#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001900.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_20001900
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                75.4708597687658
_cell_angle_beta                 91.8556619673617
_cell_angle_gamma                88.5771195708939
_cell_formula_units_Z            1
_cell_length_a                   6.7901819592027
_cell_length_b                   7.63553397537284
_cell_length_c                   8.04112514117329
_cell_volume                     403.127
_journal_article_reference       014106
_cod_data_source_file            'data_0095.poscar.cif'
_tcod_computation_log_file
;cod-1514880       6.5526630E+00 4.1304000E+00 2.8162000E+00 5.9180400E-01 3.4080040E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.7862380000E+00  -1.5947550000E-02  -2.3084740000E-01
  2.1435820000E-01   7.6299700000E+00   1.9745240000E-01
  1.0199640000E-02   1.8157630000E+00   7.8334280000E+00
C   H   O  
 20  20   8
Direct
  2.9856140000E-01   3.2622970000E-01   5.7460290000E-01
  7.0143860000E-01   6.7377030000E-01   4.2539710000E-01
  7.2623610000E-02   3.0341010000E-01   9.0027120000E-01
  9.2737640000E-01   6.9658990000E-01   9.9728810000E-02
  1.3921690000E-01   1.9055990000E-01   6.2889330000E-01
  8.6078310000E-01   8.0944010000E-01   3.7110670000E-01
  1.1243750000E-01   1.4282150000E-01   8.2462730000E-01
  8.8756250000E-01   8.5717850000E-01   1.7537270000E-01
  9.4709650000E-01   2.5042460000E-01   5.1315610000E-01
  5.2903470000E-02   7.4957540000E-01   4.8684390000E-01
  7.8440180000E-01   1.3574070000E-01   5.7808540000E-01
  2.1559820000E-01   8.6425930000E-01   4.2191460000E-01
  6.6110410000E-01   2.9754480000E-02   6.3818550000E-01
  3.3889590000E-01   9.7024550000E-01   3.6181450000E-01
  2.9111730000E-01   2.9991100000E-02   9.2126660000E-01
  7.0888270000E-01   9.7000890000E-01   7.8733450000E-02
  3.1388240000E-01   8.4794630000E-01   8.9613950000E-01
  6.8611760000E-01   1.5205370000E-01   1.0386050000E-01
  3.4676950000E-01   6.9627180000E-01   8.8264730000E-01
  6.5323050000E-01   3.0372820000E-01   1.1735270000E-01
  4.4449520000E-01   4.4796820000E-01   3.7861110000E-01
  5.5550480000E-01   5.5203180000E-01   6.2138890000E-01
  1.9314840000E-01   6.6346850000E-02   5.9885840000E-01
  8.0685160000E-01   9.3365310000E-01   4.0114160000E-01
  9.1300160000E-01   5.2596720000E-01   8.6193850000E-01
  8.6998360000E-02   4.7403280000E-01   1.3806150000E-01
  9.8075410000E-01   6.1889720000E-02   8.4660890000E-01
  1.9245920000E-02   9.3811030000E-01   1.5339110000E-01
  9.0710600000E-01   3.9067660000E-01   5.0681630000E-01
  9.2894020000E-02   6.0932340000E-01   4.9318370000E-01
  9.7749570000E-01   2.4249060000E-01   3.8226700000E-01
  2.2504260000E-02   7.5750940000E-01   6.1773300000E-01
  5.5784200000E-01   9.2854210000E-01   6.8622550000E-01
  4.4215800000E-01   7.1457860000E-02   3.1377450000E-01
  4.2265260000E-01   1.0631760000E-01   8.8084490000E-01
  5.7734740000E-01   8.9368240000E-01   1.1915510000E-01
  2.8152120000E-01   2.1149600000E-02   5.8151150000E-02
  7.1847880000E-01   9.7885040000E-01   9.4184890000E-01
  3.7073260000E-01   5.6145810000E-01   8.7188070000E-01
  6.2926740000E-01   4.3854190000E-01   1.2811930000E-01
  3.8160970000E-01   4.0352940000E-01   6.7558760000E-01
  6.1839030000E-01   5.9647060000E-01   3.2441240000E-01
  3.3988190000E-01   3.5445040000E-01   4.0955350000E-01
  6.6011810000E-01   6.4554960000E-01   5.9044650000E-01
  1.4331570000E-01   3.1206560000E-01   4.2221280000E-02
  8.5668430000E-01   6.8793440000E-01   9.5777870000E-01
  9.4787250000E-01   4.2773010000E-01   8.0245820000E-01
  5.2127490000E-02   5.7226990000E-01   1.9754180000E-01
;
_tcod_database_code              20001900
_tcod_initial_cell_param_db_code 1514880
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/1514880.cif
_tcod_initial_coordinate_db_code 1514880
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/1514880.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    4.1304
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.408004
_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 2.9856140000E-01 3.2622970000E-01 5.7460290000E-01
C2 7.0143860000E-01 6.7377030000E-01 4.2539710000E-01
C3 7.2623610000E-02 3.0341010000E-01 9.0027120000E-01
C4 9.2737640000E-01 6.9658990000E-01 9.9728810000E-02
C5 1.3921690000E-01 1.9055990000E-01 6.2889330000E-01
C6 8.6078310000E-01 8.0944010000E-01 3.7110670000E-01
C7 1.1243750000E-01 1.4282150000E-01 8.2462730000E-01
C8 8.8756250000E-01 8.5717850000E-01 1.7537270000E-01
C9 9.4709650000E-01 2.5042460000E-01 5.1315610000E-01
C10 5.2903470000E-02 7.4957540000E-01 4.8684390000E-01
C11 7.8440180000E-01 1.3574070000E-01 5.7808540000E-01
C12 2.1559820000E-01 8.6425930000E-01 4.2191460000E-01
C13 6.6110410000E-01 2.9754480000E-02 6.3818550000E-01
C14 3.3889590000E-01 9.7024550000E-01 3.6181450000E-01
C15 2.9111730000E-01 2.9991100000E-02 9.2126660000E-01
C16 7.0888270000E-01 9.7000890000E-01 7.8733450000E-02
C17 3.1388240000E-01 8.4794630000E-01 8.9613950000E-01
C18 6.8611760000E-01 1.5205370000E-01 1.0386050000E-01
C19 3.4676950000E-01 6.9627180000E-01 8.8264730000E-01
C20 6.5323050000E-01 3.0372820000E-01 1.1735270000E-01
H1 4.4449520000E-01 4.4796820000E-01 3.7861110000E-01
H2 5.5550480000E-01 5.5203180000E-01 6.2138890000E-01
H3 1.9314840000E-01 6.6346850000E-02 5.9885840000E-01
H4 8.0685160000E-01 9.3365310000E-01 4.0114160000E-01
H5 9.1300160000E-01 5.2596720000E-01 8.6193850000E-01
H6 8.6998360000E-02 4.7403280000E-01 1.3806150000E-01
H7 9.8075410000E-01 6.1889720000E-02 8.4660890000E-01
H8 1.9245920000E-02 9.3811030000E-01 1.5339110000E-01
H9 9.0710600000E-01 3.9067660000E-01 5.0681630000E-01
H10 9.2894020000E-02 6.0932340000E-01 4.9318370000E-01
H11 9.7749570000E-01 2.4249060000E-01 3.8226700000E-01
H12 2.2504260000E-02 7.5750940000E-01 6.1773300000E-01
H13 5.5784200000E-01 9.2854210000E-01 6.8622550000E-01
H14 4.4215800000E-01 7.1457860000E-02 3.1377450000E-01
H15 4.2265260000E-01 1.0631760000E-01 8.8084490000E-01
H16 5.7734740000E-01 8.9368240000E-01 1.1915510000E-01
H17 2.8152120000E-01 2.1149600000E-02 5.8151150000E-02
H18 7.1847880000E-01 9.7885040000E-01 9.4184890000E-01
H19 3.7073260000E-01 5.6145810000E-01 8.7188070000E-01
H20 6.2926740000E-01 4.3854190000E-01 1.2811930000E-01
O1 3.8160970000E-01 4.0352940000E-01 6.7558760000E-01
O2 6.1839030000E-01 5.9647060000E-01 3.2441240000E-01
O3 3.3988190000E-01 3.5445040000E-01 4.0955350000E-01
O4 6.6011810000E-01 6.4554960000E-01 5.9044650000E-01
O5 1.4331570000E-01 3.1206560000E-01 4.2221280000E-02
O6 8.5668430000E-01 6.8793440000E-01 9.5777870000E-01
O7 9.4787250000E-01 4.2773010000E-01 8.0245820000E-01
O8 5.2127490000E-02 5.7226990000E-01 1.9754180000E-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
