#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001819.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_20001819
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 O6'
_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                97.5456548561379
_cell_angle_beta                 81.7717400656862
_cell_angle_gamma                74.1408734543071
_cell_formula_units_Z            1
_cell_length_a                   5.06058291106095
_cell_length_b                   7.78224424072347
_cell_length_c                   10.117101847574
_cell_volume                     373.200
_journal_article_reference       014106
_cod_data_source_file            'data_0014.poscar.cif'
_tcod_computation_log_file
;cod-4511020       6.6433703E+00 3.3140000E+00 3.0351900E+00 4.1148900E-01 3.4466790E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.0584710000E+00  -3.2058360000E-02   1.4262820000E-01
  2.1899500000E+00   7.4483280000E+00  -5.3838130000E-01
  1.1602020000E+00  -1.0064100000E+00   9.9998410000E+00
C   H   O  
 20  20   6
Direct
  6.2662040000E-02   2.7002480000E-02   1.0130210000E-01
  9.3733800000E-01   9.7299760000E-01   8.9869790000E-01
  1.7172120000E-01   7.3482950000E-01   4.3391390000E-01
  8.2827880000E-01   2.6517050000E-01   5.6608610000E-01
  1.3375500000E-02   6.8696180000E-01   3.4022590000E-01
  9.8662450000E-01   3.1303820000E-01   6.5977410000E-01
  9.4920720000E-02   9.2148990000E-01   2.1558920000E-01
  9.0507930000E-01   7.8510160000E-02   7.8441080000E-01
  2.5908630000E-01   9.6223050000E-01   3.0839750000E-01
  7.4091370000E-01   3.7769510000E-02   6.9160250000E-01
  9.7466400000E-01   7.8059860000E-01   2.3277930000E-01
  2.5336000000E-02   2.1940140000E-01   7.6722070000E-01
  2.1853270000E-01   9.2550550000E-01   9.5002080000E-01
  7.8146730000E-01   7.4494490000E-02   4.9979170000E-02
  2.9977810000E-01   8.6989590000E-01   4.1616630000E-01
  7.0022190000E-01   1.3010410000E-01   5.8383370000E-01
  3.5290170000E-01   7.2870450000E-01   9.4871760000E-01
  6.4709830000E-01   2.7129550000E-01   5.1282400000E-02
  3.8539750000E-01   6.7498330000E-01   6.2900720000E-01
  6.1460250000E-01   3.2501670000E-01   3.7099280000E-01
  1.2562920000E-01   1.4882940000E-01   1.2429860000E-01
  8.7437080000E-01   8.5117060000E-01   8.7570140000E-01
  9.2087370000E-01   5.7906550000E-01   3.5400740000E-01
  7.9126320000E-02   4.2093450000E-01   6.4599260000E-01
  3.4935340000E-01   7.2269540000E-02   2.9869250000E-01
  6.5064660000E-01   9.2773050000E-01   7.0130750000E-01
  8.4714140000E-01   7.4439820000E-01   1.6298510000E-01
  1.5285860000E-01   2.5560180000E-01   8.3701490000E-01
  3.7013480000E-01   9.8954280000E-01   9.0884740000E-01
  6.2986520000E-01   1.0457250000E-02   9.1152580000E-02
  4.2221470000E-01   9.0639430000E-01   4.8770700000E-01
  5.7778530000E-01   9.3605730000E-02   5.1229300000E-01
  5.9229200000E-01   6.5118900000E-01   5.6825260000E-01
  4.0770800000E-01   3.4881100000E-01   4.3174740000E-01
  3.9325790000E-01   5.7623740000E-01   6.9611200000E-01
  6.0674210000E-01   4.2376260000E-01   3.0388800000E-01
  3.0972690000E-01   8.1269870000E-01   6.8711760000E-01
  6.9027310000E-01   1.8730130000E-01   3.1288240000E-01
  6.8143530000E-01   5.7093340000E-01   9.9840590000E-01
  3.1856470000E-01   4.2906660000E-01   1.5941230000E-03
  2.2960160000E-01   6.1110310000E-01   9.3620750000E-01
  7.7039840000E-01   3.8889690000E-01   6.3792510000E-02
  6.1241120000E-01   6.9584930000E-01   9.7439630000E-01
  3.8758880000E-01   3.0415070000E-01   2.5603710000E-02
  1.8681510000E-01   6.4616620000E-01   5.4382060000E-01
  8.1318490000E-01   3.5383380000E-01   4.5617940000E-01
;
_tcod_database_code              20001819
_tcod_initial_cell_param_db_code 4511020
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4511020.cif
_tcod_initial_coordinate_db_code 4511020
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4511020.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.314
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.446679
_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 6.2662040000E-02 2.7002480000E-02 1.0130210000E-01
C2 9.3733800000E-01 9.7299760000E-01 8.9869790000E-01
C3 1.7172120000E-01 7.3482950000E-01 4.3391390000E-01
C4 8.2827880000E-01 2.6517050000E-01 5.6608610000E-01
C5 1.3375500000E-02 6.8696180000E-01 3.4022590000E-01
C6 9.8662450000E-01 3.1303820000E-01 6.5977410000E-01
C7 9.4920720000E-02 9.2148990000E-01 2.1558920000E-01
C8 9.0507930000E-01 7.8510160000E-02 7.8441080000E-01
C9 2.5908630000E-01 9.6223050000E-01 3.0839750000E-01
C10 7.4091370000E-01 3.7769510000E-02 6.9160250000E-01
C11 9.7466400000E-01 7.8059860000E-01 2.3277930000E-01
C12 2.5336000000E-02 2.1940140000E-01 7.6722070000E-01
C13 2.1853270000E-01 9.2550550000E-01 9.5002080000E-01
C14 7.8146730000E-01 7.4494490000E-02 4.9979170000E-02
C15 2.9977810000E-01 8.6989590000E-01 4.1616630000E-01
C16 7.0022190000E-01 1.3010410000E-01 5.8383370000E-01
C17 3.5290170000E-01 7.2870450000E-01 9.4871760000E-01
C18 6.4709830000E-01 2.7129550000E-01 5.1282400000E-02
C19 3.8539750000E-01 6.7498330000E-01 6.2900720000E-01
C20 6.1460250000E-01 3.2501670000E-01 3.7099280000E-01
H1 1.2562920000E-01 1.4882940000E-01 1.2429860000E-01
H2 8.7437080000E-01 8.5117060000E-01 8.7570140000E-01
H3 9.2087370000E-01 5.7906550000E-01 3.5400740000E-01
H4 7.9126320000E-02 4.2093450000E-01 6.4599260000E-01
H5 3.4935340000E-01 7.2269540000E-02 2.9869250000E-01
H6 6.5064660000E-01 9.2773050000E-01 7.0130750000E-01
H7 8.4714140000E-01 7.4439820000E-01 1.6298510000E-01
H8 1.5285860000E-01 2.5560180000E-01 8.3701490000E-01
H9 3.7013480000E-01 9.8954280000E-01 9.0884740000E-01
H10 6.2986520000E-01 1.0457250000E-02 9.1152580000E-02
H11 4.2221470000E-01 9.0639430000E-01 4.8770700000E-01
H12 5.7778530000E-01 9.3605730000E-02 5.1229300000E-01
H13 5.9229200000E-01 6.5118900000E-01 5.6825260000E-01
H14 4.0770800000E-01 3.4881100000E-01 4.3174740000E-01
H15 3.9325790000E-01 5.7623740000E-01 6.9611200000E-01
H16 6.0674210000E-01 4.2376260000E-01 3.0388800000E-01
H17 3.0972690000E-01 8.1269870000E-01 6.8711760000E-01
H18 6.9027310000E-01 1.8730130000E-01 3.1288240000E-01
H19 6.8143530000E-01 5.7093340000E-01 9.9840590000E-01
H20 3.1856470000E-01 4.2906660000E-01 1.5941230000E-03
O1 2.2960160000E-01 6.1110310000E-01 9.3620750000E-01
O2 7.7039840000E-01 3.8889690000E-01 6.3792510000E-02
O3 6.1241120000E-01 6.9584930000E-01 9.7439630000E-01
O4 3.8758880000E-01 3.0415070000E-01 2.5603710000E-02
O5 1.8681510000E-01 6.4616620000E-01 5.4382060000E-01
O6 8.1318490000E-01 3.5383380000E-01 4.5617940000E-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
