#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001985.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_20001985
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            'C24 H48'
_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                 97.8533218231606
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.09062026564125
_cell_length_b                   10.6575
_cell_length_c                   9.1571976356102
_cell_volume                     492.149
_journal_article_reference       014106
_cod_data_source_file            'data_0180.poscar.cif'
_tcod_computation_log_file
;cod-2208541       5.8013882E+00 6.9045000E+00 2.6283100E+00 2.3774000E-02 2.6520840E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.0906140000E+00   0.0000000000E+00   7.9869870000E-03
  0.0000000000E+00   1.0657500000E+01   0.0000000000E+00
 -1.2654480000E+00   0.0000000000E+00   9.0693390000E+00
C   H  
 24  48
Direct
  2.7412920000E-02   2.5866650000E-01   7.8475550000E-01
  9.7258710000E-01   7.4133350000E-01   2.1524450000E-01
  4.7258710000E-01   7.5866650000E-01   7.1524450000E-01
  5.2741290000E-01   2.4133350000E-01   2.8475550000E-01
  4.2659010000E-02   1.9418050000E-01   6.3490920000E-01
  9.5734100000E-01   8.0581950000E-01   3.6509080000E-01
  4.5734100000E-01   6.9418050000E-01   8.6509080000E-01
  5.4265900000E-01   3.0581950000E-01   1.3490920000E-01
  2.3428970000E-01   8.1635830000E-02   6.7211580000E-01
  7.6571030000E-01   9.1836420000E-01   3.2788420000E-01
  2.6571030000E-01   5.8163580000E-01   8.2788420000E-01
  7.3428970000E-01   4.1836420000E-01   1.7211580000E-01
  2.3566690000E-01   5.5756730000E-02   8.4066070000E-01
  7.6433310000E-01   9.4424330000E-01   1.5933930000E-01
  2.6433310000E-01   5.5575670000E-01   6.5933930000E-01
  7.3566690000E-01   4.4424330000E-01   3.4066070000E-01
  2.5439260000E-02   1.4561600000E-01   8.8936340000E-01
  9.7456080000E-01   8.5438400000E-01   1.1063660000E-01
  4.7456080000E-01   6.4561600000E-01   6.1063660000E-01
  5.2543920000E-01   3.5438400000E-01   3.8936340000E-01
  7.9592050000E-01   3.4977560000E-01   7.8597860000E-01
  2.0407950000E-01   6.5022440000E-01   2.1402140000E-01
  7.0407950000E-01   8.4977560000E-01   7.1402140000E-01
  2.9592050000E-01   1.5022440000E-01   2.8597860000E-01
  2.1356200000E-01   3.0993240000E-01   8.1660700000E-01
  7.8643800000E-01   6.9006760000E-01   1.8339300000E-01
  2.8643800000E-01   8.0993240000E-01   6.8339300000E-01
  7.1356200000E-01   1.9006760000E-01   3.1660700000E-01
  1.0660140000E-01   2.5786690000E-01   5.5299140000E-01
  8.9339860000E-01   7.4213310000E-01   4.4700860000E-01
  3.9339860000E-01   7.5786690000E-01   9.4700860000E-01
  6.0660140000E-01   2.4213310000E-01   5.2991400000E-02
  8.4440530000E-01   1.5973480000E-01   5.9008930000E-01
  1.5559470000E-01   8.4026520000E-01   4.0991070000E-01
  6.5559470000E-01   6.5973480000E-01   9.0991070000E-01
  3.4440530000E-01   3.4026520000E-01   9.0089320000E-02
  4.3429490000E-01   1.0466570000E-01   6.4902890000E-01
  5.6570510000E-01   8.9533430000E-01   3.5097110000E-01
  6.5705150000E-02   6.0466570000E-01   8.5097110000E-01
  9.3429490000E-01   3.9533430000E-01   1.4902890000E-01
  1.6990110000E-01   9.9935240000E-01   6.0527240000E-01
  8.3009890000E-01   6.4763850000E-04   3.9472760000E-01
  3.3009890000E-01   4.9935240000E-01   8.9472760000E-01
  6.6990110000E-01   5.0064760000E-01   1.0527240000E-01
  4.3033740000E-01   7.7908060000E-02   9.0155700000E-01
  5.6966260000E-01   9.2209190000E-01   9.8443020000E-02
  6.9662590000E-02   5.7790810000E-01   5.9844300000E-01
  9.3033740000E-01   4.2209190000E-01   4.0155700000E-01
  1.9552370000E-01   9.5764000000E-01   8.6330820000E-01
  8.0447630000E-01   4.2359960000E-02   1.3669180000E-01
  3.0447630000E-01   4.5764000000E-01   6.3669180000E-01
  6.9552370000E-01   5.4236000000E-01   3.6330820000E-01
  6.5733670000E-02   1.7161500000E-01   5.4701350000E-03
  9.3426640000E-01   8.2838500000E-01   9.9452990000E-01
  4.3426640000E-01   6.7161500000E-01   4.9452990000E-01
  5.6573360000E-01   3.2838500000E-01   5.0547010000E-01
  8.2864940000E-01   1.0189280000E-01   8.7149340000E-01
  1.7135060000E-01   8.9810720000E-01   1.2850660000E-01
  6.7135060000E-01   6.0189280000E-01   6.2850660000E-01
  3.2864940000E-01   3.9810720000E-01   3.7149340000E-01
  8.0276520000E-01   3.9675740000E-01   8.9254950000E-01
  1.9723480000E-01   6.0324260000E-01   1.0745050000E-01
  6.9723480000E-01   8.9675740000E-01   6.0745050000E-01
  3.0276520000E-01   1.0324260000E-01   3.9254950000E-01
  7.9887680000E-01   4.2223940000E-01   7.0191530000E-01
  2.0112320000E-01   5.7776060000E-01   2.9808470000E-01
  7.0112320000E-01   9.2223940000E-01   7.9808470000E-01
  2.9887680000E-01   7.7760610000E-02   2.0191530000E-01
  6.0669440000E-01   2.9980810000E-01   7.6363100000E-01
  3.9330560000E-01   7.0019190000E-01   2.3636900000E-01
  8.9330560000E-01   7.9980810000E-01   7.3636900000E-01
  1.0669440000E-01   2.0019190000E-01   2.6363100000E-01
;
_tcod_database_code              20001985
_tcod_initial_cell_param_db_code 2208541
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2208541.cif
_tcod_initial_coordinate_db_code 2208541
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2208541.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    6.9045
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         2.652084
_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 2.7412920000E-02 2.5866650000E-01 7.8475550000E-01
C2 9.7258710000E-01 7.4133350000E-01 2.1524450000E-01
C3 4.7258710000E-01 7.5866650000E-01 7.1524450000E-01
C4 5.2741290000E-01 2.4133350000E-01 2.8475550000E-01
C5 4.2659010000E-02 1.9418050000E-01 6.3490920000E-01
C6 9.5734100000E-01 8.0581950000E-01 3.6509080000E-01
C7 4.5734100000E-01 6.9418050000E-01 8.6509080000E-01
C8 5.4265900000E-01 3.0581950000E-01 1.3490920000E-01
C9 2.3428970000E-01 8.1635830000E-02 6.7211580000E-01
C10 7.6571030000E-01 9.1836420000E-01 3.2788420000E-01
C11 2.6571030000E-01 5.8163580000E-01 8.2788420000E-01
C12 7.3428970000E-01 4.1836420000E-01 1.7211580000E-01
C13 2.3566690000E-01 5.5756730000E-02 8.4066070000E-01
C14 7.6433310000E-01 9.4424330000E-01 1.5933930000E-01
C15 2.6433310000E-01 5.5575670000E-01 6.5933930000E-01
C16 7.3566690000E-01 4.4424330000E-01 3.4066070000E-01
C17 2.5439260000E-02 1.4561600000E-01 8.8936340000E-01
C18 9.7456080000E-01 8.5438400000E-01 1.1063660000E-01
C19 4.7456080000E-01 6.4561600000E-01 6.1063660000E-01
C20 5.2543920000E-01 3.5438400000E-01 3.8936340000E-01
C21 7.9592050000E-01 3.4977560000E-01 7.8597860000E-01
C22 2.0407950000E-01 6.5022440000E-01 2.1402140000E-01
C23 7.0407950000E-01 8.4977560000E-01 7.1402140000E-01
C24 2.9592050000E-01 1.5022440000E-01 2.8597860000E-01
H1 2.1356200000E-01 3.0993240000E-01 8.1660700000E-01
H2 7.8643800000E-01 6.9006760000E-01 1.8339300000E-01
H3 2.8643800000E-01 8.0993240000E-01 6.8339300000E-01
H4 7.1356200000E-01 1.9006760000E-01 3.1660700000E-01
H5 1.0660140000E-01 2.5786690000E-01 5.5299140000E-01
H6 8.9339860000E-01 7.4213310000E-01 4.4700860000E-01
H7 3.9339860000E-01 7.5786690000E-01 9.4700860000E-01
H8 6.0660140000E-01 2.4213310000E-01 5.2991400000E-02
H9 8.4440530000E-01 1.5973480000E-01 5.9008930000E-01
H10 1.5559470000E-01 8.4026520000E-01 4.0991070000E-01
H11 6.5559470000E-01 6.5973480000E-01 9.0991070000E-01
H12 3.4440530000E-01 3.4026520000E-01 9.0089320000E-02
H13 4.3429490000E-01 1.0466570000E-01 6.4902890000E-01
H14 5.6570510000E-01 8.9533430000E-01 3.5097110000E-01
H15 6.5705150000E-02 6.0466570000E-01 8.5097110000E-01
H16 9.3429490000E-01 3.9533430000E-01 1.4902890000E-01
H17 1.6990110000E-01 9.9935240000E-01 6.0527240000E-01
H18 8.3009890000E-01 6.4763850000E-04 3.9472760000E-01
H19 3.3009890000E-01 4.9935240000E-01 8.9472760000E-01
H20 6.6990110000E-01 5.0064760000E-01 1.0527240000E-01
H21 4.3033740000E-01 7.7908060000E-02 9.0155700000E-01
H22 5.6966260000E-01 9.2209190000E-01 9.8443020000E-02
H23 6.9662590000E-02 5.7790810000E-01 5.9844300000E-01
H24 9.3033740000E-01 4.2209190000E-01 4.0155700000E-01
H25 1.9552370000E-01 9.5764000000E-01 8.6330820000E-01
H26 8.0447630000E-01 4.2359960000E-02 1.3669180000E-01
H27 3.0447630000E-01 4.5764000000E-01 6.3669180000E-01
H28 6.9552370000E-01 5.4236000000E-01 3.6330820000E-01
H29 6.5733670000E-02 1.7161500000E-01 5.4701350000E-03
H30 9.3426640000E-01 8.2838500000E-01 9.9452990000E-01
H31 4.3426640000E-01 6.7161500000E-01 4.9452990000E-01
H32 5.6573360000E-01 3.2838500000E-01 5.0547010000E-01
H33 8.2864940000E-01 1.0189280000E-01 8.7149340000E-01
H34 1.7135060000E-01 8.9810720000E-01 1.2850660000E-01
H35 6.7135060000E-01 6.0189280000E-01 6.2850660000E-01
H36 3.2864940000E-01 3.9810720000E-01 3.7149340000E-01
H37 8.0276520000E-01 3.9675740000E-01 8.9254950000E-01
H38 1.9723480000E-01 6.0324260000E-01 1.0745050000E-01
H39 6.9723480000E-01 8.9675740000E-01 6.0745050000E-01
H40 3.0276520000E-01 1.0324260000E-01 3.9254950000E-01
H41 7.9887680000E-01 4.2223940000E-01 7.0191530000E-01
H42 2.0112320000E-01 5.7776060000E-01 2.9808470000E-01
H43 7.0112320000E-01 9.2223940000E-01 7.9808470000E-01
H44 2.9887680000E-01 7.7760610000E-02 2.0191530000E-01
H45 6.0669440000E-01 2.9980810000E-01 7.6363100000E-01
H46 3.9330560000E-01 7.0019190000E-01 2.3636900000E-01
H47 8.9330560000E-01 7.9980810000E-01 7.3636900000E-01
H48 1.0669440000E-01 2.0019190000E-01 2.6363100000E-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
