#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001982.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_20001982
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            'C8 H8'
_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
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.701755
_cell_length_b                   5.701755
_cell_length_c                   5.701755
_cell_volume                     185.364
_journal_article_reference       014106
_cod_data_source_file            'data_0177.poscar.cif'
_tcod_computation_log_file
;cod-2100840       6.2284793E+00 4.7651000E+00 2.3722200E+00 3.0574500E-01 2.6779650E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.7017550000E+00   0.0000000000E+00   0.0000000000E+00
  0.0000000000E+00   5.7017550000E+00   0.0000000000E+00
  0.0000000000E+00   0.0000000000E+00   5.7017550000E+00
C   H  
  8   8
Direct
  6.0966420000E-02   6.0966420000E-02   6.0966420000E-02
  9.3903360000E-01   9.3903360000E-01   9.3903360000E-01
  4.3903360000E-01   9.3903360000E-01   5.6096640000E-01
  5.6096640000E-01   6.0966420000E-02   4.3903360000E-01
  9.3903360000E-01   5.6096640000E-01   4.3903360000E-01
  6.0966420000E-02   4.3903360000E-01   5.6096640000E-01
  5.6096640000E-01   4.3903360000E-01   9.3903360000E-01
  4.3903360000E-01   5.6096640000E-01   6.0966420000E-02
  1.6864650000E-01   1.6864650000E-01   1.6864650000E-01
  8.3135350000E-01   8.3135350000E-01   8.3135350000E-01
  3.3135350000E-01   8.3135350000E-01   6.6864650000E-01
  6.6864650000E-01   1.6864650000E-01   3.3135350000E-01
  8.3135350000E-01   6.6864650000E-01   3.3135350000E-01
  1.6864650000E-01   3.3135350000E-01   6.6864650000E-01
  6.6864650000E-01   3.3135350000E-01   8.3135350000E-01
  3.3135350000E-01   6.6864650000E-01   1.6864650000E-01
;
_tcod_database_code              20001982
_tcod_initial_cell_param_db_code 2100840
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2100840.cif
_tcod_initial_coordinate_db_code 2100840
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2100840.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    4.7651
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         2.677965
_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 6.0966420000E-02 6.0966420000E-02 6.0966420000E-02
C2 9.3903360000E-01 9.3903360000E-01 9.3903360000E-01
C3 4.3903360000E-01 9.3903360000E-01 5.6096640000E-01
C4 5.6096640000E-01 6.0966420000E-02 4.3903360000E-01
C5 9.3903360000E-01 5.6096640000E-01 4.3903360000E-01
C6 6.0966420000E-02 4.3903360000E-01 5.6096640000E-01
C7 5.6096640000E-01 4.3903360000E-01 9.3903360000E-01
C8 4.3903360000E-01 5.6096640000E-01 6.0966420000E-02
H1 1.6864650000E-01 1.6864650000E-01 1.6864650000E-01
H2 8.3135350000E-01 8.3135350000E-01 8.3135350000E-01
H3 3.3135350000E-01 8.3135350000E-01 6.6864650000E-01
H4 6.6864650000E-01 1.6864650000E-01 3.3135350000E-01
H5 8.3135350000E-01 6.6864650000E-01 3.3135350000E-01
H6 1.6864650000E-01 3.3135350000E-01 6.6864650000E-01
H7 6.6864650000E-01 3.3135350000E-01 8.3135350000E-01
H8 3.3135350000E-01 6.6864650000E-01 1.6864650000E-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
