#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001994.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_20001994
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            'C22 H42'
_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                85.6278787708237
_cell_angle_beta                 87.5650456080506
_cell_angle_gamma                68.8604217109395
_cell_formula_units_Z            1
_cell_length_a                   5.89422677320109
_cell_length_b                   7.86182469920171
_cell_length_c                   10.267846887923
_cell_volume                     442.437
_journal_article_reference       014106
_cod_data_source_file            'data_0189.poscar.cif'
_tcod_computation_log_file
;cod-2209023       5.8310775E+00 4.5305000E+00 2.7395500E+00 4.0197000E-02 2.7797470E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.8941030000E+00  -2.0138540000E-02   3.2457950000E-02
  2.8596630000E+00   7.3221510000E+00   1.2930530000E-01
  3.8155010000E-01   5.1046100000E-01   1.0248050000E+01
C   H  
 22  42
Direct
  7.1292830000E-01   2.1507770000E-01   4.3140010000E-01
  2.8707170000E-01   7.8492230000E-01   5.6859990000E-01
  6.9411690000E-01   1.4729950000E-01   2.9560290000E-01
  3.0588310000E-01   8.5270050000E-01   7.0439710000E-01
  4.9300820000E-01   2.7770020000E-01   2.0123450000E-01
  5.0699180000E-01   7.2229980000E-01   7.9876550000E-01
  4.6023710000E-01   2.2181980000E-01   8.4703820000E-02
  5.3976290000E-01   7.7818020000E-01   9.1529620000E-01
  5.8826190000E-01   4.9144630000E-02   1.4935630000E-02
  4.1173810000E-01   9.5085540000E-01   9.8506440000E-01
  9.4720510000E-01   1.0952320000E-01   2.2869580000E-01
  5.2794890000E-02   8.9047680000E-01   7.7130420000E-01
  6.4311700000E-01   9.6772370000E-01   3.2790860000E-01
  3.5688300000E-01   3.2276250000E-02   6.7209140000E-01
  3.2778020000E-01   4.7375890000E-01   2.3768480000E-01
  6.7221980000E-01   5.2624110000E-01   7.6231520000E-01
  4.8057090000E-01   5.9613240000E-01   2.5227730000E-01
  5.1942910000E-01   4.0386760000E-01   7.4772270000E-01
  1.3901840000E-01   5.7662800000E-01   1.3074470000E-01
  8.6098160000E-01   4.2337200000E-01   8.6925530000E-01
  1.7562720000E-01   4.6811050000E-01   3.6450810000E-01
  8.2437280000E-01   5.3188950000E-01   6.3549190000E-01
  5.5278060000E-01   2.3104970000E-01   4.9284640000E-01
  4.4721940000E-01   7.6895030000E-01   5.0715360000E-01
  7.4892130000E-01   3.4135360000E-01   4.2624290000E-01
  2.5107870000E-01   6.5864640000E-01   5.7375710000E-01
  8.6648140000E-01   1.1148190000E-01   4.8197310000E-01
  1.3351860000E-01   8.8851810000E-01   5.1802690000E-01
  3.1525640000E-01   3.1519320000E-01   2.4520610000E-02
  6.8474360000E-01   6.8480680000E-01   9.7547940000E-01
  7.4490350000E-01   9.5116550000E-01   6.5578030000E-02
  2.5509650000E-01   4.8834500000E-02   9.3442200000E-01
  6.5799450000E-01   8.8418470000E-02   9.2131750000E-01
  3.4200550000E-01   9.1158150000E-01   7.8682480000E-02
  9.6339650000E-01   4.9232990000E-02   1.3527120000E-01
  3.6603500000E-02   9.5076700000E-01   8.6472880000E-01
  9.1317060000E-02   1.6748550000E-02   2.9193150000E-01
  9.0868290000E-01   9.8325140000E-01   7.0806850000E-01
  9.8284960000E-01   2.3649900000E-01   2.1023920000E-01
  1.7150390000E-02   7.6350100000E-01   7.8976080000E-01
  6.5073540000E-01   8.9088230000E-01   2.4308450000E-01
  3.4926460000E-01   1.0911770000E-01   7.5691550000E-01
  4.6173130000E-01   3.1492470000E-04   3.7235080000E-01
  5.3826870000E-01   9.9968510000E-01   6.2764920000E-01
  7.7537520000E-01   8.7781770000E-01   3.9850000000E-01
  2.2462480000E-01   1.2218230000E-01   6.0150000000E-01
  6.0705670000E-01   5.5075320000E-01   3.3279920000E-01
  3.9294330000E-01   4.4924680000E-01   6.6720080000E-01
  3.5852450000E-01   7.3534470000E-01   2.6943830000E-01
  6.4147550000E-01   2.6465530000E-01   7.3056170000E-01
  5.8534980000E-01   6.0119400000E-01   1.6261930000E-01
  4.1465020000E-01   3.9880600000E-01   8.3738070000E-01
  1.2396000000E-02   5.0696190000E-01   1.1628930000E-01
  9.8760400000E-01   4.9303810000E-01   8.8371070000E-01
  2.2495830000E-01   5.9539320000E-01   3.6848890000E-02
  7.7504170000E-01   4.0460680000E-01   9.6315110000E-01
  3.2405870000E-02   7.1240940000E-01   1.6288810000E-01
  9.6759410000E-01   2.8759060000E-01   8.3711190000E-01
  9.5076510000E-02   3.6312050000E-01   3.6226230000E-01
  9.0492350000E-01   6.3687950000E-01   6.3773770000E-01
  2.7543660000E-02   5.9986020000E-01   3.7298480000E-01
  9.7245630000E-01   4.0013980000E-01   6.2701520000E-01
  2.8169180000E-01   4.4075230000E-01   4.5273290000E-01
  7.1830820000E-01   5.5924770000E-01   5.4726710000E-01
;
_tcod_database_code              20001994
_tcod_initial_cell_param_db_code 2209023
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2209023.cif
_tcod_initial_coordinate_db_code 2209023
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2209023.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    4.5305
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         2.779747
_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 7.1292830000E-01 2.1507770000E-01 4.3140010000E-01
C2 2.8707170000E-01 7.8492230000E-01 5.6859990000E-01
C3 6.9411690000E-01 1.4729950000E-01 2.9560290000E-01
C4 3.0588310000E-01 8.5270050000E-01 7.0439710000E-01
C5 4.9300820000E-01 2.7770020000E-01 2.0123450000E-01
C6 5.0699180000E-01 7.2229980000E-01 7.9876550000E-01
C7 4.6023710000E-01 2.2181980000E-01 8.4703820000E-02
C8 5.3976290000E-01 7.7818020000E-01 9.1529620000E-01
C9 5.8826190000E-01 4.9144630000E-02 1.4935630000E-02
C10 4.1173810000E-01 9.5085540000E-01 9.8506440000E-01
C11 9.4720510000E-01 1.0952320000E-01 2.2869580000E-01
C12 5.2794890000E-02 8.9047680000E-01 7.7130420000E-01
C13 6.4311700000E-01 9.6772370000E-01 3.2790860000E-01
C14 3.5688300000E-01 3.2276250000E-02 6.7209140000E-01
C15 3.2778020000E-01 4.7375890000E-01 2.3768480000E-01
C16 6.7221980000E-01 5.2624110000E-01 7.6231520000E-01
C17 4.8057090000E-01 5.9613240000E-01 2.5227730000E-01
C18 5.1942910000E-01 4.0386760000E-01 7.4772270000E-01
C19 1.3901840000E-01 5.7662800000E-01 1.3074470000E-01
C20 8.6098160000E-01 4.2337200000E-01 8.6925530000E-01
C21 1.7562720000E-01 4.6811050000E-01 3.6450810000E-01
C22 8.2437280000E-01 5.3188950000E-01 6.3549190000E-01
H1 5.5278060000E-01 2.3104970000E-01 4.9284640000E-01
H2 4.4721940000E-01 7.6895030000E-01 5.0715360000E-01
H3 7.4892130000E-01 3.4135360000E-01 4.2624290000E-01
H4 2.5107870000E-01 6.5864640000E-01 5.7375710000E-01
H5 8.6648140000E-01 1.1148190000E-01 4.8197310000E-01
H6 1.3351860000E-01 8.8851810000E-01 5.1802690000E-01
H7 3.1525640000E-01 3.1519320000E-01 2.4520610000E-02
H8 6.8474360000E-01 6.8480680000E-01 9.7547940000E-01
H9 7.4490350000E-01 9.5116550000E-01 6.5578030000E-02
H10 2.5509650000E-01 4.8834500000E-02 9.3442200000E-01
H11 6.5799450000E-01 8.8418470000E-02 9.2131750000E-01
H12 3.4200550000E-01 9.1158150000E-01 7.8682480000E-02
H13 9.6339650000E-01 4.9232990000E-02 1.3527120000E-01
H14 3.6603500000E-02 9.5076700000E-01 8.6472880000E-01
H15 9.1317060000E-02 1.6748550000E-02 2.9193150000E-01
H16 9.0868290000E-01 9.8325140000E-01 7.0806850000E-01
H17 9.8284960000E-01 2.3649900000E-01 2.1023920000E-01
H18 1.7150390000E-02 7.6350100000E-01 7.8976080000E-01
H19 6.5073540000E-01 8.9088230000E-01 2.4308450000E-01
H20 3.4926460000E-01 1.0911770000E-01 7.5691550000E-01
H21 4.6173130000E-01 3.1492470000E-04 3.7235080000E-01
H22 5.3826870000E-01 9.9968510000E-01 6.2764920000E-01
H23 7.7537520000E-01 8.7781770000E-01 3.9850000000E-01
H24 2.2462480000E-01 1.2218230000E-01 6.0150000000E-01
H25 6.0705670000E-01 5.5075320000E-01 3.3279920000E-01
H26 3.9294330000E-01 4.4924680000E-01 6.6720080000E-01
H27 3.5852450000E-01 7.3534470000E-01 2.6943830000E-01
H28 6.4147550000E-01 2.6465530000E-01 7.3056170000E-01
H29 5.8534980000E-01 6.0119400000E-01 1.6261930000E-01
H30 4.1465020000E-01 3.9880600000E-01 8.3738070000E-01
H31 1.2396000000E-02 5.0696190000E-01 1.1628930000E-01
H32 9.8760400000E-01 4.9303810000E-01 8.8371070000E-01
H33 2.2495830000E-01 5.9539320000E-01 3.6848890000E-02
H34 7.7504170000E-01 4.0460680000E-01 9.6315110000E-01
H35 3.2405870000E-02 7.1240940000E-01 1.6288810000E-01
H36 9.6759410000E-01 2.8759060000E-01 8.3711190000E-01
H37 9.5076510000E-02 3.6312050000E-01 3.6226230000E-01
H38 9.0492350000E-01 6.3687950000E-01 6.3773770000E-01
H39 2.7543660000E-02 5.9986020000E-01 3.7298480000E-01
H40 9.7245630000E-01 4.0013980000E-01 6.2701520000E-01
H41 2.8169180000E-01 4.4075230000E-01 4.5273290000E-01
H42 7.1830820000E-01 5.5924770000E-01 5.4726710000E-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
