#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001952.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_20001952
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 O8'
_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                 103.318905415226
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.48471808338292
_cell_length_b                   8.394528
_cell_length_c                   8.53000362998803
_cell_volume                     382.172
_journal_article_reference       014106
_cod_data_source_file            'data_0147.poscar.cif'
_tcod_computation_log_file
;cod-4027030       5.8826211E+00 6.0243000E+00 2.6631400E+00 5.0691200E-01 3.1700520E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.4846890000E+00   0.0000000000E+00   1.7861340000E-02
  0.0000000000E+00   8.3945280000E+00   0.0000000000E+00
 -1.9920850000E+00   0.0000000000E+00   8.2941280000E+00
C   H   O  
 16  32   8
Direct
  8.3231760000E-01   3.5408670000E-01   8.5107910000E-01
  1.6768240000E-01   8.5408670000E-01   1.4892090000E-01
  8.9963210000E-01   3.2843230000E-01   3.1373610000E-02
  1.0036790000E-01   8.2843230000E-01   9.6862640000E-01
  8.6222150000E-01   5.0216100000E-01   2.4882720000E-01
  1.3777850000E-01   2.1609840000E-03   7.5117280000E-01
  7.3920310000E-01   3.4200550000E-01   2.7324000000E-01
  2.6079690000E-01   8.4200550000E-01   7.2676000000E-01
  6.7458900000E-01   2.7982630000E-01   9.8578780000E-02
  3.2541100000E-01   7.7982630000E-01   9.0142120000E-01
  9.2907410000E-01   2.3230440000E-01   3.8436040000E-01
  7.0925830000E-02   7.3230440000E-01   6.1563960000E-01
  4.9852860000E-01   3.5665470000E-01   3.3482280000E-01
  5.0147140000E-01   8.5665470000E-01   6.6517720000E-01
  5.2258720000E-01   4.5550530000E-01   4.8875530000E-01
  4.7741280000E-01   9.5550530000E-01   5.1124470000E-01
  7.4375040000E-01   2.4673790000E-01   7.9114050000E-01
  2.5624960000E-01   7.4673790000E-01   2.0885950000E-01
  7.0041250000E-01   4.5343840000E-01   8.2268070000E-01
  2.9958750000E-01   9.5343840000E-01   1.7731930000E-01
  5.1805110000E-02   2.4114510000E-01   6.4548440000E-02
  9.4819490000E-01   7.4114510000E-01   9.3545160000E-01
  9.2266160000E-03   5.4038570000E-01   3.5108920000E-01
  9.9077340000E-01   4.0385710000E-02   6.4891080000E-01
  5.0663260000E-01   3.4146360000E-01   3.1233070000E-02
  4.9336740000E-01   8.4146360000E-01   9.6876690000E-01
  9.1014740000E-02   2.0624100000E-01   3.3532610000E-01
  9.0898530000E-01   7.0624100000E-01   6.6467390000E-01
  8.4018600000E-01   1.1926040000E-01   3.9981800000E-01
  1.5981400000E-01   6.1926040000E-01   6.0018200000E-01
  9.9549940000E-01   2.8760290000E-01   5.0243930000E-01
  4.5005820000E-03   7.8760290000E-01   4.9756070000E-01
  3.5129660000E-01   4.0764490000E-01   2.4030210000E-01
  6.4870340000E-01   9.0764490000E-01   7.5969790000E-01
  4.4276850000E-01   2.3485510000E-01   3.5406110000E-01
  5.5723150000E-01   7.3485510000E-01   6.4593890000E-01
  4.9050750000E-01   5.8105660000E-01   4.5773170000E-01
  5.0949250000E-01   8.1056570000E-02   5.4226830000E-01
  7.0911170000E-01   4.4543500000E-01   5.6707720000E-01
  2.9088830000E-01   9.4543500000E-01   4.3292280000E-01
  3.8683930000E-01   4.1758910000E-01   5.5727850000E-01
  6.1316070000E-01   9.1758910000E-01   4.4272150000E-01
  1.4774930000E-01   4.7674530000E-01   8.3969190000E-01
  8.5225070000E-01   9.7674530000E-01   1.6030810000E-01
  7.6720520000E-01   7.2817920000E-01   2.1155970000E-01
  2.3279480000E-01   2.2817920000E-01   7.8844030000E-01
  5.1567220000E-01   9.5108380000E-02   9.7861770000E-01
  4.8432780000E-01   5.9510840000E-01   2.1382340000E-02
  4.9799180000E-02   3.8474300000E-01   7.8459200000E-01
  9.5020080000E-01   8.8474300000E-01   2.1540800000E-01
  9.8048780000E-01   4.8059380000E-01   1.1281840000E-01
  1.9512150000E-02   9.8059380000E-01   8.8718160000E-01
  6.7575790000E-01   6.2461410000E-01   2.1106460000E-01
  3.2424210000E-01   1.2461410000E-01   7.8893540000E-01
  6.2045910000E-01   1.1153440000E-01   8.9216400000E-02
  3.7954090000E-01   6.1153440000E-01   9.1078360000E-01
;
_tcod_database_code              20001952
_tcod_initial_cell_param_db_code 4027030
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4027030.cif
_tcod_initial_coordinate_db_code 4027030
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4027030.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    6.0243
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.170052
_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 8.3231760000E-01 3.5408670000E-01 8.5107910000E-01
C2 1.6768240000E-01 8.5408670000E-01 1.4892090000E-01
C3 8.9963210000E-01 3.2843230000E-01 3.1373610000E-02
C4 1.0036790000E-01 8.2843230000E-01 9.6862640000E-01
C5 8.6222150000E-01 5.0216100000E-01 2.4882720000E-01
C6 1.3777850000E-01 2.1609840000E-03 7.5117280000E-01
C7 7.3920310000E-01 3.4200550000E-01 2.7324000000E-01
C8 2.6079690000E-01 8.4200550000E-01 7.2676000000E-01
C9 6.7458900000E-01 2.7982630000E-01 9.8578780000E-02
C10 3.2541100000E-01 7.7982630000E-01 9.0142120000E-01
C11 9.2907410000E-01 2.3230440000E-01 3.8436040000E-01
C12 7.0925830000E-02 7.3230440000E-01 6.1563960000E-01
C13 4.9852860000E-01 3.5665470000E-01 3.3482280000E-01
C14 5.0147140000E-01 8.5665470000E-01 6.6517720000E-01
C15 5.2258720000E-01 4.5550530000E-01 4.8875530000E-01
C16 4.7741280000E-01 9.5550530000E-01 5.1124470000E-01
H1 7.4375040000E-01 2.4673790000E-01 7.9114050000E-01
H2 2.5624960000E-01 7.4673790000E-01 2.0885950000E-01
H3 7.0041250000E-01 4.5343840000E-01 8.2268070000E-01
H4 2.9958750000E-01 9.5343840000E-01 1.7731930000E-01
H5 5.1805110000E-02 2.4114510000E-01 6.4548440000E-02
H6 9.4819490000E-01 7.4114510000E-01 9.3545160000E-01
H7 9.2266160000E-03 5.4038570000E-01 3.5108920000E-01
H8 9.9077340000E-01 4.0385710000E-02 6.4891080000E-01
H9 5.0663260000E-01 3.4146360000E-01 3.1233070000E-02
H10 4.9336740000E-01 8.4146360000E-01 9.6876690000E-01
H11 9.1014740000E-02 2.0624100000E-01 3.3532610000E-01
H12 9.0898530000E-01 7.0624100000E-01 6.6467390000E-01
H13 8.4018600000E-01 1.1926040000E-01 3.9981800000E-01
H14 1.5981400000E-01 6.1926040000E-01 6.0018200000E-01
H15 9.9549940000E-01 2.8760290000E-01 5.0243930000E-01
H16 4.5005820000E-03 7.8760290000E-01 4.9756070000E-01
H17 3.5129660000E-01 4.0764490000E-01 2.4030210000E-01
H18 6.4870340000E-01 9.0764490000E-01 7.5969790000E-01
H19 4.4276850000E-01 2.3485510000E-01 3.5406110000E-01
H20 5.5723150000E-01 7.3485510000E-01 6.4593890000E-01
H21 4.9050750000E-01 5.8105660000E-01 4.5773170000E-01
H22 5.0949250000E-01 8.1056570000E-02 5.4226830000E-01
H23 7.0911170000E-01 4.4543500000E-01 5.6707720000E-01
H24 2.9088830000E-01 9.4543500000E-01 4.3292280000E-01
H25 3.8683930000E-01 4.1758910000E-01 5.5727850000E-01
H26 6.1316070000E-01 9.1758910000E-01 4.4272150000E-01
H27 1.4774930000E-01 4.7674530000E-01 8.3969190000E-01
H28 8.5225070000E-01 9.7674530000E-01 1.6030810000E-01
H29 7.6720520000E-01 7.2817920000E-01 2.1155970000E-01
H30 2.3279480000E-01 2.2817920000E-01 7.8844030000E-01
H31 5.1567220000E-01 9.5108380000E-02 9.7861770000E-01
H32 4.8432780000E-01 5.9510840000E-01 2.1382340000E-02
O1 4.9799180000E-02 3.8474300000E-01 7.8459200000E-01
O2 9.5020080000E-01 8.8474300000E-01 2.1540800000E-01
O3 9.8048780000E-01 4.8059380000E-01 1.1281840000E-01
O4 1.9512150000E-02 9.8059380000E-01 8.8718160000E-01
O5 6.7575790000E-01 6.2461410000E-01 2.1106460000E-01
O6 3.2424210000E-01 1.2461410000E-01 7.8893540000E-01
O7 6.2045910000E-01 1.1153440000E-01 8.9216400000E-02
O8 3.7954090000E-01 6.1153440000E-01 9.1078360000E-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
