#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001832.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_20001832
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 H40 O4'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.040499
_cell_length_b                   5.060288
_cell_length_c                   16.12601
_cell_volume                     411.316
_journal_article_reference       014106
_cod_data_source_file            'data_0027.poscar.cif'
_tcod_computation_log_file
;cod-7208662       5.6264143E+00 6.2111000E+00 2.5430600E+00 3.1938300E-01 2.8624430E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.0404990000E+00   0.0000000000E+00   0.0000000000E+00
  0.0000000000E+00   5.0602880000E+00   0.0000000000E+00
  0.0000000000E+00   0.0000000000E+00   1.6126010000E+01
C   H   O  
 16  40   4
Direct
  8.8278330000E-01   6.2089410000E-01   9.2348800000E-01
  6.1721670000E-01   3.7910590000E-01   4.2348800000E-01
  1.1721670000E-01   1.2089410000E-01   5.7651200000E-01
  3.8278330000E-01   8.7910590000E-01   7.6511970000E-02
  8.7555050000E-02   3.9735890000E-01   9.2423900000E-01
  4.1244500000E-01   6.0264110000E-01   4.2423900000E-01
  9.1244500000E-01   8.9735890000E-01   5.7576100000E-01
  5.8755500000E-01   1.0264110000E-01   7.5760960000E-02
  2.4912260000E-01   3.7092770000E-01   8.4418530000E-01
  2.5087740000E-01   6.2907230000E-01   3.4418530000E-01
  7.5087740000E-01   8.7092770000E-01   6.5581470000E-01
  7.4912260000E-01   1.2907230000E-01   1.5581470000E-01
  4.4036590000E-01   1.3799420000E-01   8.4672720000E-01
  5.9634050000E-02   8.6200580000E-01   3.4672720000E-01
  5.5963410000E-01   6.3799420000E-01   6.5327280000E-01
  9.4036590000E-01   3.6200580000E-01   1.5327280000E-01
  2.2783350000E-01   4.2835090000E-01   9.7513220000E-01
  2.7216650000E-01   5.7164910000E-01   4.7513220000E-01
  7.7216650000E-01   9.2835090000E-01   5.2486780000E-01
  7.2783350000E-01   7.1649090000E-02   2.4867760000E-02
  9.8878500000E-01   2.0849170000E-01   9.3606290000E-01
  5.1121500000E-01   7.9150830000E-01   4.3606290000E-01
  1.1215040000E-02   7.0849170000E-01   5.6393710000E-01
  4.8878500000E-01   2.9150830000E-01   6.3937130000E-02
  3.6014110000E-01   5.5415200000E-01   8.3373150000E-01
  1.3985890000E-01   4.4584800000E-01   3.3373150000E-01
  6.3985890000E-01   5.4151990000E-02   6.6626850000E-01
  8.6014110000E-01   9.4584800000E-01   1.6626850000E-01
  5.7281540000E-01   1.3959460000E-01   7.9340770000E-01
  9.2718460000E-01   8.6040540000E-01   2.9340770000E-01
  4.2718460000E-01   6.3959460000E-01   7.0659230000E-01
  7.2815480000E-02   3.6040540000E-01   2.0659230000E-01
  3.2917710000E-01   9.5246090000E-01   8.4672560000E-01
  1.7082290000E-01   4.7539080000E-02   3.4672560000E-01
  6.7082290000E-01   4.5246090000E-01   6.5327440000E-01
  8.2917710000E-01   5.4753910000E-01   1.5327440000E-01
  5.6159810000E-01   1.4361960000E-01   9.0271810000E-01
  9.3840190000E-01   8.5638040000E-01   4.0271810000E-01
  4.3840190000E-01   6.4361960000E-01   5.9728190000E-01
  6.1598060000E-02   3.5638040000E-01   9.7281930000E-02
  9.5208010000E-03   5.0572380000E-01   7.5420450000E-01
  4.9047920000E-01   4.9427620000E-01   2.5420450000E-01
  9.9047920000E-01   5.7237680000E-03   7.4579550000E-01
  5.0952080000E-01   9.9427620000E-01   2.4579550000E-01
  7.6711620000E-01   6.2120060000E-01   9.8081210000E-01
  7.3288380000E-01   3.7879940000E-01   4.8081210000E-01
  2.3288380000E-01   1.2120060000E-01   5.1918790000E-01
  2.6711620000E-01   8.7879940000E-01   1.9187910000E-02
  7.4664550000E-01   6.0220750000E-01   8.7130820000E-01
  7.5335450000E-01   3.9779250000E-01   3.7130820000E-01
  2.5335450000E-01   1.0220750000E-01   6.2869180000E-01
  2.4664550000E-01   8.9779250000E-01   1.2869180000E-01
  9.7941020000E-01   8.1320020000E-01   9.1766510000E-01
  5.2058980000E-01   1.8679980000E-01   4.1766510000E-01
  2.0589760000E-02   3.1320020000E-01   5.8233490000E-01
  4.7941020000E-01   6.8679980000E-01   8.2334930000E-02
  7.6209500000E-02   3.3103410000E-01   7.7233330000E-01
  4.2379050000E-01   6.6896590000E-01   2.7233330000E-01
  9.2379050000E-01   8.3103410000E-01   7.2766670000E-01
  5.7620950000E-01   1.6896590000E-01   2.2766670000E-01
;
_tcod_database_code              20001832
_tcod_initial_cell_param_db_code 7208662
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/7208662.cif
_tcod_initial_coordinate_db_code 7208662
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/7208662.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    6.2111
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         2.862443
_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 8.8278330000E-01 6.2089410000E-01 9.2348800000E-01
C2 6.1721670000E-01 3.7910590000E-01 4.2348800000E-01
C3 1.1721670000E-01 1.2089410000E-01 5.7651200000E-01
C4 3.8278330000E-01 8.7910590000E-01 7.6511970000E-02
C5 8.7555050000E-02 3.9735890000E-01 9.2423900000E-01
C6 4.1244500000E-01 6.0264110000E-01 4.2423900000E-01
C7 9.1244500000E-01 8.9735890000E-01 5.7576100000E-01
C8 5.8755500000E-01 1.0264110000E-01 7.5760960000E-02
C9 2.4912260000E-01 3.7092770000E-01 8.4418530000E-01
C10 2.5087740000E-01 6.2907230000E-01 3.4418530000E-01
C11 7.5087740000E-01 8.7092770000E-01 6.5581470000E-01
C12 7.4912260000E-01 1.2907230000E-01 1.5581470000E-01
C13 4.4036590000E-01 1.3799420000E-01 8.4672720000E-01
C14 5.9634050000E-02 8.6200580000E-01 3.4672720000E-01
C15 5.5963410000E-01 6.3799420000E-01 6.5327280000E-01
C16 9.4036590000E-01 3.6200580000E-01 1.5327280000E-01
H1 2.2783350000E-01 4.2835090000E-01 9.7513220000E-01
H2 2.7216650000E-01 5.7164910000E-01 4.7513220000E-01
H3 7.7216650000E-01 9.2835090000E-01 5.2486780000E-01
H4 7.2783350000E-01 7.1649090000E-02 2.4867760000E-02
H5 9.8878500000E-01 2.0849170000E-01 9.3606290000E-01
H6 5.1121500000E-01 7.9150830000E-01 4.3606290000E-01
H7 1.1215040000E-02 7.0849170000E-01 5.6393710000E-01
H8 4.8878500000E-01 2.9150830000E-01 6.3937130000E-02
H9 3.6014110000E-01 5.5415200000E-01 8.3373150000E-01
H10 1.3985890000E-01 4.4584800000E-01 3.3373150000E-01
H11 6.3985890000E-01 5.4151990000E-02 6.6626850000E-01
H12 8.6014110000E-01 9.4584800000E-01 1.6626850000E-01
H13 5.7281540000E-01 1.3959460000E-01 7.9340770000E-01
H14 9.2718460000E-01 8.6040540000E-01 2.9340770000E-01
H15 4.2718460000E-01 6.3959460000E-01 7.0659230000E-01
H16 7.2815480000E-02 3.6040540000E-01 2.0659230000E-01
H17 3.2917710000E-01 9.5246090000E-01 8.4672560000E-01
H18 1.7082290000E-01 4.7539080000E-02 3.4672560000E-01
H19 6.7082290000E-01 4.5246090000E-01 6.5327440000E-01
H20 8.2917710000E-01 5.4753910000E-01 1.5327440000E-01
H21 5.6159810000E-01 1.4361960000E-01 9.0271810000E-01
H22 9.3840190000E-01 8.5638040000E-01 4.0271810000E-01
H23 4.3840190000E-01 6.4361960000E-01 5.9728190000E-01
H24 6.1598060000E-02 3.5638040000E-01 9.7281930000E-02
H25 9.5208010000E-03 5.0572380000E-01 7.5420450000E-01
H26 4.9047920000E-01 4.9427620000E-01 2.5420450000E-01
H27 9.9047920000E-01 5.7237680000E-03 7.4579550000E-01
H28 5.0952080000E-01 9.9427620000E-01 2.4579550000E-01
H29 7.6711620000E-01 6.2120060000E-01 9.8081210000E-01
H30 7.3288380000E-01 3.7879940000E-01 4.8081210000E-01
H31 2.3288380000E-01 1.2120060000E-01 5.1918790000E-01
H32 2.6711620000E-01 8.7879940000E-01 1.9187910000E-02
H33 7.4664550000E-01 6.0220750000E-01 8.7130820000E-01
H34 7.5335450000E-01 3.9779250000E-01 3.7130820000E-01
H35 2.5335450000E-01 1.0220750000E-01 6.2869180000E-01
H36 2.4664550000E-01 8.9779250000E-01 1.2869180000E-01
H37 9.7941020000E-01 8.1320020000E-01 9.1766510000E-01
H38 5.2058980000E-01 1.8679980000E-01 4.1766510000E-01
H39 2.0589760000E-02 3.1320020000E-01 5.8233490000E-01
H40 4.7941020000E-01 6.8679980000E-01 8.2334930000E-02
O1 7.6209500000E-02 3.3103410000E-01 7.7233330000E-01
O2 4.2379050000E-01 6.6896590000E-01 2.7233330000E-01
O3 9.2379050000E-01 8.3103410000E-01 7.2766670000E-01
O4 5.7620950000E-01 1.6896590000E-01 2.2766670000E-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
