#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001937.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_20001937
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 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                 103.945940348154
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.85965883683948
_cell_length_b                   11.03248
_cell_length_c                   5.97131649437216
_cell_volume                     374.646
_journal_article_reference       014106
_cod_data_source_file            'data_0132.poscar.cif'
_tcod_computation_log_file
;cod-1513282       6.2262445E+00 5.6761000E+00 2.7200100E+00 9.4844900E-01 3.6684590E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.8595810000E+00   0.0000000000E+00  -3.0202460000E-02
  0.0000000000E+00   1.1032480000E+01   0.0000000000E+00
 -1.4092350000E+00   0.0000000000E+00   5.8026440000E+00
C   H   O  
 16  24  12
Direct
  2.7446080000E-02   4.7272590000E-01   2.3940080000E-01
  9.7255390000E-01   5.2727410000E-01   7.6059920000E-01
  4.7255390000E-01   9.7272590000E-01   2.6059920000E-01
  5.2744610000E-01   2.7274150000E-02   7.3940080000E-01
  6.2552070000E-01   4.0520480000E-01   2.5301940000E-01
  3.7447930000E-01   5.9479520000E-01   7.4698060000E-01
  8.7447930000E-01   9.0520480000E-01   2.4698060000E-01
  1.2552070000E-01   9.4795190000E-02   7.5301940000E-01
  7.3444560000E-01   2.8284390000E-01   3.2262420000E-01
  2.6555440000E-01   7.1715610000E-01   6.7737580000E-01
  7.6555440000E-01   7.8284390000E-01   1.7737580000E-01
  2.3444560000E-01   2.1715610000E-01   8.2262420000E-01
  9.1608460000E-01   2.5703730000E-01   1.8841140000E-01
  8.3915380000E-02   7.4296270000E-01   8.1158860000E-01
  5.8391540000E-01   7.5703730000E-01   3.1158860000E-01
  4.1608460000E-01   2.4296270000E-01   6.8841140000E-01
  5.1902270000E-01   4.0719930000E-01   7.6324510000E-02
  4.8097730000E-01   5.9280070000E-01   9.2367550000E-01
  9.8097730000E-01   9.0719930000E-01   4.2367550000E-01
  1.9022730000E-02   9.2800730000E-02   5.7632450000E-01
  5.2236590000E-01   4.3909550000E-01   3.6747060000E-01
  4.7763410000E-01   5.6090450000E-01   6.3252940000E-01
  9.7763410000E-01   9.3909550000E-01   1.3252940000E-01
  2.2365980000E-02   6.0904530000E-02   8.6747060000E-01
  5.9954060000E-01   2.1284310000E-01   2.8630040000E-01
  4.0045940000E-01   7.8715690000E-01   7.1369960000E-01
  9.0045940000E-01   7.1284310000E-01   2.1369960000E-01
  9.9540560000E-02   2.8715690000E-01   7.8630040000E-01
  8.1407340000E-01   2.8160350000E-01   5.0697370000E-01
  1.8592660000E-01   7.1839650000E-01   4.9302630000E-01
  6.8592660000E-01   7.8160350000E-01   9.9302630000E-01
  3.1407340000E-01   2.1839650000E-01   6.9737150000E-03
  1.8744840000E-02   1.7577660000E-01   2.4321100000E-01
  9.8125510000E-01   8.2422340000E-01   7.5678900000E-01
  4.8125510000E-01   6.7577660000E-01   2.5678900000E-01
  5.1874490000E-01   3.2422340000E-01   7.4321100000E-01
  8.4195310000E-01   2.5382060000E-01   3.5504430000E-03
  1.5804690000E-01   7.4617940000E-01   9.9644960000E-01
  6.5804690000E-01   7.5382060000E-01   4.9644960000E-01
  3.4195310000E-01   2.4617940000E-01   5.0355040000E-01
  9.4836030000E-02   3.5652170000E-01   2.2831420000E-01
  9.0516400000E-01   6.4347830000E-01   7.7168580000E-01
  4.0516400000E-01   8.5652170000E-01   2.7168580000E-01
  5.9483600000E-01   1.4347830000E-01   7.2831420000E-01
  1.6713210000E-01   5.5508480000E-01   2.3230480000E-01
  8.3286790000E-01   4.4491520000E-01   7.6769520000E-01
  3.3286790000E-01   5.5084820000E-02   2.6769520000E-01
  6.6713210000E-01   9.4491520000E-01   7.3230480000E-01
  8.1061480000E-01   5.0008880000E-01   2.6472310000E-01
  1.8938520000E-01   4.9991120000E-01   7.3527690000E-01
  6.8938520000E-01   8.8842330000E-05   2.3527690000E-01
  3.1061480000E-01   9.9991120000E-01   7.6472310000E-01
;
_tcod_database_code              20001937
_tcod_initial_cell_param_db_code 1513282
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/1513282.cif
_tcod_initial_coordinate_db_code 1513282
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/1513282.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    5.6761
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.668459
_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 2.7446080000E-02 4.7272590000E-01 2.3940080000E-01
C2 9.7255390000E-01 5.2727410000E-01 7.6059920000E-01
C3 4.7255390000E-01 9.7272590000E-01 2.6059920000E-01
C4 5.2744610000E-01 2.7274150000E-02 7.3940080000E-01
C5 6.2552070000E-01 4.0520480000E-01 2.5301940000E-01
C6 3.7447930000E-01 5.9479520000E-01 7.4698060000E-01
C7 8.7447930000E-01 9.0520480000E-01 2.4698060000E-01
C8 1.2552070000E-01 9.4795190000E-02 7.5301940000E-01
C9 7.3444560000E-01 2.8284390000E-01 3.2262420000E-01
C10 2.6555440000E-01 7.1715610000E-01 6.7737580000E-01
C11 7.6555440000E-01 7.8284390000E-01 1.7737580000E-01
C12 2.3444560000E-01 2.1715610000E-01 8.2262420000E-01
C13 9.1608460000E-01 2.5703730000E-01 1.8841140000E-01
C14 8.3915380000E-02 7.4296270000E-01 8.1158860000E-01
C15 5.8391540000E-01 7.5703730000E-01 3.1158860000E-01
C16 4.1608460000E-01 2.4296270000E-01 6.8841140000E-01
H1 5.1902270000E-01 4.0719930000E-01 7.6324510000E-02
H2 4.8097730000E-01 5.9280070000E-01 9.2367550000E-01
H3 9.8097730000E-01 9.0719930000E-01 4.2367550000E-01
H4 1.9022730000E-02 9.2800730000E-02 5.7632450000E-01
H5 5.2236590000E-01 4.3909550000E-01 3.6747060000E-01
H6 4.7763410000E-01 5.6090450000E-01 6.3252940000E-01
H7 9.7763410000E-01 9.3909550000E-01 1.3252940000E-01
H8 2.2365980000E-02 6.0904530000E-02 8.6747060000E-01
H9 5.9954060000E-01 2.1284310000E-01 2.8630040000E-01
H10 4.0045940000E-01 7.8715690000E-01 7.1369960000E-01
H11 9.0045940000E-01 7.1284310000E-01 2.1369960000E-01
H12 9.9540560000E-02 2.8715690000E-01 7.8630040000E-01
H13 8.1407340000E-01 2.8160350000E-01 5.0697370000E-01
H14 1.8592660000E-01 7.1839650000E-01 4.9302630000E-01
H15 6.8592660000E-01 7.8160350000E-01 9.9302630000E-01
H16 3.1407340000E-01 2.1839650000E-01 6.9737150000E-03
H17 1.8744840000E-02 1.7577660000E-01 2.4321100000E-01
H18 9.8125510000E-01 8.2422340000E-01 7.5678900000E-01
H19 4.8125510000E-01 6.7577660000E-01 2.5678900000E-01
H20 5.1874490000E-01 3.2422340000E-01 7.4321100000E-01
H21 8.4195310000E-01 2.5382060000E-01 3.5504430000E-03
H22 1.5804690000E-01 7.4617940000E-01 9.9644960000E-01
H23 6.5804690000E-01 7.5382060000E-01 4.9644960000E-01
H24 3.4195310000E-01 2.4617940000E-01 5.0355040000E-01
O1 9.4836030000E-02 3.5652170000E-01 2.2831420000E-01
O2 9.0516400000E-01 6.4347830000E-01 7.7168580000E-01
O3 4.0516400000E-01 8.5652170000E-01 2.7168580000E-01
O4 5.9483600000E-01 1.4347830000E-01 7.2831420000E-01
O5 1.6713210000E-01 5.5508480000E-01 2.3230480000E-01
O6 8.3286790000E-01 4.4491520000E-01 7.6769520000E-01
O7 3.3286790000E-01 5.5084820000E-02 2.6769520000E-01
O8 6.6713210000E-01 9.4491520000E-01 7.3230480000E-01
O9 8.1061480000E-01 5.0008880000E-01 2.6472310000E-01
O10 1.8938520000E-01 4.9991120000E-01 7.3527690000E-01
O11 6.8938520000E-01 8.8842330000E-05 2.3527690000E-01
O12 3.1061480000E-01 9.9991120000E-01 7.6472310000E-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
