#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001917.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_20001917
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 O10'
_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                 95.0756466483833
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.50500085609271
_cell_length_b                   7.487289
_cell_length_c                   9.74029367935661
_cell_volume                     399.897
_journal_article_reference       014106
_cod_data_source_file            'data_0112.poscar.cif'
_tcod_computation_log_file
;cod-1513142       5.8909409E+00 5.6127000E+00 2.6678400E+00 6.4434100E-01 3.3121810E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.5044050000E+00   0.0000000000E+00  -8.0993960000E-02
  0.0000000000E+00   7.4872890000E+00   0.0000000000E+00
 -7.1889450000E-01   0.0000000000E+00   9.7137280000E+00
C   H   O  
 16  32  10
Direct
  5.1649860000E-01   9.0734030000E-02   1.8103860000E-01
  4.8350140000E-01   5.9073400000E-01   8.1896140000E-01
  6.4142130000E-01   2.7478270000E-02   5.5201470000E-02
  3.5857870000E-01   5.2747830000E-01   9.4479860000E-01
  9.0045380000E-01   9.6467230000E-01   9.9571880000E-02
  9.9546170000E-02   4.6467230000E-01   9.0042810000E-01
  9.0749340000E-01   8.2332030000E-01   2.1421990000E-01
  9.2506560000E-02   3.2332030000E-01   7.8578010000E-01
  7.6110500000E-01   8.9033970000E-01   3.2981160000E-01
  2.3889500000E-01   3.9033970000E-01   6.7018840000E-01
  5.5224580000E-01   3.1353990000E-01   3.6494550000E-01
  4.4775420000E-01   8.1353990000E-01   6.3505450000E-01
  3.4814280000E-01   4.4685790000E-01   3.2741610000E-01
  6.5185720000E-01   9.4685790000E-01   6.7258390000E-01
  7.7394600000E-01   3.9254520000E-01   4.4681020000E-01
  2.2605400000E-01   8.9254520000E-01   5.5318980000E-01
  3.2513550000E-01   1.2440310000E-01   1.5499830000E-01
  6.7486450000E-01   6.2440310000E-01   8.4500170000E-01
  5.3656050000E-01   9.1754000000E-01   7.1407090000E-03
  4.6343950000E-01   4.1754000000E-01   9.9285930000E-01
  4.5702750000E-03   8.0702390000E-02   1.3990080000E-01
  9.9542970000E-01   5.8070240000E-01   8.6009920000E-01
  9.6670000000E-02   7.9861350000E-01   2.5364360000E-01
  9.0333000000E-01   2.9861350000E-01   7.4635640000E-01
  7.3679200000E-01   7.8394800000E-01   4.0341180000E-01
  2.6320800000E-01   2.8394800000E-01   5.9658820000E-01
  8.5395330000E-01   3.4837710000E-03   3.8217100000E-01
  1.4604670000E-01   5.0348380000E-01   6.1782900000E-01
  4.8300830000E-01   2.0092570000E-01   4.2182200000E-01
  5.1699170000E-01   7.0092570000E-01   5.7817800000E-01
  4.1117880000E-01   5.5477030000E-01   2.6507830000E-01
  5.8882120000E-01   5.4770250000E-02   7.3492170000E-01
  2.8519470000E-01   5.0465660000E-01   4.2081980000E-01
  7.1480530000E-01   4.6565590000E-03   5.7918020000E-01
  1.9225740000E-01   3.8298760000E-01   2.6979260000E-01
  8.0774260000E-01   8.8298760000E-01   7.3020740000E-01
  9.1101960000E-01   2.8822620000E-01   4.6857840000E-01
  8.8980370000E-02   7.8822620000E-01   5.3142160000E-01
  7.2318500000E-01   4.4661970000E-01   5.4428680000E-01
  2.7681500000E-01   9.4661970000E-01   4.5571320000E-01
  8.5296900000E-01   4.9679110000E-01   3.8649850000E-01
  1.4703100000E-01   9.9679110000E-01   6.1350150000E-01
  7.6687930000E-01   2.5690600000E-01   9.8063520000E-01
  2.3312070000E-01   7.5690600000E-01   1.9364760000E-02
  5.4122860000E-02   9.9233300000E-01   9.2133980000E-01
  9.4587710000E-01   4.9233300000E-01   7.8660190000E-02
  6.3886050000E-01   6.6768920000E-01   1.2813090000E-01
  3.6113950000E-01   1.6768920000E-01   8.7186910000E-01
  5.1419750000E-01   9.4271520000E-01   2.7754610000E-01
  4.8580250000E-01   4.4271520000E-01   7.2245390000E-01
  6.4364780000E-01   1.6290840000E-01   9.5106680000E-01
  3.5635220000E-01   6.6290840000E-01   4.8933210000E-02
  8.8432170000E-03   8.9202610000E-01   9.8161140000E-01
  9.9115680000E-01   3.9202610000E-01   1.8388540000E-02
  8.1248820000E-01   6.5278620000E-01   1.6435860000E-01
  1.8751180000E-01   1.5278620000E-01   8.3564140000E-01
  6.4740160000E-01   2.4002030000E-01   2.3868560000E-01
  3.5259840000E-01   7.4002030000E-01   7.6131440000E-01
;
_tcod_database_code              20001917
_tcod_initial_cell_param_db_code 1513142
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/1513142.cif
_tcod_initial_coordinate_db_code 1513142
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/1513142.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    5.6127
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.312181
_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 5.1649860000E-01 9.0734030000E-02 1.8103860000E-01
C2 4.8350140000E-01 5.9073400000E-01 8.1896140000E-01
C3 6.4142130000E-01 2.7478270000E-02 5.5201470000E-02
C4 3.5857870000E-01 5.2747830000E-01 9.4479860000E-01
C5 9.0045380000E-01 9.6467230000E-01 9.9571880000E-02
C6 9.9546170000E-02 4.6467230000E-01 9.0042810000E-01
C7 9.0749340000E-01 8.2332030000E-01 2.1421990000E-01
C8 9.2506560000E-02 3.2332030000E-01 7.8578010000E-01
C9 7.6110500000E-01 8.9033970000E-01 3.2981160000E-01
C10 2.3889500000E-01 3.9033970000E-01 6.7018840000E-01
C11 5.5224580000E-01 3.1353990000E-01 3.6494550000E-01
C12 4.4775420000E-01 8.1353990000E-01 6.3505450000E-01
C13 3.4814280000E-01 4.4685790000E-01 3.2741610000E-01
C14 6.5185720000E-01 9.4685790000E-01 6.7258390000E-01
C15 7.7394600000E-01 3.9254520000E-01 4.4681020000E-01
C16 2.2605400000E-01 8.9254520000E-01 5.5318980000E-01
H1 3.2513550000E-01 1.2440310000E-01 1.5499830000E-01
H2 6.7486450000E-01 6.2440310000E-01 8.4500170000E-01
H3 5.3656050000E-01 9.1754000000E-01 7.1407090000E-03
H4 4.6343950000E-01 4.1754000000E-01 9.9285930000E-01
H5 4.5702750000E-03 8.0702390000E-02 1.3990080000E-01
H6 9.9542970000E-01 5.8070240000E-01 8.6009920000E-01
H7 9.6670000000E-02 7.9861350000E-01 2.5364360000E-01
H8 9.0333000000E-01 2.9861350000E-01 7.4635640000E-01
H9 7.3679200000E-01 7.8394800000E-01 4.0341180000E-01
H10 2.6320800000E-01 2.8394800000E-01 5.9658820000E-01
H11 8.5395330000E-01 3.4837710000E-03 3.8217100000E-01
H12 1.4604670000E-01 5.0348380000E-01 6.1782900000E-01
H13 4.8300830000E-01 2.0092570000E-01 4.2182200000E-01
H14 5.1699170000E-01 7.0092570000E-01 5.7817800000E-01
H15 4.1117880000E-01 5.5477030000E-01 2.6507830000E-01
H16 5.8882120000E-01 5.4770250000E-02 7.3492170000E-01
H17 2.8519470000E-01 5.0465660000E-01 4.2081980000E-01
H18 7.1480530000E-01 4.6565590000E-03 5.7918020000E-01
H19 1.9225740000E-01 3.8298760000E-01 2.6979260000E-01
H20 8.0774260000E-01 8.8298760000E-01 7.3020740000E-01
H21 9.1101960000E-01 2.8822620000E-01 4.6857840000E-01
H22 8.8980370000E-02 7.8822620000E-01 5.3142160000E-01
H23 7.2318500000E-01 4.4661970000E-01 5.4428680000E-01
H24 2.7681500000E-01 9.4661970000E-01 4.5571320000E-01
H25 8.5296900000E-01 4.9679110000E-01 3.8649850000E-01
H26 1.4703100000E-01 9.9679110000E-01 6.1350150000E-01
H27 7.6687930000E-01 2.5690600000E-01 9.8063520000E-01
H28 2.3312070000E-01 7.5690600000E-01 1.9364760000E-02
H29 5.4122860000E-02 9.9233300000E-01 9.2133980000E-01
H30 9.4587710000E-01 4.9233300000E-01 7.8660190000E-02
H31 6.3886050000E-01 6.6768920000E-01 1.2813090000E-01
H32 3.6113950000E-01 1.6768920000E-01 8.7186910000E-01
O1 5.1419750000E-01 9.4271520000E-01 2.7754610000E-01
O2 4.8580250000E-01 4.4271520000E-01 7.2245390000E-01
O3 6.4364780000E-01 1.6290840000E-01 9.5106680000E-01
O4 3.5635220000E-01 6.6290840000E-01 4.8933210000E-02
O5 8.8432170000E-03 8.9202610000E-01 9.8161140000E-01
O6 9.9115680000E-01 3.9202610000E-01 1.8388540000E-02
O7 8.1248820000E-01 6.5278620000E-01 1.6435860000E-01
O8 1.8751180000E-01 1.5278620000E-01 8.3564140000E-01
O9 6.4740160000E-01 2.4002030000E-01 2.3868560000E-01
O10 3.5259840000E-01 7.4002030000E-01 7.6131440000E-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
