#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001997.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_20001997
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 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                 104.30352378456
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.46433224680829
_cell_length_b                   4.930276
_cell_length_c                   7.35214150713253
_cell_volume                     191.931
_journal_article_reference       014106
_cod_data_source_file            'data_0192.poscar.cif'
_tcod_computation_log_file
;cod-1511808       5.5699872E+00 7.4285000E+00 2.4870700E+00 2.4659000E-02 2.5117290E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.4642820000E+00   0.0000000000E+00   2.3433480000E-02
  0.0000000000E+00   4.9302760000E+00   0.0000000000E+00
 -1.8469450000E+00   0.0000000000E+00   7.1163740000E+00
C   H  
  8  20
Direct
  1.3618650000E-01   9.8431290000E-01   5.9423490000E-02
  8.6381350000E-01   1.5687080000E-02   9.4057650000E-01
  8.6381350000E-01   4.8431290000E-01   4.4057650000E-01
  1.3618650000E-01   5.1568710000E-01   5.5942350000E-01
  2.7934370000E-01   2.5441500000E-01   9.7131030000E-02
  7.2065630000E-01   7.4558500000E-01   9.0286900000E-01
  7.2065630000E-01   7.5441500000E-01   4.0286900000E-01
  2.7934370000E-01   2.4558500000E-01   5.9713100000E-01
  2.3878090000E-01   8.4423040000E-01   9.8905210000E-01
  7.6121910000E-01   1.5576960000E-01   1.0947960000E-02
  7.6121910000E-01   3.4423040000E-01   5.1094790000E-01
  2.3878090000E-01   6.5576960000E-01   4.8905200000E-01
  1.3282070000E-01   8.8802130000E-01   1.9346900000E-01
  8.6717930000E-01   1.1197870000E-01   8.0653100000E-01
  8.6717930000E-01   3.8802130000E-01   3.0653100000E-01
  1.3282070000E-01   6.1197870000E-01   6.9346900000E-01
  4.6863840000E-01   2.2538160000E-01   1.8772910000E-01
  5.3136170000E-01   7.7461840000E-01   8.1227090000E-01
  5.3136170000E-01   7.2538160000E-01   3.1227090000E-01
  4.6863840000E-01   2.7461840000E-01   6.8772910000E-01
  1.7991840000E-01   3.9912210000E-01   1.6597740000E-01
  8.2008160000E-01   6.0087790000E-01   8.3402260000E-01
  8.2008160000E-01   8.9912210000E-01   3.3402260000E-01
  1.7991840000E-01   1.0087790000E-01   6.6597740000E-01
  2.9893120000E-01   3.4729940000E-01   9.6640040000E-01
  7.0106880000E-01   6.5270060000E-01   3.3599640000E-02
  7.0106880000E-01   8.4729940000E-01   5.3359960000E-01
  2.9893120000E-01   1.5270060000E-01   4.6640040000E-01
;
_tcod_database_code              20001997
_tcod_initial_cell_param_db_code 1511808
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/1511808.cif
_tcod_initial_coordinate_db_code 1511808
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/1511808.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    7.4285
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         2.511729
_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 1.3618650000E-01 9.8431290000E-01 5.9423490000E-02
C2 8.6381350000E-01 1.5687080000E-02 9.4057650000E-01
C3 8.6381350000E-01 4.8431290000E-01 4.4057650000E-01
C4 1.3618650000E-01 5.1568710000E-01 5.5942350000E-01
C5 2.7934370000E-01 2.5441500000E-01 9.7131030000E-02
C6 7.2065630000E-01 7.4558500000E-01 9.0286900000E-01
C7 7.2065630000E-01 7.5441500000E-01 4.0286900000E-01
C8 2.7934370000E-01 2.4558500000E-01 5.9713100000E-01
H1 2.3878090000E-01 8.4423040000E-01 9.8905210000E-01
H2 7.6121910000E-01 1.5576960000E-01 1.0947960000E-02
H3 7.6121910000E-01 3.4423040000E-01 5.1094790000E-01
H4 2.3878090000E-01 6.5576960000E-01 4.8905200000E-01
H5 1.3282070000E-01 8.8802130000E-01 1.9346900000E-01
H6 8.6717930000E-01 1.1197870000E-01 8.0653100000E-01
H7 8.6717930000E-01 3.8802130000E-01 3.0653100000E-01
H8 1.3282070000E-01 6.1197870000E-01 6.9346900000E-01
H9 4.6863840000E-01 2.2538160000E-01 1.8772910000E-01
H10 5.3136170000E-01 7.7461840000E-01 8.1227090000E-01
H11 5.3136170000E-01 7.2538160000E-01 3.1227090000E-01
H12 4.6863840000E-01 2.7461840000E-01 6.8772910000E-01
H13 1.7991840000E-01 3.9912210000E-01 1.6597740000E-01
H14 8.2008160000E-01 6.0087790000E-01 8.3402260000E-01
H15 8.2008160000E-01 8.9912210000E-01 3.3402260000E-01
H16 1.7991840000E-01 1.0087790000E-01 6.6597740000E-01
H17 2.9893120000E-01 3.4729940000E-01 9.6640040000E-01
H18 7.0106880000E-01 6.5270060000E-01 3.3599640000E-02
H19 7.0106880000E-01 8.4729940000E-01 5.3359960000E-01
H20 2.9893120000E-01 1.5270060000E-01 4.6640040000E-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
