#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001927.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_20001927
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            'C20 H20 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                98.7812858417788
_cell_angle_beta                 114.40640635888
_cell_angle_gamma                91.7244691605355
_cell_formula_units_Z            1
_cell_length_a                   6.5570736293863
_cell_length_b                   7.81524786955413
_cell_length_c                   8.19731222971347
_cell_volume                     376.018
_journal_article_reference       014106
_cod_data_source_file            'data_0122.poscar.cif'
_tcod_computation_log_file
;cod-2205162       6.6075796E+00 1.4360000E+00 3.5605700E+00 8.6287900E-01 4.4234490E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.5547350000E+00   7.4447680000E-02  -1.5849670000E-01
 -3.2127860000E-01   7.8078600000E+00   1.1046060000E-01
 -3.1925000000E+00  -1.4886930000E+00   7.4018690000E+00
C   H   O  
 20  20   8
Direct
  4.8745690000E-02   7.5494240000E-02   1.8193080000E-01
  9.5125430000E-01   9.2450580000E-01   8.1806920000E-01
  6.4652670000E-02   1.7863950000E-01   6.2389590000E-02
  9.3534730000E-01   8.2136050000E-01   9.3761040000E-01
  4.4568380000E-01   9.2131820000E-01   8.1957220000E-01
  5.5431620000E-01   7.8681840000E-02   1.8042780000E-01
  9.8262330000E-01   8.9439390000E-01   1.1810590000E-01
  1.7376740000E-02   1.0560610000E-01   8.8189410000E-01
  9.5161330000E-01   7.8312300000E-01   2.3560090000E-01
  4.8386710000E-02   2.1687700000E-01   7.6439910000E-01
  6.0428630000E-01   3.7849860000E-01   8.0760730000E-01
  3.9571370000E-01   6.2150140000E-01   1.9239270000E-01
  1.4164940000E-01   3.2998460000E-01   4.1693040000E-01
  8.5835060000E-01   6.7001540000E-01   5.8306960000E-01
  5.1669880000E-01   1.0263670000E-01   8.7739280000E-01
  4.8330120000E-01   8.9736330000E-01   1.2260720000E-01
  5.7117420000E-01   1.7872010000E-01   5.7570540000E-02
  4.2882580000E-01   8.2127990000E-01   9.4242950000E-01
  3.8663390000E-01   8.3709130000E-01   6.3087150000E-01
  6.1336610000E-01   1.6290870000E-01   3.6912850000E-01
  1.1588460000E-01   3.1673990000E-01   1.0532410000E-01
  8.8411540000E-01   6.8326010000E-01   8.9467590000E-01
  9.7668830000E-01   8.4878020000E-01   3.7174580000E-01
  2.3311700000E-02   1.5121980000E-01   6.2825420000E-01
  6.1198410000E-01   4.1840200000E-01   6.8923470000E-01
  3.8801590000E-01   5.8159800000E-01   3.1076530000E-01
  7.6837420000E-01   4.0322930000E-01   9.2327920000E-01
  2.3162580000E-01   5.9677070000E-01   7.6720770000E-02
  4.7873010000E-01   4.4316510000E-01   8.4190370000E-01
  5.2126990000E-01   5.5683490000E-01   1.5809630000E-01
  1.6095890000E-01   3.5796990000E-01   5.5603600000E-01
  8.3904110000E-01   6.4203010000E-01   4.4396400000E-01
  3.1964220000E-03   3.9453580000E-01   3.3083260000E-01
  9.9680360000E-01   6.0546420000E-01   6.6916740000E-01
  2.9738270000E-01   3.7037510000E-01   4.1014340000E-01
  7.0261730000E-01   6.2962490000E-01   5.8985660000E-01
  6.2764110000E-01   3.1568660000E-01   1.0739790000E-01
  3.7235890000E-01   6.8431340000E-01   8.9260210000E-01
  3.8554560000E-01   9.2264070000E-01   5.3578440000E-01
  6.1445440000E-01   7.7359330000E-02   4.6421560000E-01
  9.1628690000E-02   1.3954140000E-01   3.5943280000E-01
  9.0837130000E-01   8.6045860000E-01   6.4056720000E-01
  8.9548220000E-01   6.2394480000E-01   1.8665690000E-01
  1.0451780000E-01   3.7605520000E-01   8.1334310000E-01
  5.3371610000E-01   1.9086320000E-01   7.5061740000E-01
  4.6628390000E-01   8.0913680000E-01   2.4938260000E-01
  3.4115390000E-01   6.7759770000E-01   5.7831480000E-01
  6.5884610000E-01   3.2240230000E-01   4.2168520000E-01
;
_tcod_database_code              20001927
_tcod_initial_cell_param_db_code 2205162
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2205162.cif
_tcod_initial_coordinate_db_code 2205162
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2205162.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    1.436
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.423449
_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 4.8745690000E-02 7.5494240000E-02 1.8193080000E-01
C2 9.5125430000E-01 9.2450580000E-01 8.1806920000E-01
C3 6.4652670000E-02 1.7863950000E-01 6.2389590000E-02
C4 9.3534730000E-01 8.2136050000E-01 9.3761040000E-01
C5 4.4568380000E-01 9.2131820000E-01 8.1957220000E-01
C6 5.5431620000E-01 7.8681840000E-02 1.8042780000E-01
C7 9.8262330000E-01 8.9439390000E-01 1.1810590000E-01
C8 1.7376740000E-02 1.0560610000E-01 8.8189410000E-01
C9 9.5161330000E-01 7.8312300000E-01 2.3560090000E-01
C10 4.8386710000E-02 2.1687700000E-01 7.6439910000E-01
C11 6.0428630000E-01 3.7849860000E-01 8.0760730000E-01
C12 3.9571370000E-01 6.2150140000E-01 1.9239270000E-01
C13 1.4164940000E-01 3.2998460000E-01 4.1693040000E-01
C14 8.5835060000E-01 6.7001540000E-01 5.8306960000E-01
C15 5.1669880000E-01 1.0263670000E-01 8.7739280000E-01
C16 4.8330120000E-01 8.9736330000E-01 1.2260720000E-01
C17 5.7117420000E-01 1.7872010000E-01 5.7570540000E-02
C18 4.2882580000E-01 8.2127990000E-01 9.4242950000E-01
C19 3.8663390000E-01 8.3709130000E-01 6.3087150000E-01
C20 6.1336610000E-01 1.6290870000E-01 3.6912850000E-01
H1 1.1588460000E-01 3.1673990000E-01 1.0532410000E-01
H2 8.8411540000E-01 6.8326010000E-01 8.9467590000E-01
H3 9.7668830000E-01 8.4878020000E-01 3.7174580000E-01
H4 2.3311700000E-02 1.5121980000E-01 6.2825420000E-01
H5 6.1198410000E-01 4.1840200000E-01 6.8923470000E-01
H6 3.8801590000E-01 5.8159800000E-01 3.1076530000E-01
H7 7.6837420000E-01 4.0322930000E-01 9.2327920000E-01
H8 2.3162580000E-01 5.9677070000E-01 7.6720770000E-02
H9 4.7873010000E-01 4.4316510000E-01 8.4190370000E-01
H10 5.2126990000E-01 5.5683490000E-01 1.5809630000E-01
H11 1.6095890000E-01 3.5796990000E-01 5.5603600000E-01
H12 8.3904110000E-01 6.4203010000E-01 4.4396400000E-01
H13 3.1964220000E-03 3.9453580000E-01 3.3083260000E-01
H14 9.9680360000E-01 6.0546420000E-01 6.6916740000E-01
H15 2.9738270000E-01 3.7037510000E-01 4.1014340000E-01
H16 7.0261730000E-01 6.2962490000E-01 5.8985660000E-01
H17 6.2764110000E-01 3.1568660000E-01 1.0739790000E-01
H18 3.7235890000E-01 6.8431340000E-01 8.9260210000E-01
H19 3.8554560000E-01 9.2264070000E-01 5.3578440000E-01
H20 6.1445440000E-01 7.7359330000E-02 4.6421560000E-01
O1 9.1628690000E-02 1.3954140000E-01 3.5943280000E-01
O2 9.0837130000E-01 8.6045860000E-01 6.4056720000E-01
O3 8.9548220000E-01 6.2394480000E-01 1.8665690000E-01
O4 1.0451780000E-01 3.7605520000E-01 8.1334310000E-01
O5 5.3371610000E-01 1.9086320000E-01 7.5061740000E-01
O6 4.6628390000E-01 8.0913680000E-01 2.4938260000E-01
O7 3.4115390000E-01 6.7759770000E-01 5.7831480000E-01
O8 6.5884610000E-01 3.2240230000E-01 4.2168520000E-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
