#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001988.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_20001988
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                89.9999997424258
_cell_angle_beta                 107.825132685938
_cell_angle_gamma                89.9999998153616
_cell_formula_units_Z            1
_cell_length_a                   8.09848714682923
_cell_length_b                   7.684487
_cell_length_c                   8.49523882033225
_cell_volume                     503.303
_journal_article_reference       014106
_cod_data_source_file            'data_0183.poscar.cif'
_tcod_computation_log_file
;cod-4121363       6.8731058E+00 2.7117000E+00 3.4763400E+00 1.1083600E-01 3.5871760E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  8.0984430000E+00   1.4127770000E-08   2.6740290000E-02
  1.1288260000E-08   7.6844870000E+00   2.1165270000E-08
 -2.6271920000E+00   1.9798450000E-08   8.0787960000E+00
C   H  
 32  28
Direct
  2.2004010000E-01   6.8928430000E-01   3.1456060000E-01
  7.7995990000E-01   1.8928430000E-01   6.8543940000E-01
  3.3881730000E-01   7.5785290000E-01   4.5718280000E-01
  6.6118270000E-01   2.5785290000E-01   5.4281720000E-01
  2.8770760000E-01   8.6985230000E-01   5.6396790000E-01
  7.1229240000E-01   3.6985220000E-01   4.3603200000E-01
  1.1313600000E-01   9.0641620000E-01   5.3184750000E-01
  8.8686400000E-01   4.0641620000E-01   4.6815250000E-01
  9.8920120000E-01   8.4268200000E-01   3.8795910000E-01
  1.0798840000E-02   3.4268200000E-01   6.1204090000E-01
  8.0806120000E-01   8.6352980000E-01   3.6913560000E-01
  1.9193880000E-01   3.6352980000E-01   6.3086430000E-01
  6.8593100000E-01   7.8733860000E-01   2.4080110000E-01
  3.1406900000E-01   2.8733860000E-01   7.5919890000E-01
  7.3203030000E-01   7.0772190000E-01   1.0718440000E-01
  2.6796970000E-01   2.0772190000E-01   8.9281560000E-01
  5.9880760000E-01   6.5052580000E-01   9.6639620000E-01
  4.0119240000E-01   1.5052580000E-01   3.3603820000E-02
  6.3740740000E-01   6.0008450000E-01   8.2540630000E-01
  3.6259260000E-01   1.0008450000E-01   1.7459370000E-01
  8.0741260000E-01   6.1755330000E-01   8.1975500000E-01
  1.9258740000E-01   1.1755330000E-01   1.8024500000E-01
  9.4427430000E-01   6.6995950000E-01   9.5656630000E-01
  5.5725690000E-02   1.6995950000E-01   4.3433700000E-02
  9.1117780000E-01   7.0209240000E-01   1.1034320000E-01
  8.8822220000E-02   2.0209240000E-01   8.8965680000E-01
  4.3332850000E-02   7.4555970000E-01   2.6727950000E-01
  9.5666720000E-01   2.4555970000E-01   7.3272050000E-01
  2.8074060000E-01   5.3530430000E-01   2.3562390000E-01
  7.1925940000E-01   3.5304300000E-02   7.6437610000E-01
  1.1319550000E-01   7.1161090000E-01   9.2160750000E-01
  8.8680450000E-01   2.1161090000E-01   7.8392480000E-02
  4.7303970000E-01   7.1498750000E-01   4.8946620000E-01
  5.2696030000E-01   2.1498750000E-01   5.1053380000E-01
  3.8148130000E-01   9.1846700000E-01   6.7544410000E-01
  6.1851870000E-01   4.1846700000E-01   3.2455590000E-01
  6.8522700000E-02   9.8224380000E-01   6.1818710000E-01
  9.3147730000E-01   4.8224380000E-01   3.8181290000E-01
  7.7197780000E-01   9.3516210000E-01   4.6349840000E-01
  2.2802220000E-01   4.3516210000E-01   5.3650150000E-01
  5.4974430000E-01   7.9439700000E-01   2.3164580000E-01
  4.5025570000E-01   2.9439700000E-01   7.6835420000E-01
  4.6539180000E-01   6.5389470000E-01   9.6782710000E-01
  5.3460820000E-01   1.5389470000E-01   3.2172870000E-02
  5.3562540000E-01   5.5806280000E-01   7.1673110000E-01
  4.6437460000E-01   5.8062780000E-02   2.8326890000E-01
  8.3282180000E-01   5.9837390000E-01   7.0283620000E-01
  1.6717820000E-01   9.8373930000E-02   2.9716380000E-01
  3.4217430000E-01   4.4122480000E-01   3.3249570000E-01
  6.5782570000E-01   9.4122480000E-01   6.6750440000E-01
  3.7702490000E-01   5.6909140000E-01   1.7454930000E-01
  6.2297510000E-01   6.9091380000E-02   8.2545070000E-01
  1.7419760000E-01   4.6893260000E-01   1.4660170000E-01
  8.2580240000E-01   9.6893260000E-01   8.5339830000E-01
  1.8333110000E-01   5.9387050000E-01   9.0732020000E-01
  8.1666890000E-01   9.3870510000E-02   9.2679810000E-02
  1.9923220000E-01   7.9394710000E-01   1.6124060000E-02
  8.0076780000E-01   2.9394710000E-01   9.8387590000E-01
  8.2920440000E-02   7.8081650000E-01   8.0386450000E-01
  9.1707960000E-01   2.8081650000E-01   1.9613550000E-01
;
_tcod_database_code              20001988
_tcod_initial_cell_param_db_code 4121363
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4121363.cif
_tcod_initial_coordinate_db_code 4121363
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4121363.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.7117
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.587176
_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 2.2004010000E-01 6.8928430000E-01 3.1456060000E-01
C2 7.7995990000E-01 1.8928430000E-01 6.8543940000E-01
C3 3.3881730000E-01 7.5785290000E-01 4.5718280000E-01
C4 6.6118270000E-01 2.5785290000E-01 5.4281720000E-01
C5 2.8770760000E-01 8.6985230000E-01 5.6396790000E-01
C6 7.1229240000E-01 3.6985220000E-01 4.3603200000E-01
C7 1.1313600000E-01 9.0641620000E-01 5.3184750000E-01
C8 8.8686400000E-01 4.0641620000E-01 4.6815250000E-01
C9 9.8920120000E-01 8.4268200000E-01 3.8795910000E-01
C10 1.0798840000E-02 3.4268200000E-01 6.1204090000E-01
C11 8.0806120000E-01 8.6352980000E-01 3.6913560000E-01
C12 1.9193880000E-01 3.6352980000E-01 6.3086430000E-01
C13 6.8593100000E-01 7.8733860000E-01 2.4080110000E-01
C14 3.1406900000E-01 2.8733860000E-01 7.5919890000E-01
C15 7.3203030000E-01 7.0772190000E-01 1.0718440000E-01
C16 2.6796970000E-01 2.0772190000E-01 8.9281560000E-01
C17 5.9880760000E-01 6.5052580000E-01 9.6639620000E-01
C18 4.0119240000E-01 1.5052580000E-01 3.3603820000E-02
C19 6.3740740000E-01 6.0008450000E-01 8.2540630000E-01
C20 3.6259260000E-01 1.0008450000E-01 1.7459370000E-01
C21 8.0741260000E-01 6.1755330000E-01 8.1975500000E-01
C22 1.9258740000E-01 1.1755330000E-01 1.8024500000E-01
C23 9.4427430000E-01 6.6995950000E-01 9.5656630000E-01
C24 5.5725690000E-02 1.6995950000E-01 4.3433700000E-02
C25 9.1117780000E-01 7.0209240000E-01 1.1034320000E-01
C26 8.8822220000E-02 2.0209240000E-01 8.8965680000E-01
C27 4.3332850000E-02 7.4555970000E-01 2.6727950000E-01
C28 9.5666720000E-01 2.4555970000E-01 7.3272050000E-01
C29 2.8074060000E-01 5.3530430000E-01 2.3562390000E-01
C30 7.1925940000E-01 3.5304300000E-02 7.6437610000E-01
C31 1.1319550000E-01 7.1161090000E-01 9.2160750000E-01
C32 8.8680450000E-01 2.1161090000E-01 7.8392480000E-02
H1 4.7303970000E-01 7.1498750000E-01 4.8946620000E-01
H2 5.2696030000E-01 2.1498750000E-01 5.1053380000E-01
H3 3.8148130000E-01 9.1846700000E-01 6.7544410000E-01
H4 6.1851870000E-01 4.1846700000E-01 3.2455590000E-01
H5 6.8522700000E-02 9.8224380000E-01 6.1818710000E-01
H6 9.3147730000E-01 4.8224380000E-01 3.8181290000E-01
H7 7.7197780000E-01 9.3516210000E-01 4.6349840000E-01
H8 2.2802220000E-01 4.3516210000E-01 5.3650150000E-01
H9 5.4974430000E-01 7.9439700000E-01 2.3164580000E-01
H10 4.5025570000E-01 2.9439700000E-01 7.6835420000E-01
H11 4.6539180000E-01 6.5389470000E-01 9.6782710000E-01
H12 5.3460820000E-01 1.5389470000E-01 3.2172870000E-02
H13 5.3562540000E-01 5.5806280000E-01 7.1673110000E-01
H14 4.6437460000E-01 5.8062780000E-02 2.8326890000E-01
H15 8.3282180000E-01 5.9837390000E-01 7.0283620000E-01
H16 1.6717820000E-01 9.8373930000E-02 2.9716380000E-01
H17 3.4217430000E-01 4.4122480000E-01 3.3249570000E-01
H18 6.5782570000E-01 9.4122480000E-01 6.6750440000E-01
H19 3.7702490000E-01 5.6909140000E-01 1.7454930000E-01
H20 6.2297510000E-01 6.9091380000E-02 8.2545070000E-01
H21 1.7419760000E-01 4.6893260000E-01 1.4660170000E-01
H22 8.2580240000E-01 9.6893260000E-01 8.5339830000E-01
H23 1.8333110000E-01 5.9387050000E-01 9.0732020000E-01
H24 8.1666890000E-01 9.3870510000E-02 9.2679810000E-02
H25 1.9923220000E-01 7.9394710000E-01 1.6124060000E-02
H26 8.0076780000E-01 2.9394710000E-01 9.8387590000E-01
H27 8.2920440000E-02 7.8081650000E-01 8.0386450000E-01
H28 9.1707960000E-01 2.8081650000E-01 1.9613550000E-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
