#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001976.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_20001976
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            'C42 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                90.4884369745327
_cell_angle_beta                 105.097700321034
_cell_angle_gamma                95.6679965679538
_cell_formula_units_Z            1
_cell_length_a                   6.85197833792379
_cell_length_b                   8.15586950221144
_cell_length_c                   11.5645631740097
_cell_volume                     620.520
_journal_article_reference       014106
_cod_data_source_file            'data_0171.poscar.cif'
_tcod_computation_log_file
;cod-1516689       7.2149982E+00 1.1862000E+00 3.7242800E+00 1.0957400E-01 3.8338540E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.8517180000E+00   2.8284600000E-02  -5.2607730000E-02
 -8.4066170000E-01   8.1095880000E+00  -2.1465720000E-01
 -2.9259480000E+00  -1.0632320000E-01   1.1187790000E+01
C   H  
 42  28
Direct
  5.4113580000E-01   1.8904710000E-01   8.3781120000E-01
  4.5886420000E-01   8.1095290000E-01   1.6218880000E-01
  4.1229060000E-01   5.1131110000E-02   8.5399060000E-01
  5.8770940000E-01   9.4886890000E-01   1.4600940000E-01
  3.5594680000E-01   9.2032780000E-01   7.6905110000E-01
  6.4405320000E-01   7.9672260000E-02   2.3094890000E-01
  4.3073800000E-01   9.2408650000E-01   6.6761090000E-01
  5.6926200000E-01   7.5913500000E-02   3.3238910000E-01
  5.6284700000E-01   5.8907290000E-02   6.5199460000E-01
  4.3715300000E-01   9.4109270000E-01   3.4800540000E-01
  6.1638890000E-01   1.9023630000E-01   7.3602140000E-01
  3.8361110000E-01   8.0976370000E-01   2.6397860000E-01
  2.3442730000E-01   3.8880620000E-01   7.3126250000E-01
  7.6557270000E-01   6.1119380000E-01   2.6873750000E-01
  9.4123240000E-02   2.4869370000E-01   6.9593430000E-01
  9.0587670000E-01   7.5130630000E-01   3.0406570000E-01
  3.4917460000E-02   1.9021820000E-01   5.7695710000E-01
  9.6508250000E-01   8.0978190000E-01   4.2304290000E-01
  1.1409530000E-01   2.7067810000E-01   4.9019730000E-01
  8.8590470000E-01   7.2932190000E-01   5.0980270000E-01
  2.5239640000E-01   4.1153340000E-01   5.2383940000E-01
  7.4760360000E-01   5.8846660000E-01   4.7616060000E-01
  3.1063390000E-01   4.7018710000E-01   6.4316100000E-01
  6.8936610000E-01   5.2981290000E-01   3.5683900000E-01
  6.0488140000E-01   3.2657570000E-01   9.3134320000E-01
  3.9511860000E-01   6.7342430000E-01   6.8656790000E-02
  4.7194300000E-01   4.4555660000E-01   9.4528940000E-01
  5.2805700000E-01   5.5444340000E-01   5.4710600000E-02
  2.8655670000E-01   4.6315070000E-01   8.5667220000E-01
  7.1344330000E-01   5.3684920000E-01   1.4332780000E-01
  1.4786010000E-01   5.6737720000E-01   8.7999290000E-01
  8.5213990000E-01   4.3262280000E-01   1.2000710000E-01
  9.5692170000E-01   5.8189310000E-01   7.9452680000E-01
  4.3078250000E-02   4.1810690000E-01   2.0547320000E-01
  8.2594020000E-01   6.8929500000E-01   8.1306100000E-01
  1.7405980000E-01   3.1070500000E-01   1.8693900000E-01
  8.7704670000E-01   7.9181550000E-01   9.1878660000E-01
  1.2295330000E-01   2.0818450000E-01   8.1213400000E-02
  5.9401790000E-02   7.8520700000E-01   2.0943570000E-03
  9.4059820000E-01   2.1479300000E-01   9.9790560000E-01
  2.0207050000E-01   6.7377670000E-01   9.8723290000E-01
  7.9792950000E-01   3.2622330000E-01   1.2767090000E-02
  3.5162410000E-01   4.7879940000E-02   9.3168870000E-01
  6.4837600000E-01   9.5212010000E-01   6.8311320000E-02
  2.5256340000E-01   8.1704090000E-01   7.8144300000E-01
  7.4743660000E-01   1.8295910000E-01   2.1855700000E-01
  3.8515690000E-01   8.2362760000E-01   6.0089880000E-01
  6.1484310000E-01   1.7637240000E-01   3.9910120000E-01
  6.2322670000E-01   6.2767840000E-02   5.7438130000E-01
  3.7677330000E-01   9.3723220000E-01   4.2561870000E-01
  7.1480740000E-01   2.9609730000E-01   7.2197540000E-01
  2.8519260000E-01   7.0390270000E-01   2.7802460000E-01
  3.3492870000E-02   1.8377810000E-01   7.6242080000E-01
  9.6650710000E-01   8.1622190000E-01   2.3757920000E-01
  9.2799340000E-01   8.0774890000E-02   5.5220220000E-01
  7.2006580000E-02   9.1922510000E-01   4.4779780000E-01
  6.7628380000E-02   2.2416860000E-01   3.9795160000E-01
  9.3237160000E-01   7.7583140000E-01   6.0204840000E-01
  3.1464310000E-01   4.7704130000E-01   4.5791110000E-01
  6.8535690000E-01   5.2295860000E-01   5.4208890000E-01
  4.1661580000E-01   5.7991070000E-01   6.6864560000E-01
  5.8338420000E-01   4.2008930000E-01   3.3135440000E-01
  9.1789940000E-01   5.0710170000E-01   7.1274320000E-01
  8.2100630000E-02   4.9289830000E-01   2.8725680000E-01
  6.8388920000E-01   6.9895360000E-01   7.4673320000E-01
  3.1611080000E-01   3.0104640000E-01   2.5326680000E-01
  7.7032630000E-01   8.7477180000E-01   9.3231580000E-01
  2.2967370000E-01   1.2522820000E-01   6.7684220000E-02
  9.6644410000E-02   8.6500800000E-01   8.1543490000E-02
  9.0335560000E-01   1.3499200000E-01   9.1845650000E-01
;
_tcod_database_code              20001976
_tcod_initial_cell_param_db_code 1516689
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/1516689.cif
_tcod_initial_coordinate_db_code 1516689
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/1516689.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    1.1862
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.833854
_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 5.4113580000E-01 1.8904710000E-01 8.3781120000E-01
C2 4.5886420000E-01 8.1095290000E-01 1.6218880000E-01
C3 4.1229060000E-01 5.1131110000E-02 8.5399060000E-01
C4 5.8770940000E-01 9.4886890000E-01 1.4600940000E-01
C5 3.5594680000E-01 9.2032780000E-01 7.6905110000E-01
C6 6.4405320000E-01 7.9672260000E-02 2.3094890000E-01
C7 4.3073800000E-01 9.2408650000E-01 6.6761090000E-01
C8 5.6926200000E-01 7.5913500000E-02 3.3238910000E-01
C9 5.6284700000E-01 5.8907290000E-02 6.5199460000E-01
C10 4.3715300000E-01 9.4109270000E-01 3.4800540000E-01
C11 6.1638890000E-01 1.9023630000E-01 7.3602140000E-01
C12 3.8361110000E-01 8.0976370000E-01 2.6397860000E-01
C13 2.3442730000E-01 3.8880620000E-01 7.3126250000E-01
C14 7.6557270000E-01 6.1119380000E-01 2.6873750000E-01
C15 9.4123240000E-02 2.4869370000E-01 6.9593430000E-01
C16 9.0587670000E-01 7.5130630000E-01 3.0406570000E-01
C17 3.4917460000E-02 1.9021820000E-01 5.7695710000E-01
C18 9.6508250000E-01 8.0978190000E-01 4.2304290000E-01
C19 1.1409530000E-01 2.7067810000E-01 4.9019730000E-01
C20 8.8590470000E-01 7.2932190000E-01 5.0980270000E-01
C21 2.5239640000E-01 4.1153340000E-01 5.2383940000E-01
C22 7.4760360000E-01 5.8846660000E-01 4.7616060000E-01
C23 3.1063390000E-01 4.7018710000E-01 6.4316100000E-01
C24 6.8936610000E-01 5.2981290000E-01 3.5683900000E-01
C25 6.0488140000E-01 3.2657570000E-01 9.3134320000E-01
C26 3.9511860000E-01 6.7342430000E-01 6.8656790000E-02
C27 4.7194300000E-01 4.4555660000E-01 9.4528940000E-01
C28 5.2805700000E-01 5.5444340000E-01 5.4710600000E-02
C29 2.8655670000E-01 4.6315070000E-01 8.5667220000E-01
C30 7.1344330000E-01 5.3684920000E-01 1.4332780000E-01
C31 1.4786010000E-01 5.6737720000E-01 8.7999290000E-01
C32 8.5213990000E-01 4.3262280000E-01 1.2000710000E-01
C33 9.5692170000E-01 5.8189310000E-01 7.9452680000E-01
C34 4.3078250000E-02 4.1810690000E-01 2.0547320000E-01
C35 8.2594020000E-01 6.8929500000E-01 8.1306100000E-01
C36 1.7405980000E-01 3.1070500000E-01 1.8693900000E-01
C37 8.7704670000E-01 7.9181550000E-01 9.1878660000E-01
C38 1.2295330000E-01 2.0818450000E-01 8.1213400000E-02
C39 5.9401790000E-02 7.8520700000E-01 2.0943570000E-03
C40 9.4059820000E-01 2.1479300000E-01 9.9790560000E-01
C41 2.0207050000E-01 6.7377670000E-01 9.8723290000E-01
C42 7.9792950000E-01 3.2622330000E-01 1.2767090000E-02
H1 3.5162410000E-01 4.7879940000E-02 9.3168870000E-01
H2 6.4837600000E-01 9.5212010000E-01 6.8311320000E-02
H3 2.5256340000E-01 8.1704090000E-01 7.8144300000E-01
H4 7.4743660000E-01 1.8295910000E-01 2.1855700000E-01
H5 3.8515690000E-01 8.2362760000E-01 6.0089880000E-01
H6 6.1484310000E-01 1.7637240000E-01 3.9910120000E-01
H7 6.2322670000E-01 6.2767840000E-02 5.7438130000E-01
H8 3.7677330000E-01 9.3723220000E-01 4.2561870000E-01
H9 7.1480740000E-01 2.9609730000E-01 7.2197540000E-01
H10 2.8519260000E-01 7.0390270000E-01 2.7802460000E-01
H11 3.3492870000E-02 1.8377810000E-01 7.6242080000E-01
H12 9.6650710000E-01 8.1622190000E-01 2.3757920000E-01
H13 9.2799340000E-01 8.0774890000E-02 5.5220220000E-01
H14 7.2006580000E-02 9.1922510000E-01 4.4779780000E-01
H15 6.7628380000E-02 2.2416860000E-01 3.9795160000E-01
H16 9.3237160000E-01 7.7583140000E-01 6.0204840000E-01
H17 3.1464310000E-01 4.7704130000E-01 4.5791110000E-01
H18 6.8535690000E-01 5.2295860000E-01 5.4208890000E-01
H19 4.1661580000E-01 5.7991070000E-01 6.6864560000E-01
H20 5.8338420000E-01 4.2008930000E-01 3.3135440000E-01
H21 9.1789940000E-01 5.0710170000E-01 7.1274320000E-01
H22 8.2100630000E-02 4.9289830000E-01 2.8725680000E-01
H23 6.8388920000E-01 6.9895360000E-01 7.4673320000E-01
H24 3.1611080000E-01 3.0104640000E-01 2.5326680000E-01
H25 7.7032630000E-01 8.7477180000E-01 9.3231580000E-01
H26 2.2967370000E-01 1.2522820000E-01 6.7684220000E-02
H27 9.6644410000E-02 8.6500800000E-01 8.1543490000E-02
H28 9.0335560000E-01 1.3499200000E-01 9.1845650000E-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
