#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001996.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_20001996
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            'C12 H32'
_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                 91.3095542328432
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.90217153214026
_cell_length_b                   12.11121
_cell_length_c                   6.49006256502867
_cell_volume                     306.640
_journal_article_reference       014106
_cod_data_source_file            'data_0191.poscar.cif'
_tcod_computation_log_file
;cod-1511801       5.5021732E+00 7.4744000E+00 2.4088000E+00 2.5382000E-02 2.4341820E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  3.9021660000E+00   0.0000000000E+00  -6.5707450000E-03
  0.0000000000E+00   1.2111210000E+01   0.0000000000E+00
 -1.3739840000E-01   0.0000000000E+00   6.4886080000E+00
C   H  
 12  32
Direct
  2.1535280000E-01   9.4997960000E-01   2.1582750000E-01
  7.8464720000E-01   5.0020350000E-02   7.8417250000E-01
  2.8464720000E-01   4.4997960000E-01   2.8417250000E-01
  7.1535280000E-01   5.5002040000E-01   7.1582750000E-01
  3.1059830000E-01   8.7505090000E-01   3.9928440000E-01
  6.8940170000E-01   1.2494910000E-01   6.0071560000E-01
  1.8940170000E-01   3.7505090000E-01   1.0071560000E-01
  8.1059830000E-01   6.2494910000E-01   8.9928440000E-01
  2.2884340000E-01   7.5297010000E-01   3.5688700000E-01
  7.7115660000E-01   2.4702990000E-01   6.4311300000E-01
  2.7115660000E-01   2.5297010000E-01   1.4311300000E-01
  7.2884340000E-01   7.4702990000E-01   8.5688700000E-01
  9.3825710000E-01   9.5113120000E-01   1.8641500000E-01
  6.1742900000E-02   4.8868760000E-02   8.1358510000E-01
  5.6174290000E-01   4.5113120000E-01   3.1358500000E-01
  4.3825710000E-01   5.4886880000E-01   6.8641490000E-01
  3.3569410000E-01   9.2104380000E-01   7.4996610000E-02
  6.6430600000E-01   7.8956220000E-02   9.2500340000E-01
  1.6430590000E-01   4.2104380000E-01   4.2500340000E-01
  8.3569400000E-01   5.7895620000E-01   5.7499660000E-01
  2.9833680000E-01   3.4980830000E-02   2.4290380000E-01
  7.0166320000E-01   9.6501920000E-01   7.5709620000E-01
  2.0166320000E-01   5.3498080000E-01   2.5709620000E-01
  7.9833680000E-01   4.6501920000E-01   7.4290380000E-01
  5.8443230000E-01   8.8357380000E-01   4.3624950000E-01
  4.1556770000E-01   1.1642620000E-01   5.6375050000E-01
  9.1556770000E-01   3.8357380000E-01   6.3750500000E-02
  8.4432350000E-02   6.1642620000E-01   9.3624950000E-01
  1.7694880000E-01   9.0282220000E-01   5.3691280000E-01
  8.2305120000E-01   9.7177790000E-02   4.6308720000E-01
  3.2305120000E-01   4.0282220000E-01   9.6308720000E-01
  6.7694880000E-01   5.9717780000E-01   3.6912770000E-02
  9.5424830000E-01   7.4005420000E-01   3.2763670000E-01
  4.5751690000E-02   2.5994580000E-01   6.7236330000E-01
  5.4575170000E-01   2.4005420000E-01   1.7236330000E-01
  4.5424830000E-01   7.5994580000E-01   8.2763670000E-01
  3.0706960000E-01   7.0056970000E-01   4.8657970000E-01
  6.9293040000E-01   2.9943030000E-01   5.1342030000E-01
  1.9293040000E-01   2.0056970000E-01   1.3420290000E-02
  8.0706960000E-01   7.9943030000E-01   9.8657970000E-01
  3.6327560000E-01   7.2403750000E-01   2.2098060000E-01
  6.3672440000E-01   2.7596250000E-01   7.7901940000E-01
  1.3672440000E-01   2.2403750000E-01   2.7901940000E-01
  8.6327560000E-01   7.7596250000E-01   7.2098060000E-01
;
_tcod_database_code              20001996
_tcod_initial_cell_param_db_code 1511801
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/1511801.cif
_tcod_initial_coordinate_db_code 1511801
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/1511801.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    7.4744
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         2.434182
_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 2.1535280000E-01 9.4997960000E-01 2.1582750000E-01
C2 7.8464720000E-01 5.0020350000E-02 7.8417250000E-01
C3 2.8464720000E-01 4.4997960000E-01 2.8417250000E-01
C4 7.1535280000E-01 5.5002040000E-01 7.1582750000E-01
C5 3.1059830000E-01 8.7505090000E-01 3.9928440000E-01
C6 6.8940170000E-01 1.2494910000E-01 6.0071560000E-01
C7 1.8940170000E-01 3.7505090000E-01 1.0071560000E-01
C8 8.1059830000E-01 6.2494910000E-01 8.9928440000E-01
C9 2.2884340000E-01 7.5297010000E-01 3.5688700000E-01
C10 7.7115660000E-01 2.4702990000E-01 6.4311300000E-01
C11 2.7115660000E-01 2.5297010000E-01 1.4311300000E-01
C12 7.2884340000E-01 7.4702990000E-01 8.5688700000E-01
H1 9.3825710000E-01 9.5113120000E-01 1.8641500000E-01
H2 6.1742900000E-02 4.8868760000E-02 8.1358510000E-01
H3 5.6174290000E-01 4.5113120000E-01 3.1358500000E-01
H4 4.3825710000E-01 5.4886880000E-01 6.8641490000E-01
H5 3.3569410000E-01 9.2104380000E-01 7.4996610000E-02
H6 6.6430600000E-01 7.8956220000E-02 9.2500340000E-01
H7 1.6430590000E-01 4.2104380000E-01 4.2500340000E-01
H8 8.3569400000E-01 5.7895620000E-01 5.7499660000E-01
H9 2.9833680000E-01 3.4980830000E-02 2.4290380000E-01
H10 7.0166320000E-01 9.6501920000E-01 7.5709620000E-01
H11 2.0166320000E-01 5.3498080000E-01 2.5709620000E-01
H12 7.9833680000E-01 4.6501920000E-01 7.4290380000E-01
H13 5.8443230000E-01 8.8357380000E-01 4.3624950000E-01
H14 4.1556770000E-01 1.1642620000E-01 5.6375050000E-01
H15 9.1556770000E-01 3.8357380000E-01 6.3750500000E-02
H16 8.4432350000E-02 6.1642620000E-01 9.3624950000E-01
H17 1.7694880000E-01 9.0282220000E-01 5.3691280000E-01
H18 8.2305120000E-01 9.7177790000E-02 4.6308720000E-01
H19 3.2305120000E-01 4.0282220000E-01 9.6308720000E-01
H20 6.7694880000E-01 5.9717780000E-01 3.6912770000E-02
H21 9.5424830000E-01 7.4005420000E-01 3.2763670000E-01
H22 4.5751690000E-02 2.5994580000E-01 6.7236330000E-01
H23 5.4575170000E-01 2.4005420000E-01 1.7236330000E-01
H24 4.5424830000E-01 7.5994580000E-01 8.2763670000E-01
H25 3.0706960000E-01 7.0056970000E-01 4.8657970000E-01
H26 6.9293040000E-01 2.9943030000E-01 5.1342030000E-01
H27 1.9293040000E-01 2.0056970000E-01 1.3420290000E-02
H28 8.0706960000E-01 7.9943030000E-01 9.8657970000E-01
H29 3.6327560000E-01 7.2403750000E-01 2.2098060000E-01
H30 6.3672440000E-01 2.7596250000E-01 7.7901940000E-01
H31 1.3672440000E-01 2.2403750000E-01 2.7901940000E-01
H32 8.6327560000E-01 7.7596250000E-01 7.2098060000E-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
