#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001991.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_20001991
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 H36'
_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                 107.724534400736
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   11.4742593515734
_cell_length_b                   4.587937
_cell_length_c                   8.29356980082431
_cell_volume                     415.875
_journal_article_reference       014106
_cod_data_source_file            'data_0186.poscar.cif'
_tcod_computation_log_file
;cod-7111226       5.9011244E+00 4.4780000E+00 2.7033500E+00 5.9691000E-02 2.7630410E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  1.1473080000E+01   0.0000000000E+00  -1.6450830000E-01
  0.0000000000E+00   4.5879370000E+00   0.0000000000E+00
 -2.4113810000E+00   0.0000000000E+00   7.9352720000E+00
C   H  
 20  36
Direct
  5.8465300000E-01   2.4244580000E-01   6.5106900000E-01
  4.1534700000E-01   7.5755420000E-01   3.4893100000E-01
  4.1534700000E-01   7.4244580000E-01   8.4893100000E-01
  5.8465300000E-01   2.5755420000E-01   1.5106900000E-01
  6.8358020000E-01   7.3367860000E-02   7.0495320000E-01
  3.1641980000E-01   9.2663210000E-01   2.9504680000E-01
  3.1641980000E-01   5.7336790000E-01   7.9504680000E-01
  6.8358020000E-01   4.2663210000E-01   2.0495320000E-01
  7.4574900000E-01   9.3020850000E-01   5.8999310000E-01
  2.5425100000E-01   6.9791480000E-02   4.1000690000E-01
  2.5425100000E-01   4.3020850000E-01   9.1000690000E-01
  7.4574900000E-01   5.6979150000E-01   8.9993050000E-02
  8.7318700000E-01   6.3675960000E-02   6.1092590000E-01
  1.2681300000E-01   9.3632400000E-01   3.8907410000E-01
  1.2681300000E-01   5.6367600000E-01   8.8907410000E-01
  8.7318700000E-01   4.3632400000E-01   1.1092590000E-01
  9.3650770000E-01   9.3396710000E-01   4.8895470000E-01
  6.3492260000E-02   6.6032920000E-02   5.1104530000E-01
  6.3492260000E-02   4.3396710000E-01   1.1045290000E-02
  9.3650770000E-01   5.6603290000E-01   9.8895470000E-01
  5.4318410000E-01   3.4810170000E-01   7.3690990000E-01
  4.5681590000E-01   6.5189830000E-01   2.6309010000E-01
  4.5681590000E-01   8.4810170000E-01   7.6309010000E-01
  5.4318410000E-01   1.5189830000E-01   2.3690990000E-01
  5.4052580000E-01   2.7752160000E-01   5.1697940000E-01
  4.5947420000E-01   7.2247840000E-01   4.8302060000E-01
  4.5947420000E-01   7.7752160000E-01   9.8302060000E-01
  5.4052580000E-01   2.2247840000E-01   1.6979440000E-02
  7.2562200000E-01   3.9144360000E-02   8.4027470000E-01
  2.7437800000E-01   9.6085560000E-01   1.5972530000E-01
  2.7437800000E-01   5.3914440000E-01   6.5972530000E-01
  7.2562200000E-01   4.6085560000E-01   3.4027470000E-01
  6.8875720000E-01   9.5183510000E-01   4.5793580000E-01
  3.1124280000E-01   4.8164930000E-02   5.4206420000E-01
  3.1124280000E-01   4.5183510000E-01   4.2064260000E-02
  6.8875720000E-01   5.4816490000E-01   9.5793580000E-01
  7.5589700000E-01   6.9578220000E-01   6.1753730000E-01
  2.4410300000E-01   3.0421780000E-01   3.8246270000E-01
  2.4410300000E-01   1.9578220000E-01   8.8246270000E-01
  7.5589700000E-01   8.0421780000E-01   1.1753730000E-01
  8.6305710000E-01   2.9979990000E-01   5.9000390000E-01
  1.3694290000E-01   7.0020010000E-01   4.0999610000E-01
  1.3694290000E-01   7.9979990000E-01   9.0999610000E-01
  8.6305710000E-01   2.0020010000E-01   9.0003900000E-02
  9.3145540000E-01   3.4298980000E-02   7.4189010000E-01
  6.8544550000E-02   9.6570100000E-01   2.5810990000E-01
  6.8544550000E-02   5.3429900000E-01   7.5810990000E-01
  9.3145540000E-01   4.6570100000E-01   2.4189010000E-01
  8.7813820000E-01   9.6746970000E-01   3.5839790000E-01
  1.2186180000E-01   3.2530350000E-02   6.4160210000E-01
  1.2186180000E-01   4.6746970000E-01   1.4160210000E-01
  8.7813820000E-01   5.3253030000E-01   8.5839790000E-01
  9.4530810000E-01   6.9709200000E-01   5.0787930000E-01
  5.4691850000E-02   3.0290800000E-01   4.9212070000E-01
  5.4691850000E-02   1.9709200000E-01   9.9212070000E-01
  9.4530810000E-01   8.0290800000E-01   7.8793280000E-03
;
_tcod_database_code              20001991
_tcod_initial_cell_param_db_code 7111226
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/7111226.cif
_tcod_initial_coordinate_db_code 7111226
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/7111226.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    4.478
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         2.763041
_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 5.8465300000E-01 2.4244580000E-01 6.5106900000E-01
C2 4.1534700000E-01 7.5755420000E-01 3.4893100000E-01
C3 4.1534700000E-01 7.4244580000E-01 8.4893100000E-01
C4 5.8465300000E-01 2.5755420000E-01 1.5106900000E-01
C5 6.8358020000E-01 7.3367860000E-02 7.0495320000E-01
C6 3.1641980000E-01 9.2663210000E-01 2.9504680000E-01
C7 3.1641980000E-01 5.7336790000E-01 7.9504680000E-01
C8 6.8358020000E-01 4.2663210000E-01 2.0495320000E-01
C9 7.4574900000E-01 9.3020850000E-01 5.8999310000E-01
C10 2.5425100000E-01 6.9791480000E-02 4.1000690000E-01
C11 2.5425100000E-01 4.3020850000E-01 9.1000690000E-01
C12 7.4574900000E-01 5.6979150000E-01 8.9993050000E-02
C13 8.7318700000E-01 6.3675960000E-02 6.1092590000E-01
C14 1.2681300000E-01 9.3632400000E-01 3.8907410000E-01
C15 1.2681300000E-01 5.6367600000E-01 8.8907410000E-01
C16 8.7318700000E-01 4.3632400000E-01 1.1092590000E-01
C17 9.3650770000E-01 9.3396710000E-01 4.8895470000E-01
C18 6.3492260000E-02 6.6032920000E-02 5.1104530000E-01
C19 6.3492260000E-02 4.3396710000E-01 1.1045290000E-02
C20 9.3650770000E-01 5.6603290000E-01 9.8895470000E-01
H1 5.4318410000E-01 3.4810170000E-01 7.3690990000E-01
H2 4.5681590000E-01 6.5189830000E-01 2.6309010000E-01
H3 4.5681590000E-01 8.4810170000E-01 7.6309010000E-01
H4 5.4318410000E-01 1.5189830000E-01 2.3690990000E-01
H5 5.4052580000E-01 2.7752160000E-01 5.1697940000E-01
H6 4.5947420000E-01 7.2247840000E-01 4.8302060000E-01
H7 4.5947420000E-01 7.7752160000E-01 9.8302060000E-01
H8 5.4052580000E-01 2.2247840000E-01 1.6979440000E-02
H9 7.2562200000E-01 3.9144360000E-02 8.4027470000E-01
H10 2.7437800000E-01 9.6085560000E-01 1.5972530000E-01
H11 2.7437800000E-01 5.3914440000E-01 6.5972530000E-01
H12 7.2562200000E-01 4.6085560000E-01 3.4027470000E-01
H13 6.8875720000E-01 9.5183510000E-01 4.5793580000E-01
H14 3.1124280000E-01 4.8164930000E-02 5.4206420000E-01
H15 3.1124280000E-01 4.5183510000E-01 4.2064260000E-02
H16 6.8875720000E-01 5.4816490000E-01 9.5793580000E-01
H17 7.5589700000E-01 6.9578220000E-01 6.1753730000E-01
H18 2.4410300000E-01 3.0421780000E-01 3.8246270000E-01
H19 2.4410300000E-01 1.9578220000E-01 8.8246270000E-01
H20 7.5589700000E-01 8.0421780000E-01 1.1753730000E-01
H21 8.6305710000E-01 2.9979990000E-01 5.9000390000E-01
H22 1.3694290000E-01 7.0020010000E-01 4.0999610000E-01
H23 1.3694290000E-01 7.9979990000E-01 9.0999610000E-01
H24 8.6305710000E-01 2.0020010000E-01 9.0003900000E-02
H25 9.3145540000E-01 3.4298980000E-02 7.4189010000E-01
H26 6.8544550000E-02 9.6570100000E-01 2.5810990000E-01
H27 6.8544550000E-02 5.3429900000E-01 7.5810990000E-01
H28 9.3145540000E-01 4.6570100000E-01 2.4189010000E-01
H29 8.7813820000E-01 9.6746970000E-01 3.5839790000E-01
H30 1.2186180000E-01 3.2530350000E-02 6.4160210000E-01
H31 1.2186180000E-01 4.6746970000E-01 1.4160210000E-01
H32 8.7813820000E-01 5.3253030000E-01 8.5839790000E-01
H33 9.4530810000E-01 6.9709200000E-01 5.0787930000E-01
H34 5.4691850000E-02 3.0290800000E-01 4.9212070000E-01
H35 5.4691850000E-02 1.9709200000E-01 9.9212070000E-01
H36 9.4530810000E-01 8.0290800000E-01 7.8793280000E-03
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
