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#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001855.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_20001855
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 H16 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                91.0327643057104
_cell_angle_beta                 106.377363051302
_cell_angle_gamma                87.8816109687877
_cell_formula_units_Z            1
_cell_length_a                   8.41574942997829
_cell_length_b                   7.81616766479735
_cell_length_c                   5.11614775856613
_cell_volume                     322.649
_journal_article_reference       014106
_cod_data_source_file            'data_0050.poscar.cif'
_tcod_computation_log_file
;cod-4112257       6.6233622E+00 1.4260000E+00 3.8618900E+00 8.2333100E-01 4.6852210E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  8.4154940000E+00  -4.1137960000E-02  -5.1057540000E-02
  3.2920530000E-01   7.8012550000E+00   3.5287570000E-01
 -1.4140600000E+00  -2.5482450000E-01   4.9102410000E+00
C   H   O  
 16  16   8
Direct
  5.9373790000E-01   8.9953360000E-01   8.5404650000E-01
  4.0626210000E-01   1.0046640000E-01   1.4595350000E-01
  4.1549390000E-01   9.1976760000E-01   7.5402020000E-01
  5.8450610000E-01   8.0232380000E-02   2.4597980000E-01
  6.7317820000E-01   9.8645260000E-01   1.0735170000E-01
  3.2682180000E-01   1.3547360000E-02   8.9264830000E-01
  6.8809340000E-01   8.0285620000E-01   7.2035540000E-01
  3.1190660000E-01   1.9714380000E-01   2.7964460000E-01
  6.2312230000E-01   6.9509170000E-01   4.7760010000E-01
  3.7687770000E-01   3.0490830000E-01   5.2239990000E-01
  7.0862630000E-01   4.7781750000E-01   2.0189980000E-01
  2.9137370000E-01   5.2218250000E-01   7.9810020000E-01
  8.7365410000E-01   8.0523580000E-01   8.2407680000E-01
  1.2634590000E-01   1.9476420000E-01   1.7592320000E-01
  1.0452420000E-01   7.2352150000E-01   2.1435080000E-01
  8.9547590000E-01   2.7647850000E-01   7.8564920000E-01
  3.5383100000E-01   8.6137350000E-01   5.6199290000E-01
  6.4616900000E-01   1.3862650000E-01   4.3800710000E-01
  8.0571070000E-01   9.7331630000E-01   1.9417800000E-01
  1.9428930000E-01   2.6683670000E-02   8.0582200000E-01
  6.6269540000E-01   5.4063760000E-01   6.6406420000E-03
  3.3730460000E-01   4.5936240000E-01   9.9335940000E-01
  6.1512630000E-01   3.9629950000E-01   2.3604640000E-01
  3.8487370000E-01   6.0370050000E-01   7.6395360000E-01
  8.2386400000E-01   4.0676240000E-01   2.1614580000E-01
  1.7613600000E-01   5.9323760000E-01   7.8385420000E-01
  1.7455900000E-01   7.9144020000E-01   1.0317620000E-01
  8.2544100000E-01   2.0855980000E-01   8.9682380000E-01
  1.5176470000E-01   5.9313830000E-01   2.5573840000E-01
  8.4823530000E-01   4.0686170000E-01   7.4426160000E-01
  9.9964780000E-02   7.9202480000E-01   3.9905130000E-01
  9.0003520000E-01   2.0797520000E-01   6.0094870000E-01
  4.7728910000E-01   6.7899450000E-01   3.4468230000E-01
  5.2271090000E-01   3.2100550000E-01   6.5531770000E-01
  7.5202430000E-01   6.0527940000E-01   4.2141450000E-01
  2.4797570000E-01   3.9472060000E-01   5.7858550000E-01
  9.5860600000E-01   8.8738300000E-01   7.1510200000E-01
  4.1394040000E-02   1.1261700000E-01   2.8489800000E-01
  9.3023160000E-01   7.1016330000E-01   5.0471920000E-02
  6.9768430000E-02   2.8983670000E-01   9.4952810000E-01
;
_tcod_database_code              20001855
_tcod_initial_cell_param_db_code 4112257
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4112257.cif
_tcod_initial_coordinate_db_code 4112257
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4112257.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    1.426
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.685221
_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 5.9373790000E-01 8.9953360000E-01 8.5404650000E-01
C2 4.0626210000E-01 1.0046640000E-01 1.4595350000E-01
C3 4.1549390000E-01 9.1976760000E-01 7.5402020000E-01
C4 5.8450610000E-01 8.0232380000E-02 2.4597980000E-01
C5 6.7317820000E-01 9.8645260000E-01 1.0735170000E-01
C6 3.2682180000E-01 1.3547360000E-02 8.9264830000E-01
C7 6.8809340000E-01 8.0285620000E-01 7.2035540000E-01
C8 3.1190660000E-01 1.9714380000E-01 2.7964460000E-01
C9 6.2312230000E-01 6.9509170000E-01 4.7760010000E-01
C10 3.7687770000E-01 3.0490830000E-01 5.2239990000E-01
C11 7.0862630000E-01 4.7781750000E-01 2.0189980000E-01
C12 2.9137370000E-01 5.2218250000E-01 7.9810020000E-01
C13 8.7365410000E-01 8.0523580000E-01 8.2407680000E-01
C14 1.2634590000E-01 1.9476420000E-01 1.7592320000E-01
C15 1.0452420000E-01 7.2352150000E-01 2.1435080000E-01
C16 8.9547590000E-01 2.7647850000E-01 7.8564920000E-01
H1 3.5383100000E-01 8.6137350000E-01 5.6199290000E-01
H2 6.4616900000E-01 1.3862650000E-01 4.3800710000E-01
H3 8.0571070000E-01 9.7331630000E-01 1.9417800000E-01
H4 1.9428930000E-01 2.6683670000E-02 8.0582200000E-01
H5 6.6269540000E-01 5.4063760000E-01 6.6406420000E-03
H6 3.3730460000E-01 4.5936240000E-01 9.9335940000E-01
H7 6.1512630000E-01 3.9629950000E-01 2.3604640000E-01
H8 3.8487370000E-01 6.0370050000E-01 7.6395360000E-01
H9 8.2386400000E-01 4.0676240000E-01 2.1614580000E-01
H10 1.7613600000E-01 5.9323760000E-01 7.8385420000E-01
H11 1.7455900000E-01 7.9144020000E-01 1.0317620000E-01
H12 8.2544100000E-01 2.0855980000E-01 8.9682380000E-01
H13 1.5176470000E-01 5.9313830000E-01 2.5573840000E-01
H14 8.4823530000E-01 4.0686170000E-01 7.4426160000E-01
H15 9.9964780000E-02 7.9202480000E-01 3.9905130000E-01
H16 9.0003520000E-01 2.0797520000E-01 6.0094870000E-01
O1 4.7728910000E-01 6.7899450000E-01 3.4468230000E-01
O2 5.2271090000E-01 3.2100550000E-01 6.5531770000E-01
O3 7.5202430000E-01 6.0527940000E-01 4.2141450000E-01
O4 2.4797570000E-01 3.9472060000E-01 5.7858550000E-01
O5 9.5860600000E-01 8.8738300000E-01 7.1510200000E-01
O6 4.1394040000E-02 1.1261700000E-01 2.8489800000E-01
O7 9.3023160000E-01 7.1016330000E-01 5.0471920000E-02
O8 6.9768430000E-02 2.8983670000E-01 9.4952810000E-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
