#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001876.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_20001876
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                105.14991145452
_cell_angle_beta                 108.783435764703
_cell_angle_gamma                85.1024541187841
_cell_formula_units_Z            1
_cell_length_a                   5.44236295883801
_cell_length_b                   7.44307205730477
_cell_length_c                   10.412269558756
_cell_volume                     385.438
_journal_article_reference       014106
_cod_data_source_file            'data_0071.poscar.cif'
_tcod_computation_log_file
;cod-2006811       6.7011838E+00 2.5978000E+00 3.0858200E+00 2.1416800E+00 5.2275000E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.4277590000E+00   3.9184660000E-01  -7.2132210000E-02
  1.0464690000E-01   7.4353850000E+00   3.2159070000E-01
 -3.0125850000E+00  -3.0914360000E+00   9.4753740000E+00
C   H   O  
 20  20   8
Direct
  2.1889510000E-01   6.3842740000E-01   2.0475400000E-01
  7.8110490000E-01   3.6157260000E-01   7.9524600000E-01
  4.3082870000E-01   7.0647510000E-01   1.5942410000E-01
  5.6917130000E-01   2.9352490000E-01   8.4057590000E-01
  6.3169240000E-01   8.0070050000E-01   2.9465950000E-01
  3.6830760000E-01   1.9929950000E-01   7.0534050000E-01
  5.6904390000E-01   7.6824050000E-01   4.1214100000E-01
  4.3095610000E-01   2.3175950000E-01   5.8785900000E-01
  7.0221250000E-01   8.3350720000E-01   5.5497750000E-01
  2.9778750000E-01   1.6649280000E-01   4.4502250000E-01
  5.9192670000E-01   8.0173620000E-01   6.4983300000E-01
  4.0807330000E-01   1.9826380000E-01   3.5016700000E-01
  3.5631400000E-01   7.0376780000E-01   6.0275400000E-01
  6.4368600000E-01   2.9623220000E-01   3.9724600000E-01
  2.2361490000E-01   6.4063430000E-01   4.6023690000E-01
  7.7638510000E-01   3.5936570000E-01   5.3976310000E-01
  3.3110030000E-01   6.7541180000E-01   3.6436170000E-01
  6.6889970000E-01   3.2458820000E-01   6.3563830000E-01
  1.3890930000E-01   4.3721960000E-01   1.3774810000E-01
  8.6109070000E-01   5.6278040000E-01   8.6225190000E-01
  8.8330330000E-01   2.5870340000E-01   1.2583570000E-01
  1.1669670000E-01   7.4129660000E-01   8.7416430000E-01
  8.0055120000E-01   9.3196390000E-01   1.3825490000E-02
  1.9944880000E-01   6.8036070000E-02   9.8617450000E-01
  8.1227700000E-01   9.9185560000E-01   1.7079730000E-01
  1.8772300000E-01   8.1444130000E-03   8.2920270000E-01
  4.2800690000E-02   7.2148650000E-01   1.8073670000E-01
  9.5719930000E-01   2.7851350000E-01   8.1926330000E-01
  5.2377930000E-01   5.9126900000E-01   1.0258720000E-01
  4.7622070000E-01   4.0873100000E-01   8.9741280000E-01
  3.5925720000E-01   8.0372440000E-01   9.3192320000E-02
  6.4074280000E-01   1.9627560000E-01   9.0680770000E-01
  8.7973500000E-01   9.1156040000E-01   5.8743490000E-01
  1.2026500000E-01   8.8439570000E-02   4.1256510000E-01
  6.8450730000E-01   8.5570420000E-01   7.6082800000E-01
  3.1549270000E-01   1.4429580000E-01   2.3917200000E-01
  2.7516330000E-01   6.7978250000E-01   6.7926490000E-01
  7.2483670000E-01   3.2021750000E-01   3.2073510000E-01
  4.0525810000E-02   5.6855940000E-01   4.2511820000E-01
  9.5947420000E-01   4.3144060000E-01   5.7488180000E-01
  8.1589320000E-01   8.9649750000E-01   3.0358100000E-01
  1.8410680000E-01   1.0350250000E-01   6.9641900000E-01
  2.5752640000E-01   3.2238110000E-01   7.0062940000E-02
  7.4247360000E-01   6.7761890000E-01   9.2993710000E-01
  9.2396000000E-01   3.9716250000E-01   1.6203750000E-01
  7.6039970000E-02   6.0283750000E-01   8.3796250000E-01
  8.3023560000E-01   4.0836170000E-02   9.4289090000E-02
  1.6976440000E-01   9.5916380000E-01   9.0571090000E-01
;
_tcod_database_code              20001876
_tcod_initial_cell_param_db_code 2006811
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2006811.cif
_tcod_initial_coordinate_db_code 2006811
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2006811.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.5978
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         5.2275
_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 2.1889510000E-01 6.3842740000E-01 2.0475400000E-01
C2 7.8110490000E-01 3.6157260000E-01 7.9524600000E-01
C3 4.3082870000E-01 7.0647510000E-01 1.5942410000E-01
C4 5.6917130000E-01 2.9352490000E-01 8.4057590000E-01
C5 6.3169240000E-01 8.0070050000E-01 2.9465950000E-01
C6 3.6830760000E-01 1.9929950000E-01 7.0534050000E-01
C7 5.6904390000E-01 7.6824050000E-01 4.1214100000E-01
C8 4.3095610000E-01 2.3175950000E-01 5.8785900000E-01
C9 7.0221250000E-01 8.3350720000E-01 5.5497750000E-01
C10 2.9778750000E-01 1.6649280000E-01 4.4502250000E-01
C11 5.9192670000E-01 8.0173620000E-01 6.4983300000E-01
C12 4.0807330000E-01 1.9826380000E-01 3.5016700000E-01
C13 3.5631400000E-01 7.0376780000E-01 6.0275400000E-01
C14 6.4368600000E-01 2.9623220000E-01 3.9724600000E-01
C15 2.2361490000E-01 6.4063430000E-01 4.6023690000E-01
C16 7.7638510000E-01 3.5936570000E-01 5.3976310000E-01
C17 3.3110030000E-01 6.7541180000E-01 3.6436170000E-01
C18 6.6889970000E-01 3.2458820000E-01 6.3563830000E-01
C19 1.3890930000E-01 4.3721960000E-01 1.3774810000E-01
C20 8.6109070000E-01 5.6278040000E-01 8.6225190000E-01
H1 8.8330330000E-01 2.5870340000E-01 1.2583570000E-01
H2 1.1669670000E-01 7.4129660000E-01 8.7416430000E-01
H3 8.0055120000E-01 9.3196390000E-01 1.3825490000E-02
H4 1.9944880000E-01 6.8036070000E-02 9.8617450000E-01
H5 8.1227700000E-01 9.9185560000E-01 1.7079730000E-01
H6 1.8772300000E-01 8.1444130000E-03 8.2920270000E-01
H7 4.2800690000E-02 7.2148650000E-01 1.8073670000E-01
H8 9.5719930000E-01 2.7851350000E-01 8.1926330000E-01
H9 5.2377930000E-01 5.9126900000E-01 1.0258720000E-01
H10 4.7622070000E-01 4.0873100000E-01 8.9741280000E-01
H11 3.5925720000E-01 8.0372440000E-01 9.3192320000E-02
H12 6.4074280000E-01 1.9627560000E-01 9.0680770000E-01
H13 8.7973500000E-01 9.1156040000E-01 5.8743490000E-01
H14 1.2026500000E-01 8.8439570000E-02 4.1256510000E-01
H15 6.8450730000E-01 8.5570420000E-01 7.6082800000E-01
H16 3.1549270000E-01 1.4429580000E-01 2.3917200000E-01
H17 2.7516330000E-01 6.7978250000E-01 6.7926490000E-01
H18 7.2483670000E-01 3.2021750000E-01 3.2073510000E-01
H19 4.0525810000E-02 5.6855940000E-01 4.2511820000E-01
H20 9.5947420000E-01 4.3144060000E-01 5.7488180000E-01
O1 8.1589320000E-01 8.9649750000E-01 3.0358100000E-01
O2 1.8410680000E-01 1.0350250000E-01 6.9641900000E-01
O3 2.5752640000E-01 3.2238110000E-01 7.0062940000E-02
O4 7.4247360000E-01 6.7761890000E-01 9.2993710000E-01
O5 9.2396000000E-01 3.9716250000E-01 1.6203750000E-01
O6 7.6039970000E-02 6.0283750000E-01 8.3796250000E-01
O7 8.3023560000E-01 4.0836170000E-02 9.4289090000E-02
O8 1.6976440000E-01 9.5916380000E-01 9.0571090000E-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
