#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001975.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_20001975
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 H34'
_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                97.8666191539656
_cell_angle_beta                 97.078620166654
_cell_angle_gamma                97.5457963181322
_cell_formula_units_Z            1
_cell_length_a                   5.91275249078411
_cell_length_b                   8.72667612633741
_cell_length_c                   10.2779387394659
_cell_volume                     515.376
_journal_article_reference       014106
_cod_data_source_file            'data_0170.poscar.cif'
_tcod_computation_log_file
;cod-1505461       6.5854369E+00 3.7980000E+00 3.0429400E+00 6.0667000E-02 3.1036070E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.9124560000E+00   4.0036880000E-02  -4.3624690000E-02
 -1.2048160000E+00   8.6430370000E+00  -3.4728040000E-02
 -1.1817020000E+00  -1.5445030000E+00   1.0092280000E+01
C   H  
 32  34
Direct
  5.0815770000E-02   3.1272110000E-01   1.9697880000E-01
  9.4918420000E-01   6.8727890000E-01   8.0302120000E-01
  2.5558180000E-03   2.0494510000E-01   6.0235190000E-02
  9.9744420000E-01   7.9505490000E-01   9.3976480000E-01
  2.4415740000E-01   2.2025250000E-01   1.0712130000E-02
  7.5584260000E-01   7.7974750000E-01   9.8928790000E-01
  4.0056480000E-01   3.3356960000E-01   1.2580500000E-01
  5.9943520000E-01   6.6643040000E-01   8.7419500000E-01
  3.3263470000E-01   4.9963740000E-01   1.2396040000E-01
  6.6736540000E-01   5.0036260000E-01   8.7603960000E-01
  9.2983530000E-02   4.8569810000E-01   1.7531490000E-01
  9.0701650000E-01   5.1430190000E-01   8.2468510000E-01
  3.0046980000E-01   2.8611640000E-01   2.5153370000E-01
  6.9953020000E-01   7.1388360000E-01   7.4846630000E-01
  3.1744590000E-01   1.1914240000E-01   2.7855160000E-01
  6.8255410000E-01   8.8085760000E-01   7.2144840000E-01
  5.1147400000E-01   4.7723300000E-02   2.5618260000E-01
  4.8852600000E-01   9.5227670000E-01   7.4381740000E-01
  5.4027980000E-01   9.0559170000E-01   2.9975550000E-01
  4.5972020000E-01   9.4408330000E-02   7.0024450000E-01
  3.7372890000E-01   8.3097430000E-01   3.6455460000E-01
  6.2627120000E-01   1.6902570000E-01   6.3544540000E-01
  1.7417030000E-01   8.9654460000E-01   3.8110910000E-01
  8.2582970000E-01   1.0345530000E-01   6.1889090000E-01
  1.4709390000E-01   3.9420890000E-02   3.3909880000E-01
  8.5290610000E-01   9.6057910000E-01   6.6090120000E-01
  4.0408780000E-01   3.9755610000E-01   3.8000600000E-01
  5.9591220000E-01   6.0244390000E-01   6.1999400000E-01
  2.7358930000E-01   4.2522050000E-01   4.8353360000E-01
  7.2641070000E-01   5.7477950000E-01   5.1646640000E-01
  6.3231830000E-01   4.7436660000E-01   3.9915760000E-01
  3.6768170000E-01   5.2563340000E-01   6.0084240000E-01
  9.2149230000E-01   2.8843580000E-01   2.6117700000E-01
  7.8507660000E-02   7.1156420000E-01   7.3882300000E-01
  8.6874360000E-01   2.3952670000E-01   9.9142180000E-01
  1.3125640000E-01   7.6047330000E-01   8.5782270000E-03
  9.4486900000E-01   8.4678310000E-02   7.2778840000E-02
  5.5131010000E-02   9.1532170000E-01   9.2722120000E-01
  2.4094280000E-01   2.6685610000E-01   9.1707330000E-01
  7.5905720000E-01   7.3314390000E-01   8.2926680000E-02
  3.0607940000E-01   1.0735400000E-01   9.9552540000E-01
  6.9392060000E-01   8.9264600000E-01   4.4746320000E-03
  5.8366530000E-01   3.2953370000E-01   1.2470080000E-01
  4.1633470000E-01   6.7046630000E-01   8.7529920000E-01
  4.5845520000E-01   5.8997630000E-01   1.8777420000E-01
  5.4154480000E-01   4.1002370000E-01   8.1222580000E-01
  3.2160570000E-01   5.3002870000E-01   2.4492050000E-02
  6.7839430000E-01   4.6997130000E-01   9.7550800000E-01
  9.5702680000E-01   5.1330490000E-01   1.0472180000E-01
  4.2973200000E-02   4.8669510000E-01   8.9527820000E-01
  9.9684980000E-02   5.6558660000E-01   2.6774570000E-01
  9.0031500000E-01   4.3441340000E-01   7.3225430000E-01
  6.4250640000E-01   1.0397250000E-01   2.0611520000E-01
  3.5749360000E-01   8.9602750000E-01   7.9388480000E-01
  6.9380500000E-01   8.5397390000E-01   2.8409920000E-01
  3.0619500000E-01   1.4602610000E-01   7.1590080000E-01
  3.9904720000E-01   7.2343050000E-01   4.0145270000E-01
  6.0095290000E-01   2.7656940000E-01   5.9854730000E-01
  4.0634530000E-02   8.3777440000E-01   4.2830810000E-01
  9.5936550000E-01   1.6222560000E-01   5.7169190000E-01
  9.9344080000E-01   8.9927850000E-02   3.5589290000E-01
  6.5591730000E-03   9.1007210000E-01   6.4410710000E-01
  9.6169590000E-02   3.6851830000E-01   4.7345220000E-01
  9.0383040000E-01   6.3148170000E-01   5.2654780000E-01
  7.3792580000E-01   4.5883080000E-01   3.2105260000E-01
  2.6207420000E-01   5.4116920000E-01   6.7894740000E-01
;
_tcod_database_code              20001975
_tcod_initial_cell_param_db_code 1505461
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/1505461.cif
_tcod_initial_coordinate_db_code 1505461
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/1505461.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.798
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.103607
_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 5.0815770000E-02 3.1272110000E-01 1.9697880000E-01
C2 9.4918420000E-01 6.8727890000E-01 8.0302120000E-01
C3 2.5558180000E-03 2.0494510000E-01 6.0235190000E-02
C4 9.9744420000E-01 7.9505490000E-01 9.3976480000E-01
C5 2.4415740000E-01 2.2025250000E-01 1.0712130000E-02
C6 7.5584260000E-01 7.7974750000E-01 9.8928790000E-01
C7 4.0056480000E-01 3.3356960000E-01 1.2580500000E-01
C8 5.9943520000E-01 6.6643040000E-01 8.7419500000E-01
C9 3.3263470000E-01 4.9963740000E-01 1.2396040000E-01
C10 6.6736540000E-01 5.0036260000E-01 8.7603960000E-01
C11 9.2983530000E-02 4.8569810000E-01 1.7531490000E-01
C12 9.0701650000E-01 5.1430190000E-01 8.2468510000E-01
C13 3.0046980000E-01 2.8611640000E-01 2.5153370000E-01
C14 6.9953020000E-01 7.1388360000E-01 7.4846630000E-01
C15 3.1744590000E-01 1.1914240000E-01 2.7855160000E-01
C16 6.8255410000E-01 8.8085760000E-01 7.2144840000E-01
C17 5.1147400000E-01 4.7723300000E-02 2.5618260000E-01
C18 4.8852600000E-01 9.5227670000E-01 7.4381740000E-01
C19 5.4027980000E-01 9.0559170000E-01 2.9975550000E-01
C20 4.5972020000E-01 9.4408330000E-02 7.0024450000E-01
C21 3.7372890000E-01 8.3097430000E-01 3.6455460000E-01
C22 6.2627120000E-01 1.6902570000E-01 6.3544540000E-01
C23 1.7417030000E-01 8.9654460000E-01 3.8110910000E-01
C24 8.2582970000E-01 1.0345530000E-01 6.1889090000E-01
C25 1.4709390000E-01 3.9420890000E-02 3.3909880000E-01
C26 8.5290610000E-01 9.6057910000E-01 6.6090120000E-01
C27 4.0408780000E-01 3.9755610000E-01 3.8000600000E-01
C28 5.9591220000E-01 6.0244390000E-01 6.1999400000E-01
C29 2.7358930000E-01 4.2522050000E-01 4.8353360000E-01
C30 7.2641070000E-01 5.7477950000E-01 5.1646640000E-01
C31 6.3231830000E-01 4.7436660000E-01 3.9915760000E-01
C32 3.6768170000E-01 5.2563340000E-01 6.0084240000E-01
H1 9.2149230000E-01 2.8843580000E-01 2.6117700000E-01
H2 7.8507660000E-02 7.1156420000E-01 7.3882300000E-01
H3 8.6874360000E-01 2.3952670000E-01 9.9142180000E-01
H4 1.3125640000E-01 7.6047330000E-01 8.5782270000E-03
H5 9.4486900000E-01 8.4678310000E-02 7.2778840000E-02
H6 5.5131010000E-02 9.1532170000E-01 9.2722120000E-01
H7 2.4094280000E-01 2.6685610000E-01 9.1707330000E-01
H8 7.5905720000E-01 7.3314390000E-01 8.2926680000E-02
H9 3.0607940000E-01 1.0735400000E-01 9.9552540000E-01
H10 6.9392060000E-01 8.9264600000E-01 4.4746320000E-03
H11 5.8366530000E-01 3.2953370000E-01 1.2470080000E-01
H12 4.1633470000E-01 6.7046630000E-01 8.7529920000E-01
H13 4.5845520000E-01 5.8997630000E-01 1.8777420000E-01
H14 5.4154480000E-01 4.1002370000E-01 8.1222580000E-01
H15 3.2160570000E-01 5.3002870000E-01 2.4492050000E-02
H16 6.7839430000E-01 4.6997130000E-01 9.7550800000E-01
H17 9.5702680000E-01 5.1330490000E-01 1.0472180000E-01
H18 4.2973200000E-02 4.8669510000E-01 8.9527820000E-01
H19 9.9684980000E-02 5.6558660000E-01 2.6774570000E-01
H20 9.0031500000E-01 4.3441340000E-01 7.3225430000E-01
H21 6.4250640000E-01 1.0397250000E-01 2.0611520000E-01
H22 3.5749360000E-01 8.9602750000E-01 7.9388480000E-01
H23 6.9380500000E-01 8.5397390000E-01 2.8409920000E-01
H24 3.0619500000E-01 1.4602610000E-01 7.1590080000E-01
H25 3.9904720000E-01 7.2343050000E-01 4.0145270000E-01
H26 6.0095290000E-01 2.7656940000E-01 5.9854730000E-01
H27 4.0634530000E-02 8.3777440000E-01 4.2830810000E-01
H28 9.5936550000E-01 1.6222560000E-01 5.7169190000E-01
H29 9.9344080000E-01 8.9927850000E-02 3.5589290000E-01
H30 6.5591730000E-03 9.1007210000E-01 6.4410710000E-01
H31 9.6169590000E-02 3.6851830000E-01 4.7345220000E-01
H32 9.0383040000E-01 6.3148170000E-01 5.2654780000E-01
H33 7.3792580000E-01 4.5883080000E-01 3.2105260000E-01
H34 2.6207420000E-01 5.4116920000E-01 6.7894740000E-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
