#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001940.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_20001940
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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.08023
_cell_length_b                   10.08023
_cell_length_c                   3.798041
_cell_volume                     385.923
_journal_article_reference       014106
_cod_data_source_file            'data_0135.poscar.cif'
_tcod_computation_log_file
;cod-2205445       5.8779783E+00 6.6753000E+00 2.6377900E+00 4.2345000E-01 3.0612400E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  1.0080230000E+01  -3.2164860000E-10   0.0000000000E+00
  3.2164860000E-10   1.0080230000E+01   0.0000000000E+00
  0.0000000000E+00   0.0000000000E+00   3.7980410000E+00
C   H   O  
 16  32   8
Direct
  1.6548300000E-01   9.4942370000E-01   8.9432040000E-01
  8.3451700000E-01   5.0576250000E-02   8.9432040000E-01
  5.0576250000E-02   1.6548300000E-01   8.9432040000E-01
  9.4942370000E-01   8.3451700000E-01   8.9432040000E-01
  6.6548300000E-01   4.4942370000E-01   3.9432040000E-01
  3.3451700000E-01   5.5057630000E-01   3.9432040000E-01
  5.5057630000E-01   6.6548300000E-01   3.9432040000E-01
  4.4942370000E-01   3.3451700000E-01   3.9432040000E-01
  3.0570550000E-01   9.0528570000E-01   9.7661300000E-01
  6.9429450000E-01   9.4714290000E-02   9.7661300000E-01
  9.4714290000E-02   3.0570550000E-01   9.7661300000E-01
  9.0528570000E-01   6.9429450000E-01   9.7661300000E-01
  8.0570550000E-01   4.0528570000E-01   4.7661300000E-01
  1.9429450000E-01   5.9471430000E-01   4.7661300000E-01
  5.9471430000E-01   8.0570550000E-01   4.7661300000E-01
  4.0528570000E-01   1.9429450000E-01   4.7661300000E-01
  1.4424720000E-01   9.5604160000E-01   6.1317930000E-01
  8.5575280000E-01   4.3958430000E-02   6.1317930000E-01
  4.3958430000E-02   1.4424720000E-01   6.1317930000E-01
  9.5604160000E-01   8.5575280000E-01   6.1317930000E-01
  6.4424720000E-01   4.5604160000E-01   1.1317930000E-01
  3.5575280000E-01   5.4395840000E-01   1.1317930000E-01
  5.4395840000E-01   6.4424720000E-01   1.1317930000E-01
  4.5604160000E-01   3.5575280000E-01   1.1317930000E-01
  3.2540130000E-01   8.0838550000E-01   8.6167700000E-01
  6.7459870000E-01   1.9161450000E-01   8.6167700000E-01
  1.9161450000E-01   3.2540130000E-01   8.6167700000E-01
  8.0838550000E-01   6.7459870000E-01   8.6167700000E-01
  8.2540130000E-01   3.0838550000E-01   3.6167700000E-01
  1.7459870000E-01   6.9161450000E-01   3.6167700000E-01
  6.9161450000E-01   8.2540130000E-01   3.6167700000E-01
  3.0838550000E-01   1.7459870000E-01   3.6167700000E-01
  3.7714320000E-01   9.7637310000E-01   8.7254490000E-01
  6.2285680000E-01   2.3626900000E-02   8.7254490000E-01
  2.3626900000E-02   3.7714320000E-01   8.7254490000E-01
  9.7637310000E-01   6.2285680000E-01   8.7254490000E-01
  8.7714320000E-01   4.7637310000E-01   3.7254490000E-01
  1.2285680000E-01   5.2362690000E-01   3.7254490000E-01
  5.2362690000E-01   8.7714320000E-01   3.7254490000E-01
  4.7637310000E-01   1.2285680000E-01   3.7254490000E-01
  3.1840870000E-01   8.9879210000E-01   2.6117940000E-01
  6.8159130000E-01   1.0120790000E-01   2.6117940000E-01
  1.0120790000E-01   3.1840870000E-01   2.6117940000E-01
  8.9879210000E-01   6.8159130000E-01   2.6117940000E-01
  8.1840870000E-01   3.9879210000E-01   7.6117940000E-01
  1.8159130000E-01   6.0120790000E-01   7.6117940000E-01
  6.0120790000E-01   8.1840870000E-01   7.6117940000E-01
  3.9879210000E-01   1.8159130000E-01   7.6117940000E-01
  1.4773310000E-01   7.8517180000E-02   5.1385980000E-02
  8.5226690000E-01   9.2148280000E-01   5.1385980000E-02
  9.2148280000E-01   1.4773310000E-01   5.1385980000E-02
  7.8517180000E-02   8.5226690000E-01   5.1385980000E-02
  6.4773310000E-01   5.7851720000E-01   5.5138600000E-01
  3.5226690000E-01   4.2148280000E-01   5.5138600000E-01
  4.2148280000E-01   6.4773310000E-01   5.5138600000E-01
  5.7851720000E-01   3.5226690000E-01   5.5138600000E-01
;
_tcod_database_code              20001940
_tcod_initial_cell_param_db_code 2205445
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2205445.cif
_tcod_initial_coordinate_db_code 2205445
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2205445.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    6.6753
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.06124
_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 1.6548300000E-01 9.4942370000E-01 8.9432040000E-01
C2 8.3451700000E-01 5.0576250000E-02 8.9432040000E-01
C3 5.0576250000E-02 1.6548300000E-01 8.9432040000E-01
C4 9.4942370000E-01 8.3451700000E-01 8.9432040000E-01
C5 6.6548300000E-01 4.4942370000E-01 3.9432040000E-01
C6 3.3451700000E-01 5.5057630000E-01 3.9432040000E-01
C7 5.5057630000E-01 6.6548300000E-01 3.9432040000E-01
C8 4.4942370000E-01 3.3451700000E-01 3.9432040000E-01
C9 3.0570550000E-01 9.0528570000E-01 9.7661300000E-01
C10 6.9429450000E-01 9.4714290000E-02 9.7661300000E-01
C11 9.4714290000E-02 3.0570550000E-01 9.7661300000E-01
C12 9.0528570000E-01 6.9429450000E-01 9.7661300000E-01
C13 8.0570550000E-01 4.0528570000E-01 4.7661300000E-01
C14 1.9429450000E-01 5.9471430000E-01 4.7661300000E-01
C15 5.9471430000E-01 8.0570550000E-01 4.7661300000E-01
C16 4.0528570000E-01 1.9429450000E-01 4.7661300000E-01
H1 1.4424720000E-01 9.5604160000E-01 6.1317930000E-01
H2 8.5575280000E-01 4.3958430000E-02 6.1317930000E-01
H3 4.3958430000E-02 1.4424720000E-01 6.1317930000E-01
H4 9.5604160000E-01 8.5575280000E-01 6.1317930000E-01
H5 6.4424720000E-01 4.5604160000E-01 1.1317930000E-01
H6 3.5575280000E-01 5.4395840000E-01 1.1317930000E-01
H7 5.4395840000E-01 6.4424720000E-01 1.1317930000E-01
H8 4.5604160000E-01 3.5575280000E-01 1.1317930000E-01
H9 3.2540130000E-01 8.0838550000E-01 8.6167700000E-01
H10 6.7459870000E-01 1.9161450000E-01 8.6167700000E-01
H11 1.9161450000E-01 3.2540130000E-01 8.6167700000E-01
H12 8.0838550000E-01 6.7459870000E-01 8.6167700000E-01
H13 8.2540130000E-01 3.0838550000E-01 3.6167700000E-01
H14 1.7459870000E-01 6.9161450000E-01 3.6167700000E-01
H15 6.9161450000E-01 8.2540130000E-01 3.6167700000E-01
H16 3.0838550000E-01 1.7459870000E-01 3.6167700000E-01
H17 3.7714320000E-01 9.7637310000E-01 8.7254490000E-01
H18 6.2285680000E-01 2.3626900000E-02 8.7254490000E-01
H19 2.3626900000E-02 3.7714320000E-01 8.7254490000E-01
H20 9.7637310000E-01 6.2285680000E-01 8.7254490000E-01
H21 8.7714320000E-01 4.7637310000E-01 3.7254490000E-01
H22 1.2285680000E-01 5.2362690000E-01 3.7254490000E-01
H23 5.2362690000E-01 8.7714320000E-01 3.7254490000E-01
H24 4.7637310000E-01 1.2285680000E-01 3.7254490000E-01
H25 3.1840870000E-01 8.9879210000E-01 2.6117940000E-01
H26 6.8159130000E-01 1.0120790000E-01 2.6117940000E-01
H27 1.0120790000E-01 3.1840870000E-01 2.6117940000E-01
H28 8.9879210000E-01 6.8159130000E-01 2.6117940000E-01
H29 8.1840870000E-01 3.9879210000E-01 7.6117940000E-01
H30 1.8159130000E-01 6.0120790000E-01 7.6117940000E-01
H31 6.0120790000E-01 8.1840870000E-01 7.6117940000E-01
H32 3.9879210000E-01 1.8159130000E-01 7.6117940000E-01
O1 1.4773310000E-01 7.8517180000E-02 5.1385980000E-02
O2 8.5226690000E-01 9.2148280000E-01 5.1385980000E-02
O3 9.2148280000E-01 1.4773310000E-01 5.1385980000E-02
O4 7.8517180000E-02 8.5226690000E-01 5.1385980000E-02
O5 6.4773310000E-01 5.7851720000E-01 5.5138600000E-01
O6 3.5226690000E-01 4.2148280000E-01 5.5138600000E-01
O7 4.2148280000E-01 6.4773310000E-01 5.5138600000E-01
O8 5.7851720000E-01 3.5226690000E-01 5.5138600000E-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
