#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001932.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_20001932
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                73.0215595073317
_cell_angle_beta                 79.0797755060133
_cell_angle_gamma                75.4869905649003
_cell_formula_units_Z            1
_cell_length_a                   5.62790350133932
_cell_length_b                   7.4772643428926
_cell_length_c                   9.99401225730992
_cell_volume                     386.314
_journal_article_reference       014106
_cod_data_source_file            'data_0127.poscar.cif'
_tcod_computation_log_file
;cod-2237305       6.6891421E+00 3.1319000E+00 3.0197000E+00 6.2318900E-01 3.6428890E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.6175930000E+00  -1.2436650000E-01   3.1698530000E-01
  2.0100420000E+00   7.1869220000E+00   4.6622460000E-01
  1.3947440000E+00   2.0176910000E+00   9.6883380000E+00
C   H   O  
 20  20   8
Direct
  5.8930290000E-01   6.3435190000E-01   3.4115540000E-01
  4.1069710000E-01   3.6564810000E-01   6.5884460000E-01
  4.1857540000E-01   6.1109410000E-01   2.6314090000E-01
  5.8142460000E-01   3.8890590000E-01   7.3685910000E-01
  4.5758650000E-01   4.3750590000E-01   2.2785860000E-01
  5.4241350000E-01   5.6249410000E-01   7.7214140000E-01
  6.6194720000E-01   2.9144740000E-01   2.6324090000E-01
  3.3805280000E-01   7.0855260000E-01   7.3675910000E-01
  8.3503760000E-01   3.1703630000E-01   3.3522330000E-01
  1.6496240000E-01   6.8296370000E-01   6.6477670000E-01
  7.9745010000E-01   4.8687200000E-01   3.7374210000E-01
  2.0254990000E-01   5.1312800000E-01   6.2625790000E-01
  5.4981760000E-01   8.0605880000E-01   3.9415060000E-01
  4.5018240000E-01   1.9394120000E-01   6.0584940000E-01
  2.0707790000E-01   7.7086460000E-01   2.1145560000E-01
  7.9292210000E-01   2.2913540000E-01   7.8854440000E-01
  8.7721610000E-01   8.1947470000E-01   7.2917440000E-02
  1.2278390000E-01   1.8052530000E-01   9.2708260000E-01
  7.8108460000E-01   7.4269810000E-01   9.7566010000E-01
  2.1891540000E-01   2.5730190000E-01   2.4339890000E-02
  6.9033370000E-01   9.1269420000E-01   5.1159370000E-01
  3.0966630000E-01   8.7305800000E-02   4.8840630000E-01
  3.2701680000E-01   4.1803710000E-01   1.7042740000E-01
  6.7298320000E-01   5.8196290000E-01   8.2957260000E-01
  6.8682730000E-01   1.6039070000E-01   2.3255260000E-01
  3.1317270000E-01   8.3960930000E-01   7.6744740000E-01
  9.9527590000E-01   2.0496920000E-01   3.6235380000E-01
  4.7241590000E-03   7.9503080000E-01   6.3764620000E-01
  9.3045660000E-01   5.0647850000E-01   4.2962820000E-01
  6.9543360000E-02   4.9352150000E-01   5.7037180000E-01
  6.5704160000E-02   8.0437720000E-01   2.9628700000E-01
  9.3429580000E-01   1.9562280000E-01   7.0371300000E-01
  2.7361050000E-01   9.0016570000E-01   1.5331830000E-01
  7.2638950000E-01   9.9834260000E-02   8.4668170000E-01
  5.8672750000E-01   8.0895430000E-01   9.6757030000E-01
  4.1327250000E-01   1.9104570000E-01   3.2429710000E-02
  8.0697960000E-01   5.8758930000E-01   1.1717970000E-02
  1.9302040000E-01   4.1241070000E-01   9.8828200000E-01
  8.8630110000E-01   7.7829640000E-01   8.7134050000E-01
  1.1369890000E-01   2.2170360000E-01   1.2865950000E-01
  3.6030850000E-01   9.3612890000E-01   3.8384810000E-01
  6.3969150000E-01   6.3871130000E-02   6.1615190000E-01
  7.3620130000E-01   8.0803240000E-01   4.6094540000E-01
  2.6379870000E-01   1.9196760000E-01   5.3905460000E-01
  9.5555900000E-02   7.1008320000E-01   1.1379770000E-01
  9.0444410000E-01   2.8991680000E-01   8.8620230000E-01
  7.7323290000E-01   9.6507510000E-01   1.1127980000E-01
  2.2676710000E-01   3.4924910000E-02   8.8872020000E-01
;
_tcod_database_code              20001932
_tcod_initial_cell_param_db_code 2237305
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2237305.cif
_tcod_initial_coordinate_db_code 2237305
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2237305.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.1319
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.642889
_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 5.8930290000E-01 6.3435190000E-01 3.4115540000E-01
C2 4.1069710000E-01 3.6564810000E-01 6.5884460000E-01
C3 4.1857540000E-01 6.1109410000E-01 2.6314090000E-01
C4 5.8142460000E-01 3.8890590000E-01 7.3685910000E-01
C5 4.5758650000E-01 4.3750590000E-01 2.2785860000E-01
C6 5.4241350000E-01 5.6249410000E-01 7.7214140000E-01
C7 6.6194720000E-01 2.9144740000E-01 2.6324090000E-01
C8 3.3805280000E-01 7.0855260000E-01 7.3675910000E-01
C9 8.3503760000E-01 3.1703630000E-01 3.3522330000E-01
C10 1.6496240000E-01 6.8296370000E-01 6.6477670000E-01
C11 7.9745010000E-01 4.8687200000E-01 3.7374210000E-01
C12 2.0254990000E-01 5.1312800000E-01 6.2625790000E-01
C13 5.4981760000E-01 8.0605880000E-01 3.9415060000E-01
C14 4.5018240000E-01 1.9394120000E-01 6.0584940000E-01
C15 2.0707790000E-01 7.7086460000E-01 2.1145560000E-01
C16 7.9292210000E-01 2.2913540000E-01 7.8854440000E-01
C17 8.7721610000E-01 8.1947470000E-01 7.2917440000E-02
C18 1.2278390000E-01 1.8052530000E-01 9.2708260000E-01
C19 7.8108460000E-01 7.4269810000E-01 9.7566010000E-01
C20 2.1891540000E-01 2.5730190000E-01 2.4339890000E-02
H1 6.9033370000E-01 9.1269420000E-01 5.1159370000E-01
H2 3.0966630000E-01 8.7305800000E-02 4.8840630000E-01
H3 3.2701680000E-01 4.1803710000E-01 1.7042740000E-01
H4 6.7298320000E-01 5.8196290000E-01 8.2957260000E-01
H5 6.8682730000E-01 1.6039070000E-01 2.3255260000E-01
H6 3.1317270000E-01 8.3960930000E-01 7.6744740000E-01
H7 9.9527590000E-01 2.0496920000E-01 3.6235380000E-01
H8 4.7241590000E-03 7.9503080000E-01 6.3764620000E-01
H9 9.3045660000E-01 5.0647850000E-01 4.2962820000E-01
H10 6.9543360000E-02 4.9352150000E-01 5.7037180000E-01
H11 6.5704160000E-02 8.0437720000E-01 2.9628700000E-01
H12 9.3429580000E-01 1.9562280000E-01 7.0371300000E-01
H13 2.7361050000E-01 9.0016570000E-01 1.5331830000E-01
H14 7.2638950000E-01 9.9834260000E-02 8.4668170000E-01
H15 5.8672750000E-01 8.0895430000E-01 9.6757030000E-01
H16 4.1327250000E-01 1.9104570000E-01 3.2429710000E-02
H17 8.0697960000E-01 5.8758930000E-01 1.1717970000E-02
H18 1.9302040000E-01 4.1241070000E-01 9.8828200000E-01
H19 8.8630110000E-01 7.7829640000E-01 8.7134050000E-01
H20 1.1369890000E-01 2.2170360000E-01 1.2865950000E-01
O1 3.6030850000E-01 9.3612890000E-01 3.8384810000E-01
O2 6.3969150000E-01 6.3871130000E-02 6.1615190000E-01
O3 7.3620130000E-01 8.0803240000E-01 4.6094540000E-01
O4 2.6379870000E-01 1.9196760000E-01 5.3905460000E-01
O5 9.5555900000E-02 7.1008320000E-01 1.1379770000E-01
O6 9.0444410000E-01 2.8991680000E-01 8.8620230000E-01
O7 7.7323290000E-01 9.6507510000E-01 1.1127980000E-01
O8 2.2676710000E-01 3.4924910000E-02 8.8872020000E-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
