#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001990.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_20001990
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            'C16 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                 101.95704021669
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.75187213378553
_cell_length_b                   5.16084
_cell_length_c                   11.2261582844439
_cell_volume                     326.013
_journal_article_reference       014106
_cod_data_source_file            'data_0185.poscar.cif'
_tcod_computation_log_file
;cod-2208058       5.8176798E+00 6.6832000E+00 2.6612300E+00 2.4162000E-02 2.6853920E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.7511440000E+00   0.0000000000E+00   9.1519040000E-02
  0.0000000000E+00   5.1608400000E+00   0.0000000000E+00
 -2.5002670000E+00   0.0000000000E+00   1.0944190000E+01
C   H  
 16  32
Direct
  2.4001370000E-01   9.4353040000E-02   5.6592430000E-01
  7.5998630000E-01   9.0564690000E-01   4.3407570000E-01
  7.5998630000E-01   5.9435310000E-01   9.3407570000E-01
  2.4001370000E-01   4.0564700000E-01   6.5924320000E-02
  1.3929490000E-01   1.6304630000E-01   4.3140000000E-01
  8.6070510000E-01   8.3695370000E-01   5.6860000000E-01
  8.6070510000E-01   6.6304630000E-01   6.8600010000E-02
  1.3929490000E-01   3.3695370000E-01   9.3140000000E-01
  3.5377680000E-02   4.3672210000E-02   6.3254840000E-01
  9.6462230000E-01   9.5632780000E-01   3.6745160000E-01
  9.6462230000E-01   5.4367220000E-01   8.6745160000E-01
  3.5377680000E-02   4.5632780000E-01   1.3254840000E-01
  4.0807130000E-01   3.0613800000E-01   6.3008920000E-01
  5.9192870000E-01   6.9386200000E-01   3.6991080000E-01
  5.9192870000E-01   8.0613800000E-01   8.6991080000E-01
  4.0807130000E-01   1.9386200000E-01   1.3008920000E-01
  3.4129500000E-01   9.1307020000E-01   5.6764180000E-01
  6.5870500000E-01   8.6929790000E-02   4.3235820000E-01
  6.5870500000E-01   4.1307020000E-01   9.3235820000E-01
  3.4129500000E-01   5.8692980000E-01   6.7641840000E-02
  4.8059020000E-02   3.5097230000E-01   4.2751200000E-01
  9.5194100000E-01   6.4902770000E-01   5.7248800000E-01
  9.5194100000E-01   8.5097230000E-01   7.2487970000E-02
  4.8059020000E-02   1.4902770000E-01   9.2751200000E-01
  2.8445050000E-01   1.8836650000E-01   3.8285160000E-01
  7.1554950000E-01   8.1163350000E-01   6.1714840000E-01
  7.1554950000E-01   6.8836650000E-01   1.1714840000E-01
  2.8445050000E-01   3.1163350000E-01   8.8285160000E-01
  9.3858680000E-01   2.2581470000E-01   6.3659460000E-01
  6.1413140000E-02   7.7418530000E-01   3.6340540000E-01
  6.1413140000E-02   7.2581470000E-01   8.6340540000E-01
  9.3858680000E-01   2.7418530000E-01   1.3659460000E-01
  1.0806200000E-01   9.8677740000E-01   7.2681320000E-01
  8.9193800000E-01   1.3222540000E-02   2.7318680000E-01
  8.9193800000E-01   4.8677740000E-01   7.7318680000E-01
  1.0806200000E-01   5.1322260000E-01   2.2681320000E-01
  4.8620210000E-01   2.5253240000E-01   7.2411290000E-01
  5.1379780000E-01   7.4746750000E-01   2.7588710000E-01
  5.1379780000E-01   7.5253250000E-01   7.7588710000E-01
  4.8620210000E-01   2.4746760000E-01   2.2411290000E-01
  3.1113010000E-01   4.8830720000E-01   6.3235650000E-01
  6.8886990000E-01   5.1169280000E-01   3.6764350000E-01
  6.8886990000E-01   9.8830720000E-01   8.6764350000E-01
  3.1113010000E-01   1.1692810000E-02   1.3235650000E-01
  5.5321450000E-01   3.4339150000E-01   5.8299520000E-01
  4.4678550000E-01   6.5660840000E-01   4.1700480000E-01
  4.4678550000E-01   8.4339160000E-01   9.1700480000E-01
  5.5321450000E-01   1.5660850000E-01   8.2995170000E-02
;
_tcod_database_code              20001990
_tcod_initial_cell_param_db_code 2208058
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2208058.cif
_tcod_initial_coordinate_db_code 2208058
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2208058.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    6.6832
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         2.685392
_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 2.4001370000E-01 9.4353040000E-02 5.6592430000E-01
C2 7.5998630000E-01 9.0564690000E-01 4.3407570000E-01
C3 7.5998630000E-01 5.9435310000E-01 9.3407570000E-01
C4 2.4001370000E-01 4.0564700000E-01 6.5924320000E-02
C5 1.3929490000E-01 1.6304630000E-01 4.3140000000E-01
C6 8.6070510000E-01 8.3695370000E-01 5.6860000000E-01
C7 8.6070510000E-01 6.6304630000E-01 6.8600010000E-02
C8 1.3929490000E-01 3.3695370000E-01 9.3140000000E-01
C9 3.5377680000E-02 4.3672210000E-02 6.3254840000E-01
C10 9.6462230000E-01 9.5632780000E-01 3.6745160000E-01
C11 9.6462230000E-01 5.4367220000E-01 8.6745160000E-01
C12 3.5377680000E-02 4.5632780000E-01 1.3254840000E-01
C13 4.0807130000E-01 3.0613800000E-01 6.3008920000E-01
C14 5.9192870000E-01 6.9386200000E-01 3.6991080000E-01
C15 5.9192870000E-01 8.0613800000E-01 8.6991080000E-01
C16 4.0807130000E-01 1.9386200000E-01 1.3008920000E-01
H1 3.4129500000E-01 9.1307020000E-01 5.6764180000E-01
H2 6.5870500000E-01 8.6929790000E-02 4.3235820000E-01
H3 6.5870500000E-01 4.1307020000E-01 9.3235820000E-01
H4 3.4129500000E-01 5.8692980000E-01 6.7641840000E-02
H5 4.8059020000E-02 3.5097230000E-01 4.2751200000E-01
H6 9.5194100000E-01 6.4902770000E-01 5.7248800000E-01
H7 9.5194100000E-01 8.5097230000E-01 7.2487970000E-02
H8 4.8059020000E-02 1.4902770000E-01 9.2751200000E-01
H9 2.8445050000E-01 1.8836650000E-01 3.8285160000E-01
H10 7.1554950000E-01 8.1163350000E-01 6.1714840000E-01
H11 7.1554950000E-01 6.8836650000E-01 1.1714840000E-01
H12 2.8445050000E-01 3.1163350000E-01 8.8285160000E-01
H13 9.3858680000E-01 2.2581470000E-01 6.3659460000E-01
H14 6.1413140000E-02 7.7418530000E-01 3.6340540000E-01
H15 6.1413140000E-02 7.2581470000E-01 8.6340540000E-01
H16 9.3858680000E-01 2.7418530000E-01 1.3659460000E-01
H17 1.0806200000E-01 9.8677740000E-01 7.2681320000E-01
H18 8.9193800000E-01 1.3222540000E-02 2.7318680000E-01
H19 8.9193800000E-01 4.8677740000E-01 7.7318680000E-01
H20 1.0806200000E-01 5.1322260000E-01 2.2681320000E-01
H21 4.8620210000E-01 2.5253240000E-01 7.2411290000E-01
H22 5.1379780000E-01 7.4746750000E-01 2.7588710000E-01
H23 5.1379780000E-01 7.5253250000E-01 7.7588710000E-01
H24 4.8620210000E-01 2.4746760000E-01 2.2411290000E-01
H25 3.1113010000E-01 4.8830720000E-01 6.3235650000E-01
H26 6.8886990000E-01 5.1169280000E-01 3.6764350000E-01
H27 6.8886990000E-01 9.8830720000E-01 8.6764350000E-01
H28 3.1113010000E-01 1.1692810000E-02 1.3235650000E-01
H29 5.5321450000E-01 3.4339150000E-01 5.8299520000E-01
H30 4.4678550000E-01 6.5660840000E-01 4.1700480000E-01
H31 4.4678550000E-01 8.4339160000E-01 9.1700480000E-01
H32 5.5321450000E-01 1.5660850000E-01 8.2995170000E-02
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
