#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001989.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_20001989
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                84.4269128166544
_cell_angle_beta                 90.66114197144
_cell_angle_gamma                84.9658912400754
_cell_formula_units_Z            1
_cell_length_a                   5.61668875253071
_cell_length_b                   7.01431850271506
_cell_length_c                   11.6809303409426
_cell_volume                     456.161
_journal_article_reference       014106
_cod_data_source_file            'data_0184.poscar.cif'
_tcod_computation_log_file
;cod-4500036       7.1059492E+00 2.8441000E+00 3.4947300E+00 1.0077800E-01 3.5955080E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.6138610000E+00  -1.7496390000E-01  -3.3835620000E-02
  8.3272970000E-01   6.9646730000E+00  -2.3564960000E-02
 -2.7876640000E-02   1.1851360000E+00   1.1620620000E+01
C   H  
 30  22
Direct
  8.1869910000E-01   9.6543880000E-02   5.6495730000E-01
  1.8130090000E-01   9.0345620000E-01   4.3504270000E-01
  9.8820850000E-01   9.5435230000E-01   6.2037290000E-01
  1.1791500000E-02   4.5647710000E-02   3.7962710000E-01
  1.6362630000E-01   8.6414950000E-01   5.5475730000E-01
  8.3637370000E-01   1.3585040000E-01   4.4524270000E-01
  6.3318550000E-01   2.1095430000E-01   6.2611390000E-01
  3.6681450000E-01   7.8904570000E-01   3.7388610000E-01
  6.7402800000E-01   2.6115530000E-01   7.3829460000E-01
  3.2597200000E-01   7.3884470000E-01   2.6170540000E-01
  4.9750570000E-01   3.6532180000E-01   7.9552720000E-01
  5.0249430000E-01   6.3467820000E-01   2.0447280000E-01
  2.7632940000E-01   4.2483170000E-01   7.4190240000E-01
  7.2367060000E-01   5.7516830000E-01   2.5809760000E-01
  2.3571540000E-01   3.8272740000E-01   6.2912150000E-01
  7.6428450000E-01   6.1727260000E-01   3.7087850000E-01
  4.1154800000E-01   2.7778680000E-01   5.7186340000E-01
  5.8845200000E-01   7.2221330000E-01   4.2813660000E-01
  9.9125210000E-01   8.8856570000E-01   7.4580870000E-01
  8.7479080000E-03   1.1143430000E-01   2.5419130000E-01
  8.0405970000E-01   7.9101120000E-01   7.9537560000E-01
  1.9594030000E-01   2.0898880000E-01   2.0462440000E-01
  8.1669360000E-01   7.2110270000E-01   9.1157250000E-01
  1.8330640000E-01   2.7889730000E-01   8.8427470000E-02
  1.4933350000E-02   7.4783240000E-01   9.7969470000E-01
  9.8506670000E-01   2.5216760000E-01   2.0305310000E-02
  2.0147650000E-01   8.4543320000E-01   9.3127640000E-01
  7.9852350000E-01   1.5456680000E-01   6.8723600000E-02
  1.9016620000E-01   9.1437840000E-01   8.1485360000E-01
  8.0983380000E-01   8.5621650000E-02   1.8514640000E-01
  2.8659840000E-01   7.5285570000E-01   5.9895690000E-01
  7.1340160000E-01   2.4714430000E-01   4.0104310000E-01
  8.4500230000E-01   2.1864020000E-01   7.8059790000E-01
  1.5499770000E-01   7.8135980000E-01   2.1940210000E-01
  5.3293910000E-01   4.0032500000E-01   8.8208280000E-01
  4.6706090000E-01   5.9967500000E-01   1.1791720000E-01
  1.3889420000E-01   5.0458520000E-01   7.8652460000E-01
  8.6110580000E-01   4.9541480000E-01   2.1347540000E-01
  6.5199300000E-02   4.2967650000E-01   5.8636760000E-01
  9.3480070000E-01   5.7032350000E-01   4.1363240000E-01
  3.7296940000E-01   2.4302560000E-01   4.8552210000E-01
  6.2703060000E-01   7.5697440000E-01   5.1447790000E-01
  6.5144100000E-01   7.6677310000E-01   7.4253410000E-01
  3.4855900000E-01   2.3322680000E-01   2.5746590000E-01
  6.7287830000E-01   6.4444870000E-01   9.4910400000E-01
  3.2712170000E-01   3.5555130000E-01   5.0896040000E-02
  2.1047920000E-02   6.9401660000E-01   6.9751640000E-02
  9.7895210000E-01   3.0598340000E-01   9.3024840000E-01
  3.5305150000E-01   8.7148150000E-01   9.8419280000E-01
  6.4694850000E-01   1.2851850000E-01   1.5807210000E-02
  3.3387970000E-01   9.9150160000E-01   7.7752240000E-01
  6.6612030000E-01   8.4983470000E-03   2.2247760000E-01
;
_tcod_database_code              20001989
_tcod_initial_cell_param_db_code 4500036
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4500036.cif
_tcod_initial_coordinate_db_code 4500036
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4500036.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.8441
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.595508
_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 8.1869910000E-01 9.6543880000E-02 5.6495730000E-01
C2 1.8130090000E-01 9.0345620000E-01 4.3504270000E-01
C3 9.8820850000E-01 9.5435230000E-01 6.2037290000E-01
C4 1.1791500000E-02 4.5647710000E-02 3.7962710000E-01
C5 1.6362630000E-01 8.6414950000E-01 5.5475730000E-01
C6 8.3637370000E-01 1.3585040000E-01 4.4524270000E-01
C7 6.3318550000E-01 2.1095430000E-01 6.2611390000E-01
C8 3.6681450000E-01 7.8904570000E-01 3.7388610000E-01
C9 6.7402800000E-01 2.6115530000E-01 7.3829460000E-01
C10 3.2597200000E-01 7.3884470000E-01 2.6170540000E-01
C11 4.9750570000E-01 3.6532180000E-01 7.9552720000E-01
C12 5.0249430000E-01 6.3467820000E-01 2.0447280000E-01
C13 2.7632940000E-01 4.2483170000E-01 7.4190240000E-01
C14 7.2367060000E-01 5.7516830000E-01 2.5809760000E-01
C15 2.3571540000E-01 3.8272740000E-01 6.2912150000E-01
C16 7.6428450000E-01 6.1727260000E-01 3.7087850000E-01
C17 4.1154800000E-01 2.7778680000E-01 5.7186340000E-01
C18 5.8845200000E-01 7.2221330000E-01 4.2813660000E-01
C19 9.9125210000E-01 8.8856570000E-01 7.4580870000E-01
C20 8.7479080000E-03 1.1143430000E-01 2.5419130000E-01
C21 8.0405970000E-01 7.9101120000E-01 7.9537560000E-01
C22 1.9594030000E-01 2.0898880000E-01 2.0462440000E-01
C23 8.1669360000E-01 7.2110270000E-01 9.1157250000E-01
C24 1.8330640000E-01 2.7889730000E-01 8.8427470000E-02
C25 1.4933350000E-02 7.4783240000E-01 9.7969470000E-01
C26 9.8506670000E-01 2.5216760000E-01 2.0305310000E-02
C27 2.0147650000E-01 8.4543320000E-01 9.3127640000E-01
C28 7.9852350000E-01 1.5456680000E-01 6.8723600000E-02
C29 1.9016620000E-01 9.1437840000E-01 8.1485360000E-01
C30 8.0983380000E-01 8.5621650000E-02 1.8514640000E-01
H1 2.8659840000E-01 7.5285570000E-01 5.9895690000E-01
H2 7.1340160000E-01 2.4714430000E-01 4.0104310000E-01
H3 8.4500230000E-01 2.1864020000E-01 7.8059790000E-01
H4 1.5499770000E-01 7.8135980000E-01 2.1940210000E-01
H5 5.3293910000E-01 4.0032500000E-01 8.8208280000E-01
H6 4.6706090000E-01 5.9967500000E-01 1.1791720000E-01
H7 1.3889420000E-01 5.0458520000E-01 7.8652460000E-01
H8 8.6110580000E-01 4.9541480000E-01 2.1347540000E-01
H9 6.5199300000E-02 4.2967650000E-01 5.8636760000E-01
H10 9.3480070000E-01 5.7032350000E-01 4.1363240000E-01
H11 3.7296940000E-01 2.4302560000E-01 4.8552210000E-01
H12 6.2703060000E-01 7.5697440000E-01 5.1447790000E-01
H13 6.5144100000E-01 7.6677310000E-01 7.4253410000E-01
H14 3.4855900000E-01 2.3322680000E-01 2.5746590000E-01
H15 6.7287830000E-01 6.4444870000E-01 9.4910400000E-01
H16 3.2712170000E-01 3.5555130000E-01 5.0896040000E-02
H17 2.1047920000E-02 6.9401660000E-01 6.9751640000E-02
H18 9.7895210000E-01 3.0598340000E-01 9.3024840000E-01
H19 3.5305150000E-01 8.7148150000E-01 9.8419280000E-01
H20 6.4694850000E-01 1.2851850000E-01 1.5807210000E-02
H21 3.3387970000E-01 9.9150160000E-01 7.7752240000E-01
H22 6.6612030000E-01 8.4983470000E-03 2.2247760000E-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
