#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001826.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_20001826
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            'C14 H24 O12'
_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                 90.1959566546587
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.56544681177918
_cell_length_b                   7.543212
_cell_length_c                   8.60070256659561
_cell_volume                     361.067
_journal_article_reference       014106
_cod_data_source_file            'data_0021.poscar.cif'
_tcod_computation_log_file
;cod-2205662       6.0916841E+00 4.0481000E+00 2.7035200E+00 9.8403400E-01 3.6875540E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.5513270000E+00   0.0000000000E+00   3.9619030000E-01
  0.0000000000E+00   7.5432120000E+00   0.0000000000E+00
 -6.4159950000E-01   0.0000000000E+00   8.5767380000E+00
C   H   O  
 14  24  12
Direct
  9.3860270000E-01   3.1628900000E-01   2.6404810000E-01
  6.1397340000E-02   8.1628900000E-01   7.3595190000E-01
  8.8857620000E-01   5.1124780000E-01   2.3232600000E-01
  1.1142380000E-01   1.1247820000E-02   7.6767400000E-01
  1.4428370000E-01   5.8882860000E-01   2.2394230000E-01
  8.5571630000E-01   8.8828520000E-02   7.7605770000E-01
  1.6391420000E-01   7.8377630000E-01   2.6610370000E-01
  8.3608580000E-01   2.8377630000E-01   7.3389630000E-01
  4.1355630000E-01   8.6062930000E-01   2.4692030000E-01
  5.8644370000E-01   3.6062930000E-01   7.5307970000E-01
  1.5881280000E-01   3.2754960000E-01   3.7015730000E-01
  8.4118720000E-01   8.2754960000E-01   6.2984270000E-01
  7.2742540000E-01   2.1449740000E-01   3.2557510000E-01
  2.7257460000E-01   7.1449740000E-01   6.7442490000E-01
  7.9558860000E-01   5.6668970000E-01   3.3252820000E-01
  2.0441140000E-01   6.6689690000E-02   6.6747180000E-01
  2.2761340000E-01   5.6045040000E-01   1.1176810000E-01
  7.7238660000E-01   6.0450330000E-02   8.8823190000E-01
  1.0840720000E-01   8.0216870000E-01   3.8625590000E-01
  8.9159280000E-01   3.0216870000E-01   6.1374410000E-01
  4.0238620000E-01   1.5602260000E-03   2.7184470000E-01
  5.9761380000E-01   5.0156020000E-01   7.2815530000E-01
  5.3914640000E-01   8.0058110000E-01   3.2898310000E-01
  4.6085360000E-01   3.0058110000E-01   6.7101690000E-01
  7.7768570000E-01   8.0173260000E-02   3.5854460000E-01
  2.2231430000E-01   5.8017330000E-01   6.4145540000E-01
  6.4796060000E-01   2.8154000000E-01   4.2470880000E-01
  3.5203940000E-01   7.8154000000E-01   5.7529120000E-01
  5.9312580000E-01   2.0914840000E-01   2.3280650000E-01
  4.0687420000E-01   7.0914840000E-01   7.6719350000E-01
  3.1590920000E-02   1.0638700000E-01   1.3431060000E-01
  9.6840910000E-01   6.0638700000E-01   8.6568940000E-01
  6.6575690000E-01   6.5016500000E-01   9.1345190000E-02
  3.3424310000E-01   1.5016500000E-01   9.0865480000E-01
  4.0908010000E-01   8.9242400000E-01   1.3674420000E-02
  5.9091990000E-01   3.9242400000E-01   9.8632560000E-01
  9.8592960000E-01   8.3487980000E-01   6.6005490000E-02
  1.4070360000E-02   3.3487980000E-01   9.3399450000E-01
  5.0961040000E-01   8.3123170000E-01   9.2552940000E-02
  4.9038960000E-01   3.3123170000E-01   9.0744710000E-01
  9.8917080000E-01   8.8163530000E-01   1.7360260000E-01
  1.0829190000E-02   3.8163530000E-01   8.2639740000E-01
  2.7911480000E-01   4.8310610000E-01   3.4391460000E-01
  7.2088520000E-01   9.8310610000E-01   6.5608540000E-01
  2.3239990000E-01   2.1503660000E-01   4.6062940000E-01
  7.6760010000E-01   7.1503660000E-01   5.3937060000E-01
  7.4838450000E-01   5.3226760000E-01   9.4624140000E-02
  2.5161550000E-01   3.2267620000E-02   9.0537590000E-01
  3.1744620000E-02   2.3773740000E-01   1.2136880000E-01
  9.6825540000E-01   7.3773740000E-01   8.7863120000E-01
;
_tcod_database_code              20001826
_tcod_initial_cell_param_db_code 2205662
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2205662.cif
_tcod_initial_coordinate_db_code 2205662
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2205662.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    4.0481
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.687554
_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 9.3860270000E-01 3.1628900000E-01 2.6404810000E-01
C2 6.1397340000E-02 8.1628900000E-01 7.3595190000E-01
C3 8.8857620000E-01 5.1124780000E-01 2.3232600000E-01
C4 1.1142380000E-01 1.1247820000E-02 7.6767400000E-01
C5 1.4428370000E-01 5.8882860000E-01 2.2394230000E-01
C6 8.5571630000E-01 8.8828520000E-02 7.7605770000E-01
C7 1.6391420000E-01 7.8377630000E-01 2.6610370000E-01
C8 8.3608580000E-01 2.8377630000E-01 7.3389630000E-01
C9 4.1355630000E-01 8.6062930000E-01 2.4692030000E-01
C10 5.8644370000E-01 3.6062930000E-01 7.5307970000E-01
C11 1.5881280000E-01 3.2754960000E-01 3.7015730000E-01
C12 8.4118720000E-01 8.2754960000E-01 6.2984270000E-01
C13 7.2742540000E-01 2.1449740000E-01 3.2557510000E-01
C14 2.7257460000E-01 7.1449740000E-01 6.7442490000E-01
H1 7.9558860000E-01 5.6668970000E-01 3.3252820000E-01
H2 2.0441140000E-01 6.6689690000E-02 6.6747180000E-01
H3 2.2761340000E-01 5.6045040000E-01 1.1176810000E-01
H4 7.7238660000E-01 6.0450330000E-02 8.8823190000E-01
H5 1.0840720000E-01 8.0216870000E-01 3.8625590000E-01
H6 8.9159280000E-01 3.0216870000E-01 6.1374410000E-01
H7 4.0238620000E-01 1.5602260000E-03 2.7184470000E-01
H8 5.9761380000E-01 5.0156020000E-01 7.2815530000E-01
H9 5.3914640000E-01 8.0058110000E-01 3.2898310000E-01
H10 4.6085360000E-01 3.0058110000E-01 6.7101690000E-01
H11 7.7768570000E-01 8.0173260000E-02 3.5854460000E-01
H12 2.2231430000E-01 5.8017330000E-01 6.4145540000E-01
H13 6.4796060000E-01 2.8154000000E-01 4.2470880000E-01
H14 3.5203940000E-01 7.8154000000E-01 5.7529120000E-01
H15 5.9312580000E-01 2.0914840000E-01 2.3280650000E-01
H16 4.0687420000E-01 7.0914840000E-01 7.6719350000E-01
H17 3.1590920000E-02 1.0638700000E-01 1.3431060000E-01
H18 9.6840910000E-01 6.0638700000E-01 8.6568940000E-01
H19 6.6575690000E-01 6.5016500000E-01 9.1345190000E-02
H20 3.3424310000E-01 1.5016500000E-01 9.0865480000E-01
H21 4.0908010000E-01 8.9242400000E-01 1.3674420000E-02
H22 5.9091990000E-01 3.9242400000E-01 9.8632560000E-01
H23 9.8592960000E-01 8.3487980000E-01 6.6005490000E-02
H24 1.4070360000E-02 3.3487980000E-01 9.3399450000E-01
O1 5.0961040000E-01 8.3123170000E-01 9.2552940000E-02
O2 4.9038960000E-01 3.3123170000E-01 9.0744710000E-01
O3 9.8917080000E-01 8.8163530000E-01 1.7360260000E-01
O4 1.0829190000E-02 3.8163530000E-01 8.2639740000E-01
O5 2.7911480000E-01 4.8310610000E-01 3.4391460000E-01
O6 7.2088520000E-01 9.8310610000E-01 6.5608540000E-01
O7 2.3239990000E-01 2.1503660000E-01 4.6062940000E-01
O8 7.6760010000E-01 7.1503660000E-01 5.3937060000E-01
O9 7.4838450000E-01 5.3226760000E-01 9.4624140000E-02
O10 2.5161550000E-01 3.2267620000E-02 9.0537590000E-01
O11 3.1744620000E-02 2.3773740000E-01 1.2136880000E-01
O12 9.6825540000E-01 7.3773740000E-01 8.7863120000E-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
