#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001983.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_20001983
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            'C20 H28'
_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                 93.815709067716
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.55867558124121
_cell_length_b                   15.11397
_cell_length_c                   5.63262804701262
_cell_volume                     387.226
_journal_article_reference       014106
_cod_data_source_file            'data_0178.poscar.cif'
_tcod_computation_log_file
;cod-2200839       6.1547775E+00 3.6822000E+00 3.0848000E+00 1.4735800E-01 3.2321580E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.5576050000E+00   0.0000000000E+00   9.8791290000E-02
  0.0000000000E+00   1.5113970000E+01   0.0000000000E+00
 -4.9654350000E-01   0.0000000000E+00   5.6106990000E+00
C   H  
 20  28
Direct
  9.8589290000E-01   2.8472780000E-01   2.2570460000E-01
  1.4107130000E-02   7.1527220000E-01   7.7429540000E-01
  5.1410710000E-01   7.8472780000E-01   2.7429540000E-01
  4.8589290000E-01   2.1527220000E-01   7.2570460000E-01
  8.4330870000E-01   3.6605850000E-01   3.2613280000E-01
  1.5669130000E-01   6.3394150000E-01   6.7386720000E-01
  6.5669130000E-01   8.6605850000E-01   1.7386720000E-01
  3.4330870000E-01   1.3394150000E-01   8.2613280000E-01
  9.5354580000E-01   3.9162860000E-01   5.7722300000E-01
  4.6454240000E-02   6.0837150000E-01   4.2277700000E-01
  5.4645420000E-01   8.9162850000E-01   9.2277700000E-01
  4.5354580000E-01   1.0837140000E-01   7.7223050000E-02
  6.4615870000E-01   4.1282900000E-01   2.0116800000E-01
  3.5384130000E-01   5.8717100000E-01   7.9883200000E-01
  8.5384130000E-01   9.1282900000E-01   2.9883200000E-01
  1.4615870000E-01   8.7171050000E-02   7.0116800000E-01
  4.5732640000E-01   4.6206360000E-01   7.2053120000E-02
  5.4267360000E-01   5.3793640000E-01   9.2794690000E-01
  4.2673590000E-02   9.6206360000E-01   4.2794690000E-01
  9.5732640000E-01   3.7936440000E-02   5.7205310000E-01
  9.0694750000E-01   2.7150080000E-01   4.2758890000E-02
  9.3052540000E-02   7.2849920000E-01   9.5724110000E-01
  5.9305250000E-01   7.7150080000E-01   4.5724110000E-01
  4.0694750000E-01   2.2849920000E-01   5.4275890000E-01
  9.4398880000E-01   2.2616100000E-01   3.3336420000E-01
  5.6011200000E-02   7.7383900000E-01   6.6663590000E-01
  5.5601120000E-01   7.2616100000E-01   1.6663580000E-01
  4.4398880000E-01   2.7383900000E-01   8.3336410000E-01
  2.2433250000E-01   2.9435390000E-01   2.3119290000E-01
  7.7566750000E-01   7.0564610000E-01   7.6880710000E-01
  2.7566750000E-01   7.9435390000E-01   2.6880710000E-01
  7.2433250000E-01   2.0564610000E-01   7.3119290000E-01
  1.8692920000E-01   4.0991730000E-01   5.7999220000E-01
  8.1307080000E-01   5.9008270000E-01   4.2000780000E-01
  3.1307080000E-01   9.0991730000E-01   9.2000780000E-01
  6.8692920000E-01   9.0082650000E-02   7.9992160000E-02
  9.3707500000E-01   3.3559790000E-01   6.9840700000E-01
  6.2925040000E-02   6.6440210000E-01   3.0159300000E-01
  5.6292500000E-01   8.3559790000E-01   8.0159300000E-01
  4.3707500000E-01   1.6440210000E-01   1.9840700000E-01
  8.3035220000E-01   4.4703360000E-01   6.4374190000E-01
  1.6964780000E-01   5.5296640000E-01   3.5625810000E-01
  6.6964780000E-01   9.4703360000E-01   8.5625810000E-01
  3.3035220000E-01   5.2966410000E-02   1.4374190000E-01
  2.2304280000E-01   4.4760560000E-01   6.9102280000E-02
  7.7695730000E-01   5.5239440000E-01   9.3089770000E-01
  2.7695720000E-01   9.4760560000E-01   4.3089770000E-01
  7.2304270000E-01   5.2394400000E-02   5.6910230000E-01
;
_tcod_database_code              20001983
_tcod_initial_cell_param_db_code 2200839
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2200839.cif
_tcod_initial_coordinate_db_code 2200839
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2200839.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.6822
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.232158
_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 9.8589290000E-01 2.8472780000E-01 2.2570460000E-01
C2 1.4107130000E-02 7.1527220000E-01 7.7429540000E-01
C3 5.1410710000E-01 7.8472780000E-01 2.7429540000E-01
C4 4.8589290000E-01 2.1527220000E-01 7.2570460000E-01
C5 8.4330870000E-01 3.6605850000E-01 3.2613280000E-01
C6 1.5669130000E-01 6.3394150000E-01 6.7386720000E-01
C7 6.5669130000E-01 8.6605850000E-01 1.7386720000E-01
C8 3.4330870000E-01 1.3394150000E-01 8.2613280000E-01
C9 9.5354580000E-01 3.9162860000E-01 5.7722300000E-01
C10 4.6454240000E-02 6.0837150000E-01 4.2277700000E-01
C11 5.4645420000E-01 8.9162850000E-01 9.2277700000E-01
C12 4.5354580000E-01 1.0837140000E-01 7.7223050000E-02
C13 6.4615870000E-01 4.1282900000E-01 2.0116800000E-01
C14 3.5384130000E-01 5.8717100000E-01 7.9883200000E-01
C15 8.5384130000E-01 9.1282900000E-01 2.9883200000E-01
C16 1.4615870000E-01 8.7171050000E-02 7.0116800000E-01
C17 4.5732640000E-01 4.6206360000E-01 7.2053120000E-02
C18 5.4267360000E-01 5.3793640000E-01 9.2794690000E-01
C19 4.2673590000E-02 9.6206360000E-01 4.2794690000E-01
C20 9.5732640000E-01 3.7936440000E-02 5.7205310000E-01
H1 9.0694750000E-01 2.7150080000E-01 4.2758890000E-02
H2 9.3052540000E-02 7.2849920000E-01 9.5724110000E-01
H3 5.9305250000E-01 7.7150080000E-01 4.5724110000E-01
H4 4.0694750000E-01 2.2849920000E-01 5.4275890000E-01
H5 9.4398880000E-01 2.2616100000E-01 3.3336420000E-01
H6 5.6011200000E-02 7.7383900000E-01 6.6663590000E-01
H7 5.5601120000E-01 7.2616100000E-01 1.6663580000E-01
H8 4.4398880000E-01 2.7383900000E-01 8.3336410000E-01
H9 2.2433250000E-01 2.9435390000E-01 2.3119290000E-01
H10 7.7566750000E-01 7.0564610000E-01 7.6880710000E-01
H11 2.7566750000E-01 7.9435390000E-01 2.6880710000E-01
H12 7.2433250000E-01 2.0564610000E-01 7.3119290000E-01
H13 1.8692920000E-01 4.0991730000E-01 5.7999220000E-01
H14 8.1307080000E-01 5.9008270000E-01 4.2000780000E-01
H15 3.1307080000E-01 9.0991730000E-01 9.2000780000E-01
H16 6.8692920000E-01 9.0082650000E-02 7.9992160000E-02
H17 9.3707500000E-01 3.3559790000E-01 6.9840700000E-01
H18 6.2925040000E-02 6.6440210000E-01 3.0159300000E-01
H19 5.6292500000E-01 8.3559790000E-01 8.0159300000E-01
H20 4.3707500000E-01 1.6440210000E-01 1.9840700000E-01
H21 8.3035220000E-01 4.4703360000E-01 6.4374190000E-01
H22 1.6964780000E-01 5.5296640000E-01 3.5625810000E-01
H23 6.6964780000E-01 9.4703360000E-01 8.5625810000E-01
H24 3.3035220000E-01 5.2966410000E-02 1.4374190000E-01
H25 2.2304280000E-01 4.4760560000E-01 6.9102280000E-02
H26 7.7695730000E-01 5.5239440000E-01 9.3089770000E-01
H27 2.7695720000E-01 9.4760560000E-01 4.3089770000E-01
H28 7.2304270000E-01 5.2394400000E-02 5.6910230000E-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
