#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001987.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_20001987
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            'C28 H44'
_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                89.9999988677989
_cell_angle_beta                 95.7169935930292
_cell_angle_gamma                89.9999998656283
_cell_formula_units_Z            1
_cell_length_a                   6.05720774796643
_cell_length_b                   9.596759
_cell_length_c                   9.31861229909264
_cell_volume                     538.993
_journal_article_reference       014106
_cod_data_source_file            'data_0182.poscar.cif'
_tcod_computation_log_file
;cod-4107261       6.1088838E+00 4.2319000E+00 2.7747000E+00 5.6958000E-02 2.8316580E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.0571970000E+00   8.2463080000E-09   1.1410750000E-02
  9.2586200000E-09   9.5967590000E+00   9.7102730000E-08
 -9.4573810000E-01   9.1252620000E-08   9.2704970000E+00
C   H  
 28  44
Direct
  6.0829980000E-02   5.9962030000E-01   1.1128230000E-01
  9.3917070000E-01   4.0038000000E-01   8.8871800000E-01
  4.3917400000E-01   9.9619730000E-02   3.8871750000E-01
  5.6083320000E-01   9.0037940000E-01   6.1128180000E-01
  8.4740650000E-01   5.4166040000E-01   9.1893760000E-02
  1.5259130000E-01   4.5833980000E-01   9.0810710000E-01
  6.5258850000E-01   4.1658600000E-02   4.0810990000E-01
  3.4740360000E-01   9.5833790000E-01   5.9189660000E-01
  2.1232400000E-01   5.5594720000E-01   1.6093080000E-02
  7.8767730000E-01   4.4405260000E-01   9.8390630000E-01
  2.8767440000E-01   5.5949230000E-02   4.8390480000E-01
  7.1232110000E-01   9.4405460000E-01   5.1609160000E-01
  1.1784980000E-01   7.0725510000E-01   2.3091280000E-01
  8.8215000000E-01   2.9274490000E-01   7.6908720000E-01
  3.8214910000E-01   2.0725520000E-01   2.6908730000E-01
  6.1784890000E-01   7.9274500000E-01   7.3091290000E-01
  3.6838120000E-01   7.4012470000E-01   2.5389100000E-01
  6.3161880000E-01   2.5987530000E-01   7.4610890000E-01
  1.3161900000E-01   2.4012480000E-01   2.4610880000E-01
  8.6838140000E-01   7.5987550000E-01   7.5389080000E-01
  4.7134320000E-02   6.5170240000E-01   3.7608640000E-01
  9.5286570000E-01   3.4829760000E-01   6.2391360000E-01
  4.5286580000E-01   1.5170230000E-01   1.2391360000E-01
  5.4713450000E-01   8.4829740000E-01   8.7608640000E-01
  9.9254510000E-01   8.4483070000E-01   1.8916980000E-01
  7.4549170000E-03   1.5516930000E-01   8.1083020000E-01
  5.0745510000E-01   3.4483070000E-01   3.1083030000E-01
  4.9254520000E-01   6.5516920000E-01   6.8916980000E-01
  7.2513680000E-01   5.7216370000E-01   1.6295700000E-01
  2.7486410000E-01   4.2783610000E-01   8.3704250000E-01
  7.7486590000E-01   7.2164380000E-02   3.3704140000E-01
  2.2513860000E-01   9.2783690000E-01   6.6295590000E-01
  3.7862070000E-01   5.9816530000E-01   2.4333250000E-02
  6.2137880000E-01   4.0183460000E-01   9.7566680000E-01
  1.2138040000E-01   9.8164910000E-02   4.7566700000E-01
  8.7862230000E-01   9.0183420000E-01   5.2433350000E-01
  4.6577390000E-01   6.4659170000E-01   2.8364460000E-01
  5.3422610000E-01   3.5340830000E-01   7.1635540000E-01
  3.4226000000E-02   1.4659170000E-01   2.1635540000E-01
  9.6577390000E-01   8.5340820000E-01   7.8364460000E-01
  3.9953000000E-01   8.1482200000E-01   3.4134600000E-01
  6.0047000000E-01   1.8517810000E-01   6.5865400000E-01
  1.0046990000E-01   3.1482190000E-01   1.5865410000E-01
  8.9953000000E-01   6.8517800000E-01   8.4134600000E-01
  4.2861430000E-01   7.8606730000E-01   1.5771220000E-01
  5.7138570000E-01   2.1393270000E-01   8.4228780000E-01
  7.1385700000E-02   2.8606730000E-01   3.4228780000E-01
  9.2861420000E-01   7.1393270000E-01   6.5771230000E-01
  8.6728970000E-01   6.3791070000E-01   3.7345580000E-01
  1.3271030000E-01   3.6208930000E-01   6.2654420000E-01
  6.3271020000E-01   1.3791070000E-01   1.2654420000E-01
  3.6728960000E-01   8.6208930000E-01   8.7345580000E-01
  9.9041610000E-02   7.2542690000E-01   4.6226150000E-01
  9.0095840000E-01   2.7457310000E-01   5.3773850000E-01
  4.0095830000E-01   2.2542690000E-01   3.7738480000E-02
  5.9904160000E-01   7.7457310000E-01   9.6226140000E-01
  1.2689240000E-01   5.5140490000E-01   4.0382970000E-01
  8.7310770000E-01   4.4859510000E-01   5.9617030000E-01
  3.7310760000E-01   5.1404950000E-02   9.6170320000E-02
  6.2689230000E-01   9.4859510000E-01   9.0382970000E-01
  3.8735810000E-02   8.8435340000E-01   8.5664870000E-02
  9.6126420000E-01   1.1564660000E-01   9.1433510000E-01
  4.6126420000E-01   3.8435340000E-01   4.1433510000E-01
  5.3873570000E-01   6.1564660000E-01   5.8566490000E-01
  3.6119140000E-02   9.2373910000E-01   2.7155800000E-01
  9.6388090000E-01   7.6260940000E-02   7.2844200000E-01
  4.6388080000E-01   4.2373910000E-01   2.2844200000E-01
  5.3611910000E-01   5.7626100000E-01   7.7155800000E-01
  8.1262000000E-01   8.3032810000E-01   1.7981530000E-01
  1.8738000000E-01   1.6967190000E-01   8.2018470000E-01
  6.8738000000E-01   3.3032810000E-01   3.2018470000E-01
  3.1261990000E-01   6.6967190000E-01   6.7981530000E-01
;
_tcod_database_code              20001987
_tcod_initial_cell_param_db_code 4107261
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4107261.cif
_tcod_initial_coordinate_db_code 4107261
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4107261.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    4.2319
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         2.831658
_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 6.0829980000E-02 5.9962030000E-01 1.1128230000E-01
C2 9.3917070000E-01 4.0038000000E-01 8.8871800000E-01
C3 4.3917400000E-01 9.9619730000E-02 3.8871750000E-01
C4 5.6083320000E-01 9.0037940000E-01 6.1128180000E-01
C5 8.4740650000E-01 5.4166040000E-01 9.1893760000E-02
C6 1.5259130000E-01 4.5833980000E-01 9.0810710000E-01
C7 6.5258850000E-01 4.1658600000E-02 4.0810990000E-01
C8 3.4740360000E-01 9.5833790000E-01 5.9189660000E-01
C9 2.1232400000E-01 5.5594720000E-01 1.6093080000E-02
C10 7.8767730000E-01 4.4405260000E-01 9.8390630000E-01
C11 2.8767440000E-01 5.5949230000E-02 4.8390480000E-01
C12 7.1232110000E-01 9.4405460000E-01 5.1609160000E-01
C13 1.1784980000E-01 7.0725510000E-01 2.3091280000E-01
C14 8.8215000000E-01 2.9274490000E-01 7.6908720000E-01
C15 3.8214910000E-01 2.0725520000E-01 2.6908730000E-01
C16 6.1784890000E-01 7.9274500000E-01 7.3091290000E-01
C17 3.6838120000E-01 7.4012470000E-01 2.5389100000E-01
C18 6.3161880000E-01 2.5987530000E-01 7.4610890000E-01
C19 1.3161900000E-01 2.4012480000E-01 2.4610880000E-01
C20 8.6838140000E-01 7.5987550000E-01 7.5389080000E-01
C21 4.7134320000E-02 6.5170240000E-01 3.7608640000E-01
C22 9.5286570000E-01 3.4829760000E-01 6.2391360000E-01
C23 4.5286580000E-01 1.5170230000E-01 1.2391360000E-01
C24 5.4713450000E-01 8.4829740000E-01 8.7608640000E-01
C25 9.9254510000E-01 8.4483070000E-01 1.8916980000E-01
C26 7.4549170000E-03 1.5516930000E-01 8.1083020000E-01
C27 5.0745510000E-01 3.4483070000E-01 3.1083030000E-01
C28 4.9254520000E-01 6.5516920000E-01 6.8916980000E-01
H1 7.2513680000E-01 5.7216370000E-01 1.6295700000E-01
H2 2.7486410000E-01 4.2783610000E-01 8.3704250000E-01
H3 7.7486590000E-01 7.2164380000E-02 3.3704140000E-01
H4 2.2513860000E-01 9.2783690000E-01 6.6295590000E-01
H5 3.7862070000E-01 5.9816530000E-01 2.4333250000E-02
H6 6.2137880000E-01 4.0183460000E-01 9.7566680000E-01
H7 1.2138040000E-01 9.8164910000E-02 4.7566700000E-01
H8 8.7862230000E-01 9.0183420000E-01 5.2433350000E-01
H9 4.6577390000E-01 6.4659170000E-01 2.8364460000E-01
H10 5.3422610000E-01 3.5340830000E-01 7.1635540000E-01
H11 3.4226000000E-02 1.4659170000E-01 2.1635540000E-01
H12 9.6577390000E-01 8.5340820000E-01 7.8364460000E-01
H13 3.9953000000E-01 8.1482200000E-01 3.4134600000E-01
H14 6.0047000000E-01 1.8517810000E-01 6.5865400000E-01
H15 1.0046990000E-01 3.1482190000E-01 1.5865410000E-01
H16 8.9953000000E-01 6.8517800000E-01 8.4134600000E-01
H17 4.2861430000E-01 7.8606730000E-01 1.5771220000E-01
H18 5.7138570000E-01 2.1393270000E-01 8.4228780000E-01
H19 7.1385700000E-02 2.8606730000E-01 3.4228780000E-01
H20 9.2861420000E-01 7.1393270000E-01 6.5771230000E-01
H21 8.6728970000E-01 6.3791070000E-01 3.7345580000E-01
H22 1.3271030000E-01 3.6208930000E-01 6.2654420000E-01
H23 6.3271020000E-01 1.3791070000E-01 1.2654420000E-01
H24 3.6728960000E-01 8.6208930000E-01 8.7345580000E-01
H25 9.9041610000E-02 7.2542690000E-01 4.6226150000E-01
H26 9.0095840000E-01 2.7457310000E-01 5.3773850000E-01
H27 4.0095830000E-01 2.2542690000E-01 3.7738480000E-02
H28 5.9904160000E-01 7.7457310000E-01 9.6226140000E-01
H29 1.2689240000E-01 5.5140490000E-01 4.0382970000E-01
H30 8.7310770000E-01 4.4859510000E-01 5.9617030000E-01
H31 3.7310760000E-01 5.1404950000E-02 9.6170320000E-02
H32 6.2689230000E-01 9.4859510000E-01 9.0382970000E-01
H33 3.8735810000E-02 8.8435340000E-01 8.5664870000E-02
H34 9.6126420000E-01 1.1564660000E-01 9.1433510000E-01
H35 4.6126420000E-01 3.8435340000E-01 4.1433510000E-01
H36 5.3873570000E-01 6.1564660000E-01 5.8566490000E-01
H37 3.6119140000E-02 9.2373910000E-01 2.7155800000E-01
H38 9.6388090000E-01 7.6260940000E-02 7.2844200000E-01
H39 4.6388080000E-01 4.2373910000E-01 2.2844200000E-01
H40 5.3611910000E-01 5.7626100000E-01 7.7155800000E-01
H41 8.1262000000E-01 8.3032810000E-01 1.7981530000E-01
H42 1.8738000000E-01 1.6967190000E-01 8.2018470000E-01
H43 6.8738000000E-01 3.3032810000E-01 3.2018470000E-01
H44 3.1261990000E-01 6.6967190000E-01 6.7981530000E-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
