2229630000E-01
  8.6526650000E-01   9.5566260000E-01   3.5535520000E-01
  1.3473350000E-01   4.5566260000E-01   6.4464480000E-01
  7.6421950000E-01   8.3228720000E-01   2.0378690000E-01
  2.3578050000E-01   3.3228720000E-01   7.9621300000E-01
  2.4090870000E-01   3.1455550000E-01   3.9309660000E-01
  7.5909130000E-01   8.1455550000E-01   6.0690340000E-01
  4.9449030000E-01   3.0652050000E-01   5.7968400000E-01
  5.0550970000E-01   8.0652050000E-01   4.2031600000E-01
  5.5861080000E-01   6.5848320000E-01   7.1919010000E-01
  4.4138920000E-01   1.5848320000E-01   2.8080990000E-01
  3.6296010000E-01   1.3064540000E-02   6.6857150000E-01
  6.3703990000E-01   5.1306450000E-01   3.3142850000E-01
  1.1092510000E-01   2.4242430000E-02   4.8235450000E-01
  8.8907490000E-01   5.2424240000E-01   5.1764560000E-01
;
_tcod_database_code              20001979
_tcod_initial_cell_param_db_code 2014806
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2014806.cif
_tcod_initial_coordinate_db_code 2014806
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2014806.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.7941
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.412095
_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 8.6330490000E-01 3.3942610000E-01 1.7356760000E-01
C2 1.3669510000E-01 8.3942610000E-01 8.2643240000E-01
C3 9.9661910000E-01 4.9507080000E-01 2.1322430000E-01
C4 3.3808960000E-03 9.9507080000E-01 7.8677570000E-01
C5 1.3565580000E-01 4.9781660000E-01 1.6356690000E-01
C6 8.6434420000E-01 9.9781660000E-01 8.3643310000E-01
C7 2.4957320000E-01 6.9564130000E-01 1.8341590000E-01
C8 7.5042680000E-01 1.9564130000E-01 8.1658410000E-01
C9 3.8151270000E-01 6.9740230000E-01 1.3800380000E-01
C10 6.1848730000E-01 1.9740230000E-01 8.6199620000E-01
C11 4.0152050000E-01 5.0256190000E-01 7.0463030000E-02
C12 5.9847950000E-01 2.5618780000E-03 9.2953700000E-01
C13 2.8721940000E-01 3.0748890000E-01 4.7848910000E-02
C14 7.1278050000E-01 8.0748890000E-01 9.5215110000E-01
C15 1.5696540000E-01 3.0402050000E-01 9.4252850000E-02
C16 8.4303460000E-01 8.0402060000E-01 9.0574720000E-01
C17 8.7128690000E-01 8.2926180000E-01 2.8862680000E-01
C18 1.2871300000E-01 3.2926180000E-01 7.1137320000E-01
C19 3.4869050000E-03 6.7421000000E-01 3.0821690000E-01
C20 9.9651310000E-01 1.7421000000E-01 6.9178310000E-01
C21 1.5506450000E-01 6.6959640000E-01 4.2230440000E-01
C22 8.4493550000E-01 1.6959640000E-01 5.7769550000E-01
C23 2.6645830000E-01 4.6824370000E-01 4.5286940000E-01
C24 7.3354180000E-01 9.6824370000E-01 5.4713060000E-01
C25 4.1048880000E-01 4.6300030000E-01 5.5913430000E-01
C26 5.8951120000E-01 9.6300030000E-01 4.4086570000E-01
C27 4.4590220000E-01 6.5879460000E-01 6.3751930000E-01
C28 5.5409770000E-01 1.5879460000E-01 3.6248070000E-01
C29 3.3572330000E-01 8.5925840000E-01 6.0902570000E-01
C30 6.6427670000E-01 3.5925840000E-01 3.9097430000E-01
C31 1.9235820000E-01 8.6510410000E-01 5.0307520000E-01
C32 8.0764180000E-01 3.6510410000E-01 4.9692480000E-01
H1 8.4830400000E-01 2.1269890000E-01 1.0228560000E-01
H2 1.5169590000E-01 7.1269890000E-01 8.9771440000E-01
H3 7.6500490000E-01 3.3564450000E-01 2.1212470000E-01
H4 2.3499510000E-01 8.3564450000E-01 7.8787530000E-01
H5 2.3455680000E-01 8.4873680000E-01 2.3494420000E-01
H6 7.6544320000E-01 3.4873680000E-01 7.6505580000E-01
H7 4.6840250000E-01 8.5088420000E-01 1.5574270000E-01
H8 5.3159750000E-01 3.5088420000E-01 8.4425730000E-01
H9 5.0372850000E-01 5.0201050000E-01 3.5303930000E-02
H10 4.9627150000E-01 2.0104800000E-03 9.6469610000E-01
H11 2.9852140000E-01 1.5618690000E-01 9.9439350000E-01
H12 7.0147860000E-01 6.5618690000E-01 5.6065330000E-03
H13 7.3529900000E-02 1.4732460000E-01 7.7703710000E-02
H14 9.2647010000E-01 6.4732460000E-01 9.2229630000E-01
H15 8.6526650000E-01 9.5566260000E-01 3.5535520000E-01
H16 1.3473350000E-01 4.5566260000E-01 6.4464480000E-01
H17 7.6421950000E-01 8.3228720000E-01 2.0378690000E-01
H18 2.3578050000E-01 3.3228720000E-01 7.9621300000E-01
H19 2.4090870000E-01 3.1455550000E-01 3.9309660000E-01
H20 7.5909130000E-01 8.1455550000E-01 6.0690340000E-01
H21 4.9449030000E-01 3.0652050000E-01 5.7968400000E-01
H22 5.0550970000E-01 8.0652050000E-01 4.2031600000E-01
H23 5.5861080000E-01 6.5848320000E-01 7.1919010000E-01
H24 4.4138920000E-01 1.5848320000E-01 2.8080990000E-01
H25 3.6296010000E-01 1.3064540000E-02 6.6857150000E-01
H26 6.3703990000E-01 5.1306450000E-01 3.3142850000E-01
H27 1.1092510000E-01 2.4242430000E-02 4.8235450000E-01
H28 8.8907490000E-01 5.2424240000E-01 5.1764560000E-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
