#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001992.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_20001992
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            'C30 H22'
_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                107.880257273048
_cell_angle_beta                 93.650641487074
_cell_angle_gamma                92.5714413023215
_cell_formula_units_Z            1
_cell_length_a                   5.94954880891414
_cell_length_b                   8.08667086276267
_cell_length_c                   10.4412618564982
_cell_volume                     476.018
_journal_article_reference       014106
_cod_data_source_file            'data_0187.poscar.cif'
_tcod_computation_log_file
;cod-4500038       7.1047184E+00 2.9555000E+00 3.3214300E+00 9.4490000E-02 3.4159200E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.9480620000E+00  -1.2056480000E-02  -1.3245420000E-01
 -3.5229200000E-01   8.0748520000E+00  -2.5865260000E-01
 -4.4780400000E-01  -2.9091070000E+00   1.0017810000E+01
C   H  
 30  22
Direct
  1.5296020000E-01   9.5973960000E-01   8.9727050000E-01
  8.4703980000E-01   4.0260390000E-02   1.0272950000E-01
  4.2931140000E-02   1.1719090000E-01   9.2641500000E-01
  9.5706890000E-01   8.8280910000E-01   7.3585030000E-02
  8.9155910000E-01   1.5317130000E-01   2.7150830000E-02
  1.0844090000E-01   8.4682870000E-01   9.7284920000E-01
  3.0734480000E-01   9.0703160000E-01   7.8720720000E-01
  6.9265520000E-01   9.2968450000E-02   2.1279280000E-01
  2.4599380000E-01   9.1181250000E-01   6.5571090000E-01
  7.5400610000E-01   8.8187450000E-02   3.4428910000E-01
  3.9115650000E-01   8.5574270000E-01   5.5361100000E-01
  6.0884350000E-01   1.4425730000E-01   4.4638900000E-01
  6.0058210000E-01   7.9545280000E-01   5.8008900000E-01
  3.9941790000E-01   2.0454720000E-01   4.1991100000E-01
  6.6165690000E-01   7.8802830000E-01   7.0934520000E-01
  3.3834310000E-01   2.1197170000E-01   2.9065480000E-01
  5.1572720000E-01   8.4278030000E-01   8.1155910000E-01
  4.8427280000E-01   1.5721970000E-01   1.8844090000E-01
  8.9114030000E-02   2.4724820000E-01   8.5498530000E-01
  9.1088600000E-01   7.5275180000E-01   1.4501470000E-01
  3.0900350000E-01   3.2150410000E-01   8.5896120000E-01
  6.9099650000E-01   6.7849590000E-01   1.4103880000E-01
  3.5388700000E-01   4.3393160000E-01   7.8434540000E-01
  6.4611300000E-01   5.6606850000E-01   2.1565460000E-01
  1.7998390000E-01   4.7408000000E-01   7.0415970000E-01
  8.2001620000E-01   5.2592000000E-01   2.9584030000E-01
  9.6013630000E-01   4.0501900000E-01   7.0249830000E-01
  3.9863700000E-02   5.9498100000E-01   2.9750170000E-01
  9.1469360000E-01   2.9314250000E-01   7.7821460000E-01
  8.5306420000E-02   7.0685750000E-01   2.2178540000E-01
  8.1375100000E-01   2.7658980000E-01   5.1174740000E-02
  1.8624900000E-01   7.2341020000E-01   9.4882530000E-01
  8.4072850000E-02   9.5767180000E-01   6.3312170000E-01
  9.1592710000E-01   4.2328200000E-02   3.6687830000E-01
  3.4282710000E-01   8.6181100000E-01   4.5371110000E-01
  6.5717290000E-01   1.3818900000E-01   5.4628890000E-01
  7.1445390000E-01   7.5596780000E-01   5.0093730000E-01
  2.8554610000E-01   2.4403220000E-01   4.9906270000E-01
  8.2251500000E-01   7.4099650000E-01   7.3129910000E-01
  1.7748500000E-01   2.5900350000E-01   2.6870100000E-01
  5.6438730000E-01   8.3643090000E-01   9.1145900000E-01
  4.3561270000E-01   1.6356910000E-01   8.8541050000E-02
  4.4542990000E-01   2.8914380000E-01   9.1928390000E-01
  5.5457010000E-01   7.1085620000E-01   8.0716090000E-02
  5.2390740000E-01   4.9004700000E-01   7.8834600000E-01
  4.7609260000E-01   5.0995300000E-01   2.1165400000E-01
  2.1591140000E-01   5.5875000000E-01   6.4409110000E-01
  7.8408860000E-01   4.4125000000E-01   3.5590890000E-01
  8.2506660000E-01   4.3538360000E-01   6.4035190000E-01
  1.7493340000E-01   5.6461630000E-01   3.5964810000E-01
  7.4523570000E-01   2.3500830000E-01   7.7390530000E-01
  2.5476420000E-01   7.6499170000E-01   2.2609470000E-01
;
_tcod_database_code              20001992
_tcod_initial_cell_param_db_code 4500038
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4500038.cif
_tcod_initial_coordinate_db_code 4500038
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4500038.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.9555
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.41592
_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 1.5296020000E-01 9.5973960000E-01 8.9727050000E-01
C2 8.4703980000E-01 4.0260390000E-02 1.0272950000E-01
C3 4.2931140000E-02 1.1719090000E-01 9.2641500000E-01
C4 9.5706890000E-01 8.8280910000E-01 7.3585030000E-02
C5 8.9155910000E-01 1.5317130000E-01 2.7150830000E-02
C6 1.0844090000E-01 8.4682870000E-01 9.7284920000E-01
C7 3.0734480000E-01 9.0703160000E-01 7.8720720000E-01
C8 6.9265520000E-01 9.2968450000E-02 2.1279280000E-01
C9 2.4599380000E-01 9.1181250000E-01 6.5571090000E-01
C10 7.5400610000E-01 8.8187450000E-02 3.4428910000E-01
C11 3.9115650000E-01 8.5574270000E-01 5.5361100000E-01
C12 6.0884350000E-01 1.4425730000E-01 4.4638900000E-01
C13 6.0058210000E-01 7.9545280000E-01 5.8008900000E-01
C14 3.9941790000E-01 2.0454720000E-01 4.1991100000E-01
C15 6.6165690000E-01 7.8802830000E-01 7.0934520000E-01
C16 3.3834310000E-01 2.1197170000E-01 2.9065480000E-01
C17 5.1572720000E-01 8.4278030000E-01 8.1155910000E-01
C18 4.8427280000E-01 1.5721970000E-01 1.8844090000E-01
C19 8.9114030000E-02 2.4724820000E-01 8.5498530000E-01
C20 9.1088600000E-01 7.5275180000E-01 1.4501470000E-01
C21 3.0900350000E-01 3.2150410000E-01 8.5896120000E-01
C22 6.9099650000E-01 6.7849590000E-01 1.4103880000E-01
C23 3.5388700000E-01 4.3393160000E-01 7.8434540000E-01
C24 6.4611300000E-01 5.6606850000E-01 2.1565460000E-01
C25 1.7998390000E-01 4.7408000000E-01 7.0415970000E-01
C26 8.2001620000E-01 5.2592000000E-01 2.9584030000E-01
C27 9.6013630000E-01 4.0501900000E-01 7.0249830000E-01
C28 3.9863700000E-02 5.9498100000E-01 2.9750170000E-01
C29 9.1469360000E-01 2.9314250000E-01 7.7821460000E-01
C30 8.5306420000E-02 7.0685750000E-01 2.2178540000E-01
H1 8.1375100000E-01 2.7658980000E-01 5.1174740000E-02
H2 1.8624900000E-01 7.2341020000E-01 9.4882530000E-01
H3 8.4072850000E-02 9.5767180000E-01 6.3312170000E-01
H4 9.1592710000E-01 4.2328200000E-02 3.6687830000E-01
H5 3.4282710000E-01 8.6181100000E-01 4.5371110000E-01
H6 6.5717290000E-01 1.3818900000E-01 5.4628890000E-01
H7 7.1445390000E-01 7.5596780000E-01 5.0093730000E-01
H8 2.8554610000E-01 2.4403220000E-01 4.9906270000E-01
H9 8.2251500000E-01 7.4099650000E-01 7.3129910000E-01
H10 1.7748500000E-01 2.5900350000E-01 2.6870100000E-01
H11 5.6438730000E-01 8.3643090000E-01 9.1145900000E-01
H12 4.3561270000E-01 1.6356910000E-01 8.8541050000E-02
H13 4.4542990000E-01 2.8914380000E-01 9.1928390000E-01
H14 5.5457010000E-01 7.1085620000E-01 8.0716090000E-02
H15 5.2390740000E-01 4.9004700000E-01 7.8834600000E-01
H16 4.7609260000E-01 5.0995300000E-01 2.1165400000E-01
H17 2.1591140000E-01 5.5875000000E-01 6.4409110000E-01
H18 7.8408860000E-01 4.4125000000E-01 3.5590890000E-01
H19 8.2506660000E-01 4.3538360000E-01 6.4035190000E-01
H20 1.7493340000E-01 5.6461630000E-01 3.5964810000E-01
H21 7.4523570000E-01 2.3500830000E-01 7.7390530000E-01
H22 2.5476420000E-01 7.6499170000E-01 2.2609470000E-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
