#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001981.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_20001981
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 H20'
_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                 102.441471235662
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   15.2492439837668
_cell_length_b                   3.678914
_cell_length_c                   8.25172680210712
_cell_volume                     452.056
_journal_article_reference       014106
_cod_data_source_file            'data_0176.poscar.cif'
_tcod_computation_log_file
;cod-2100608       7.3426481E+00 2.1537000E+00 3.8110000E+00 1.1158000E-01 3.9225800E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  1.5249210000E+01   0.0000000000E+00   3.2193980000E-02
  0.0000000000E+00   3.6789140000E+00   0.0000000000E+00
 -1.7947780000E+00   0.0000000000E+00   8.0541770000E+00
C   H  
 32  20
Direct
  6.5648290000E-01   2.9591970000E-02   8.8293790000E-01
  3.4351710000E-01   9.7040800000E-01   1.1706210000E-01
  8.4351710000E-01   5.2959200000E-01   1.1706210000E-01
  1.5648290000E-01   4.7040800000E-01   8.8293790000E-01
  6.8116930000E-01   1.5824990000E-01   7.4003740000E-01
  3.1883070000E-01   8.4175010000E-01   2.5996260000E-01
  8.1883070000E-01   6.5824990000E-01   2.5996260000E-01
  1.8116930000E-01   3.4175010000E-01   7.4003740000E-01
  6.2000130000E-01   1.4631010000E-01   5.8554690000E-01
  3.7999870000E-01   8.5368980000E-01   4.1445310000E-01
  8.7999870000E-01   6.4631020000E-01   4.1445310000E-01
  1.2000130000E-01   3.5368990000E-01   5.8554690000E-01
  6.4276700000E-01   2.7409010000E-01   4.3531710000E-01
  3.5723300000E-01   7.2590990000E-01   5.6468290000E-01
  8.5723300000E-01   7.7409010000E-01   5.6468290000E-01
  1.4276700000E-01   2.2590990000E-01   4.3531710000E-01
  4.1780390000E-01   7.3431860000E-01   7.1296590000E-01
  5.8219610000E-01   2.6568140000E-01   2.8703410000E-01
  8.2196090000E-02   2.3431860000E-01   2.8703410000E-01
  9.1780390000E-01   7.6568140000E-01   7.1296590000E-01
  5.0718750000E-01   8.7213180000E-01   7.2481010000E-01
  4.9281250000E-01   1.2786830000E-01   2.7518990000E-01
  9.9281250000E-01   3.7213170000E-01   2.7518990000E-01
  7.1874600000E-03   6.2786820000E-01   7.2481010000E-01
  5.7125250000E-01   8.8411240000E-01   8.7552870000E-01
  4.2874750000E-01   1.1588760000E-01   1.2447130000E-01
  9.2874750000E-01   3.8411240000E-01   1.2447130000E-01
  7.1252550000E-02   6.1588760000E-01   8.7552870000E-01
  5.3169030000E-01   4.4844700000E-03   5.7740250000E-01
  4.6830970000E-01   9.9551550000E-01   4.2259750000E-01
  9.6830970000E-01   5.0448450000E-01   4.2259750000E-01
  3.1690310000E-02   4.9551550000E-01   5.7740250000E-01
  7.0376150000E-01   4.5491840000E-02   1.3631840000E-03
  2.9623850000E-01   9.5450820000E-01   9.9863680000E-01
  7.9623850000E-01   5.4549180000E-01   9.9863680000E-01
  2.0376150000E-01   4.5450820000E-01   1.3631840000E-03
  7.4742230000E-01   2.7451910000E-01   7.4700790000E-01
  2.5257770000E-01   7.2548090000E-01   2.5299210000E-01
  7.5257770000E-01   7.7451910000E-01   2.5299210000E-01
  2.4742230000E-01   2.2548090000E-01   7.4700790000E-01
  7.0967560000E-01   3.7974820000E-01   4.4205290000E-01
  2.9032440000E-01   6.2025180000E-01   5.5794710000E-01
  7.9032440000E-01   8.7974820000E-01   5.5794710000E-01
  2.0967560000E-01   1.2025180000E-01   4.4205290000E-01
  3.9903910000E-01   6.3525230000E-01   8.2477940000E-01
  6.0096090000E-01   3.6474770000E-01   1.7522060000E-01
  1.0096090000E-01   1.3525230000E-01   1.7522060000E-01
  8.9903910000E-01   8.6474770000E-01   8.2477940000E-01
  5.5352570000E-01   7.8054230000E-01   9.8715520000E-01
  4.4647430000E-01   2.1945770000E-01   1.2844770000E-02
  9.4647430000E-01   2.8054230000E-01   1.2844770000E-02
  5.3525720000E-02   7.1945770000E-01   9.8715520000E-01
;
_tcod_database_code              20001981
_tcod_initial_cell_param_db_code 2100608
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2100608.cif
_tcod_initial_coordinate_db_code 2100608
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2100608.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.1537
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.92258
_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 6.5648290000E-01 2.9591970000E-02 8.8293790000E-01
C2 3.4351710000E-01 9.7040800000E-01 1.1706210000E-01
C3 8.4351710000E-01 5.2959200000E-01 1.1706210000E-01
C4 1.5648290000E-01 4.7040800000E-01 8.8293790000E-01
C5 6.8116930000E-01 1.5824990000E-01 7.4003740000E-01
C6 3.1883070000E-01 8.4175010000E-01 2.5996260000E-01
C7 8.1883070000E-01 6.5824990000E-01 2.5996260000E-01
C8 1.8116930000E-01 3.4175010000E-01 7.4003740000E-01
C9 6.2000130000E-01 1.4631010000E-01 5.8554690000E-01
C10 3.7999870000E-01 8.5368980000E-01 4.1445310000E-01
C11 8.7999870000E-01 6.4631020000E-01 4.1445310000E-01
C12 1.2000130000E-01 3.5368990000E-01 5.8554690000E-01
C13 6.4276700000E-01 2.7409010000E-01 4.3531710000E-01
C14 3.5723300000E-01 7.2590990000E-01 5.6468290000E-01
C15 8.5723300000E-01 7.7409010000E-01 5.6468290000E-01
C16 1.4276700000E-01 2.2590990000E-01 4.3531710000E-01
C17 4.1780390000E-01 7.3431860000E-01 7.1296590000E-01
C18 5.8219610000E-01 2.6568140000E-01 2.8703410000E-01
C19 8.2196090000E-02 2.3431860000E-01 2.8703410000E-01
C20 9.1780390000E-01 7.6568140000E-01 7.1296590000E-01
C21 5.0718750000E-01 8.7213180000E-01 7.2481010000E-01
C22 4.9281250000E-01 1.2786830000E-01 2.7518990000E-01
C23 9.9281250000E-01 3.7213170000E-01 2.7518990000E-01
C24 7.1874600000E-03 6.2786820000E-01 7.2481010000E-01
C25 5.7125250000E-01 8.8411240000E-01 8.7552870000E-01
C26 4.2874750000E-01 1.1588760000E-01 1.2447130000E-01
C27 9.2874750000E-01 3.8411240000E-01 1.2447130000E-01
C28 7.1252550000E-02 6.1588760000E-01 8.7552870000E-01
C29 5.3169030000E-01 4.4844700000E-03 5.7740250000E-01
C30 4.6830970000E-01 9.9551550000E-01 4.2259750000E-01
C31 9.6830970000E-01 5.0448450000E-01 4.2259750000E-01
C32 3.1690310000E-02 4.9551550000E-01 5.7740250000E-01
H1 7.0376150000E-01 4.5491840000E-02 1.3631840000E-03
H2 2.9623850000E-01 9.5450820000E-01 9.9863680000E-01
H3 7.9623850000E-01 5.4549180000E-01 9.9863680000E-01
H4 2.0376150000E-01 4.5450820000E-01 1.3631840000E-03
H5 7.4742230000E-01 2.7451910000E-01 7.4700790000E-01
H6 2.5257770000E-01 7.2548090000E-01 2.5299210000E-01
H7 7.5257770000E-01 7.7451910000E-01 2.5299210000E-01
H8 2.4742230000E-01 2.2548090000E-01 7.4700790000E-01
H9 7.0967560000E-01 3.7974820000E-01 4.4205290000E-01
H10 2.9032440000E-01 6.2025180000E-01 5.5794710000E-01
H11 7.9032440000E-01 8.7974820000E-01 5.5794710000E-01
H12 2.0967560000E-01 1.2025180000E-01 4.4205290000E-01
H13 3.9903910000E-01 6.3525230000E-01 8.2477940000E-01
H14 6.0096090000E-01 3.6474770000E-01 1.7522060000E-01
H15 1.0096090000E-01 1.3525230000E-01 1.7522060000E-01
H16 8.9903910000E-01 8.6474770000E-01 8.2477940000E-01
H17 5.5352570000E-01 7.8054230000E-01 9.8715520000E-01
H18 4.4647430000E-01 2.1945770000E-01 1.2844770000E-02
H19 9.4647430000E-01 2.8054230000E-01 1.2844770000E-02
H20 5.3525720000E-02 7.1945770000E-01 9.8715520000E-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
