#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001993.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_20001993
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            'C36 H24'
_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                90
_cell_angle_beta                 90.3651802704743
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.09681861926421
_cell_length_b                   6.627156
_cell_length_c                   11.5301799254371
_cell_volume                     542.273
_journal_article_reference       014106
_cod_data_source_file            'data_0188.poscar.cif'
_tcod_computation_log_file
;cod-2004669       7.1923339E+00 1.5309000E+00 3.9491800E+00 1.4882000E-01 4.0980000E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  7.0950060000E+00   0.0000000000E+00   1.6038820000E-01
  0.0000000000E+00   6.6271560000E+00   0.0000000000E+00
 -3.3404640000E-01   0.0000000000E+00   1.1525340000E+01
C   H  
 36  24
Direct
  9.9375690000E-01   5.0875100000E-02   9.4801200000E-01
  6.2430630000E-03   9.4912490000E-01   5.1988020000E-02
  5.0624310000E-01   5.5087510000E-01   5.1988020000E-02
  4.9375690000E-01   4.4912490000E-01   9.4801200000E-01
  4.6531980000E-02   2.6141890000E-01   9.2768910000E-01
  9.5346800000E-01   7.3858110000E-01   7.2310890000E-02
  4.5346800000E-01   7.6141890000E-01   7.2310890000E-02
  5.4653200000E-01   2.3858110000E-01   9.2768910000E-01
  2.2580030000E-02   3.0920170000E-01   8.1361640000E-01
  9.7742000000E-01   6.9079830000E-01   1.8638360000E-01
  4.7742000000E-01   8.0920170000E-01   1.8638360000E-01
  5.2258000000E-01   1.9079830000E-01   8.1361640000E-01
  9.5031640000E-01   1.3386800000E-01   7.5187450000E-01
  4.9683580000E-02   8.6613200000E-01   2.4812550000E-01
  5.4968360000E-01   6.3386800000E-01   2.4812550000E-01
  4.5031640000E-01   3.6613200000E-01   7.5187450000E-01
  9.2769420000E-01   9.7308960000E-01   8.3323210000E-01
  7.2305780000E-02   2.6910360000E-02   1.6676790000E-01
  5.7230580000E-01   4.7308960000E-01   1.6676790000E-01
  4.2769420000E-01   5.2691040000E-01   8.3323210000E-01
  8.4758200000E-01   7.9244970000E-01   7.9549900000E-01
  1.5241800000E-01   2.0755030000E-01   2.0450100000E-01
  6.5241800000E-01   2.9244970000E-01   2.0450100000E-01
  3.4758200000E-01   7.0755030000E-01   7.9549900000E-01
  7.9501560000E-01   7.7086350000E-01   6.7808240000E-01
  2.0498440000E-01   2.2913650000E-01   3.2191760000E-01
  7.0498440000E-01   2.7086350000E-01   3.2191760000E-01
  2.9501560000E-01   7.2913650000E-01   6.7808240000E-01
  8.2034930000E-01   9.2830240000E-01   5.9913810000E-01
  1.7965070000E-01   7.1697620000E-02   4.0086190000E-01
  6.7965070000E-01   4.2830240000E-01   4.0086190000E-01
  3.2034930000E-01   5.7169760000E-01   5.9913810000E-01
  8.9925030000E-01   1.1211540000E-01   6.3590570000E-01
  1.0074970000E-01   8.8788460000E-01   3.6409430000E-01
  6.0074970000E-01   6.1211540000E-01   3.6409430000E-01
  3.9925030000E-01   3.8788460000E-01   6.3590570000E-01
  1.0025090000E-01   3.6293840000E-01   9.9276730000E-01
  8.9974910000E-01   6.3706160000E-01   7.2327470000E-03
  3.9974910000E-01   8.6293840000E-01   7.2327470000E-03
  6.0025090000E-01   1.3706160000E-01   9.9276730000E-01
  5.0478440000E-02   4.5302500000E-01   7.7344820000E-01
  9.4952160000E-01   5.4697500000E-01   2.2655180000E-01
  4.4952160000E-01   9.5302500000E-01   2.2655180000E-01
  5.5047840000E-01   4.6974970000E-02   7.7344820000E-01
  8.2099500000E-01   6.6784850000E-01   8.5352230000E-01
  1.7900500000E-01   3.3215150000E-01   1.4647770000E-01
  6.7900500000E-01   1.6784850000E-01   1.4647770000E-01
  3.2099500000E-01   8.3215150000E-01   8.5352230000E-01
  7.3185600000E-01   6.3009720000E-01   6.4968310000E-01
  2.6814400000E-01   3.6990280000E-01   3.5031690000E-01
  7.6814400000E-01   1.3009720000E-01   3.5031690000E-01
  2.3185600000E-01   8.6990280000E-01   6.4968310000E-01
  7.7998710000E-01   9.0894160000E-01   5.0906540000E-01
  2.2001290000E-01   9.1058360000E-02   4.9093460000E-01
  7.2001290000E-01   4.0894160000E-01   4.9093460000E-01
  2.7998710000E-01   5.9105840000E-01   5.0906540000E-01
  9.2077180000E-01   2.3516930000E-01   5.7536440000E-01
  7.9228170000E-02   7.6483070000E-01   4.2463560000E-01
  5.7922820000E-01   7.3516930000E-01   4.2463560000E-01
  4.2077180000E-01   2.6483070000E-01   5.7536440000E-01
;
_tcod_database_code              20001993
_tcod_initial_cell_param_db_code 2004669
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2004669.cif
_tcod_initial_coordinate_db_code 2004669
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2004669.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    1.5309
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.098
_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 9.9375690000E-01 5.0875100000E-02 9.4801200000E-01
C2 6.2430630000E-03 9.4912490000E-01 5.1988020000E-02
C3 5.0624310000E-01 5.5087510000E-01 5.1988020000E-02
C4 4.9375690000E-01 4.4912490000E-01 9.4801200000E-01
C5 4.6531980000E-02 2.6141890000E-01 9.2768910000E-01
C6 9.5346800000E-01 7.3858110000E-01 7.2310890000E-02
C7 4.5346800000E-01 7.6141890000E-01 7.2310890000E-02
C8 5.4653200000E-01 2.3858110000E-01 9.2768910000E-01
C9 2.2580030000E-02 3.0920170000E-01 8.1361640000E-01
C10 9.7742000000E-01 6.9079830000E-01 1.8638360000E-01
C11 4.7742000000E-01 8.0920170000E-01 1.8638360000E-01
C12 5.2258000000E-01 1.9079830000E-01 8.1361640000E-01
C13 9.5031640000E-01 1.3386800000E-01 7.5187450000E-01
C14 4.9683580000E-02 8.6613200000E-01 2.4812550000E-01
C15 5.4968360000E-01 6.3386800000E-01 2.4812550000E-01
C16 4.5031640000E-01 3.6613200000E-01 7.5187450000E-01
C17 9.2769420000E-01 9.7308960000E-01 8.3323210000E-01
C18 7.2305780000E-02 2.6910360000E-02 1.6676790000E-01
C19 5.7230580000E-01 4.7308960000E-01 1.6676790000E-01
C20 4.2769420000E-01 5.2691040000E-01 8.3323210000E-01
C21 8.4758200000E-01 7.9244970000E-01 7.9549900000E-01
C22 1.5241800000E-01 2.0755030000E-01 2.0450100000E-01
C23 6.5241800000E-01 2.9244970000E-01 2.0450100000E-01
C24 3.4758200000E-01 7.0755030000E-01 7.9549900000E-01
C25 7.9501560000E-01 7.7086350000E-01 6.7808240000E-01
C26 2.0498440000E-01 2.2913650000E-01 3.2191760000E-01
C27 7.0498440000E-01 2.7086350000E-01 3.2191760000E-01
C28 2.9501560000E-01 7.2913650000E-01 6.7808240000E-01
C29 8.2034930000E-01 9.2830240000E-01 5.9913810000E-01
C30 1.7965070000E-01 7.1697620000E-02 4.0086190000E-01
C31 6.7965070000E-01 4.2830240000E-01 4.0086190000E-01
C32 3.2034930000E-01 5.7169760000E-01 5.9913810000E-01
C33 8.9925030000E-01 1.1211540000E-01 6.3590570000E-01
C34 1.0074970000E-01 8.8788460000E-01 3.6409430000E-01
C35 6.0074970000E-01 6.1211540000E-01 3.6409430000E-01
C36 3.9925030000E-01 3.8788460000E-01 6.3590570000E-01
H1 1.0025090000E-01 3.6293840000E-01 9.9276730000E-01
H2 8.9974910000E-01 6.3706160000E-01 7.2327470000E-03
H3 3.9974910000E-01 8.6293840000E-01 7.2327470000E-03
H4 6.0025090000E-01 1.3706160000E-01 9.9276730000E-01
H5 5.0478440000E-02 4.5302500000E-01 7.7344820000E-01
H6 9.4952160000E-01 5.4697500000E-01 2.2655180000E-01
H7 4.4952160000E-01 9.5302500000E-01 2.2655180000E-01
H8 5.5047840000E-01 4.6974970000E-02 7.7344820000E-01
H9 8.2099500000E-01 6.6784850000E-01 8.5352230000E-01
H10 1.7900500000E-01 3.3215150000E-01 1.4647770000E-01
H11 6.7900500000E-01 1.6784850000E-01 1.4647770000E-01
H12 3.2099500000E-01 8.3215150000E-01 8.5352230000E-01
H13 7.3185600000E-01 6.3009720000E-01 6.4968310000E-01
H14 2.6814400000E-01 3.6990280000E-01 3.5031690000E-01
H15 7.6814400000E-01 1.3009720000E-01 3.5031690000E-01
H16 2.3185600000E-01 8.6990280000E-01 6.4968310000E-01
H17 7.7998710000E-01 9.0894160000E-01 5.0906540000E-01
H18 2.2001290000E-01 9.1058360000E-02 4.9093460000E-01
H19 7.2001290000E-01 4.0894160000E-01 4.9093460000E-01
H20 2.7998710000E-01 5.9105840000E-01 5.0906540000E-01
H21 9.2077180000E-01 2.3516930000E-01 5.7536440000E-01
H22 7.9228170000E-02 7.6483070000E-01 4.2463560000E-01
H23 5.7922820000E-01 7.3516930000E-01 4.2463560000E-01
H24 4.2077180000E-01 2.6483070000E-01 5.7536440000E-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
