#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001928.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_20001928
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                 110.227870755433
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.63466657224955
_cell_length_b                   4.472466
_cell_length_c                   10.6093332591005
_cell_volume                     384.445
_journal_article_reference       014106
_cod_data_source_file            'data_0123.poscar.cif'
_tcod_computation_log_file
;cod-2215003       6.1958022E+00 4.3547000E+00 2.7407300E+00 6.8862400E-01 3.4293540E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  8.6148640000E+00   0.0000000000E+00   5.8445280000E-01
  0.0000000000E+00   4.4724660000E+00   0.0000000000E+00
 -4.3336360000E+00   0.0000000000E+00   9.6838810000E+00
C   H   O  
 16  24  12
Direct
  3.2796180000E-01   9.0135720000E-01   3.3353820000E-01
  6.7203820000E-01   9.8642830000E-02   6.6646180000E-01
  6.7203820000E-01   4.0135720000E-01   1.6646180000E-01
  3.2796180000E-01   5.9864280000E-01   8.3353820000E-01
  1.9489620000E-01   8.2402060000E-01   2.0651840000E-01
  8.0510380000E-01   1.7597940000E-01   7.9348160000E-01
  8.0510380000E-01   3.2402060000E-01   2.9348160000E-01
  1.9489620000E-01   6.7597940000E-01   7.0651840000E-01
  2.0564510000E-01   5.3397280000E-01   1.3719630000E-01
  7.9435490000E-01   4.6602720000E-01   8.6280370000E-01
  7.9435490000E-01   3.3972790000E-02   3.6280370000E-01
  2.0564510000E-01   9.6602720000E-01   6.3719630000E-01
  2.4439190000E-01   8.1905720000E-01   8.1530790000E-02
  7.5560810000E-01   1.8094280000E-01   9.1846920000E-01
  7.5560810000E-01   3.1905720000E-01   4.1846920000E-01
  2.4439190000E-01   6.8094280000E-01   5.8153080000E-01
  1.5391490000E-01   9.1504220000E-01   9.9291990000E-01
  8.4608510000E-01   8.4957740000E-02   7.0801000000E-03
  8.4608510000E-01   4.1504220000E-01   5.0708010000E-01
  1.5391490000E-01   5.8495780000E-01   4.9291990000E-01
  3.7236840000E-01   8.6743780000E-01   9.7742610000E-02
  6.2763160000E-01   1.3256220000E-01   9.0225740000E-01
  6.2763160000E-01   3.6743780000E-01   4.0225740000E-01
  3.7236840000E-01   6.3256220000E-01   5.9774260000E-01
  9.7760060000E-01   7.8188140000E-01   2.2166440000E-01
  2.2399450000E-02   2.1811860000E-01   7.7833560000E-01
  2.2399450000E-02   2.8188140000E-01   2.7833560000E-01
  9.7760060000E-01   7.1811860000E-01   7.2166440000E-01
  3.9039510000E-01   1.7605510000E-01   4.8334050000E-01
  6.0960490000E-01   8.2394490000E-01   5.1665950000E-01
  6.0960490000E-01   6.7605510000E-01   1.6659490000E-02
  3.9039510000E-01   3.2394490000E-01   9.8334050000E-01
  3.0810300000E-01   3.9085020000E-01   1.8901590000E-01
  6.9189700000E-01   6.0914980000E-01   8.1098410000E-01
  6.9189700000E-01   8.9085020000E-01   3.1098410000E-01
  3.0810300000E-01   1.0914980000E-01   6.8901590000E-01
  8.9392760000E-02   4.2425170000E-01   8.5828560000E-02
  9.1060720000E-01   5.7574830000E-01   9.1417140000E-01
  9.1060720000E-01   9.2425170000E-01   4.1417140000E-01
  8.9392760000E-02   7.5748280000E-02   5.8582860000E-01
  2.9519210000E-01   1.3823900000E-01   3.9672270000E-01
  7.0480790000E-01   8.6176100000E-01   6.0327730000E-01
  7.0480790000E-01   6.3823900000E-01   1.0327740000E-01
  2.9519210000E-01   3.6176100000E-01   8.9672270000E-01
  4.6117620000E-01   7.6189150000E-01   3.7401580000E-01
  5.3882380000E-01   2.3810850000E-01   6.2598420000E-01
  5.3882380000E-01   2.6189150000E-01   1.2598420000E-01
  4.6117620000E-01   7.3810850000E-01   8.7401580000E-01
  3.5904660000E-02   9.4034850000E-01   1.9023050000E-01
  9.6409530000E-01   5.9651500000E-02   8.0976950000E-01
  9.6409530000E-01   4.4034850000E-01   3.0976950000E-01
  3.5904660000E-02   5.5965150000E-01   6.9023050000E-01
;
_tcod_database_code              20001928
_tcod_initial_cell_param_db_code 2215003
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2215003.cif
_tcod_initial_coordinate_db_code 2215003
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2215003.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    4.3547
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.429354
_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 3.2796180000E-01 9.0135720000E-01 3.3353820000E-01
C2 6.7203820000E-01 9.8642830000E-02 6.6646180000E-01
C3 6.7203820000E-01 4.0135720000E-01 1.6646180000E-01
C4 3.2796180000E-01 5.9864280000E-01 8.3353820000E-01
C5 1.9489620000E-01 8.2402060000E-01 2.0651840000E-01
C6 8.0510380000E-01 1.7597940000E-01 7.9348160000E-01
C7 8.0510380000E-01 3.2402060000E-01 2.9348160000E-01
C8 1.9489620000E-01 6.7597940000E-01 7.0651840000E-01
C9 2.0564510000E-01 5.3397280000E-01 1.3719630000E-01
C10 7.9435490000E-01 4.6602720000E-01 8.6280370000E-01
C11 7.9435490000E-01 3.3972790000E-02 3.6280370000E-01
C12 2.0564510000E-01 9.6602720000E-01 6.3719630000E-01
C13 2.4439190000E-01 8.1905720000E-01 8.1530790000E-02
C14 7.5560810000E-01 1.8094280000E-01 9.1846920000E-01
C15 7.5560810000E-01 3.1905720000E-01 4.1846920000E-01
C16 2.4439190000E-01 6.8094280000E-01 5.8153080000E-01
H1 1.5391490000E-01 9.1504220000E-01 9.9291990000E-01
H2 8.4608510000E-01 8.4957740000E-02 7.0801000000E-03
H3 8.4608510000E-01 4.1504220000E-01 5.0708010000E-01
H4 1.5391490000E-01 5.8495780000E-01 4.9291990000E-01
H5 3.7236840000E-01 8.6743780000E-01 9.7742610000E-02
H6 6.2763160000E-01 1.3256220000E-01 9.0225740000E-01
H7 6.2763160000E-01 3.6743780000E-01 4.0225740000E-01
H8 3.7236840000E-01 6.3256220000E-01 5.9774260000E-01
H9 9.7760060000E-01 7.8188140000E-01 2.2166440000E-01
H10 2.2399450000E-02 2.1811860000E-01 7.7833560000E-01
H11 2.2399450000E-02 2.8188140000E-01 2.7833560000E-01
H12 9.7760060000E-01 7.1811860000E-01 7.2166440000E-01
H13 3.9039510000E-01 1.7605510000E-01 4.8334050000E-01
H14 6.0960490000E-01 8.2394490000E-01 5.1665950000E-01
H15 6.0960490000E-01 6.7605510000E-01 1.6659490000E-02
H16 3.9039510000E-01 3.2394490000E-01 9.8334050000E-01
H17 3.0810300000E-01 3.9085020000E-01 1.8901590000E-01
H18 6.9189700000E-01 6.0914980000E-01 8.1098410000E-01
H19 6.9189700000E-01 8.9085020000E-01 3.1098410000E-01
H20 3.0810300000E-01 1.0914980000E-01 6.8901590000E-01
H21 8.9392760000E-02 4.2425170000E-01 8.5828560000E-02
H22 9.1060720000E-01 5.7574830000E-01 9.1417140000E-01
H23 9.1060720000E-01 9.2425170000E-01 4.1417140000E-01
H24 8.9392760000E-02 7.5748280000E-02 5.8582860000E-01
O1 2.9519210000E-01 1.3823900000E-01 3.9672270000E-01
O2 7.0480790000E-01 8.6176100000E-01 6.0327730000E-01
O3 7.0480790000E-01 6.3823900000E-01 1.0327740000E-01
O4 2.9519210000E-01 3.6176100000E-01 8.9672270000E-01
O5 4.6117620000E-01 7.6189150000E-01 3.7401580000E-01
O6 5.3882380000E-01 2.3810850000E-01 6.2598420000E-01
O7 5.3882380000E-01 2.6189150000E-01 1.2598420000E-01
O8 4.6117620000E-01 7.3810850000E-01 8.7401580000E-01
O9 3.5904660000E-02 9.4034850000E-01 1.9023050000E-01
O10 9.6409530000E-01 5.9651500000E-02 8.0976950000E-01
O11 9.6409530000E-01 4.4034850000E-01 3.0976950000E-01
O12 3.5904660000E-02 5.5965150000E-01 6.9023050000E-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
