#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001915.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_20001915
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 H24 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                90
_cell_angle_beta                 107.663098021433
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.95761984549986
_cell_length_b                   10.43418
_cell_length_c                   8.0348928499863
_cell_volume                     396.040
_journal_article_reference       014106
_cod_data_source_file            'data_0110.poscar.cif'
_tcod_computation_log_file
;cod-1506736       6.4422913E+00 4.8239000E+00 2.7369800E+00 6.2618700E-01 3.3631670E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.9575750000E+00   0.0000000000E+00  -2.1086770000E-02
  0.0000000000E+00   1.0434180000E+01   0.0000000000E+00
 -2.4053560000E+00   0.0000000000E+00   7.6664050000E+00
C   H   O  
 20  24   8
Direct
  3.4226580000E-01   5.3908140000E-02   7.7316950000E-02
  6.5773420000E-01   5.5390810000E-01   9.2268300000E-01
  4.6713900000E-02   1.0042440000E-01   6.1267110000E-02
  9.5328610000E-01   6.0042440000E-01   9.3873290000E-01
  1.8723590000E-01   1.9179430000E-01   2.1264280000E-01
  8.1276410000E-01   6.9179430000E-01   7.8735720000E-01
  1.4712410000E-01   3.3355090000E-01   1.7989250000E-01
  8.5287590000E-01   8.3355090000E-01   8.2010750000E-01
  3.4696790000E-01   4.1452250000E-01   3.2465530000E-01
  6.5303210000E-01   9.1452250000E-01   6.7534470000E-01
  3.7937470000E-01   3.6812160000E-01   5.0834400000E-01
  6.2062530000E-01   8.6812160000E-01   4.9165600000E-01
  3.9969760000E-01   2.2251710000E-01   5.3711230000E-01
  6.0030240000E-01   7.2251710000E-01   4.6288770000E-01
  1.7390520000E-01   1.5298040000E-01   3.9109200000E-01
  8.2609480000E-01   6.5298040000E-01   6.0890800000E-01
  3.3108280000E-01   2.1071410000E-01   7.1045980000E-01
  6.6891720000E-01   7.1071410000E-01   2.8954020000E-01
  1.1367090000E-01   3.1614090000E-01   6.9296760000E-01
  8.8632910000E-01   8.1614090000E-01   3.0703240000E-01
  9.4960000000E-01   1.5012440000E-01   9.3806570000E-01
  5.0400050000E-02   6.5012440000E-01   6.1934330000E-02
  9.0344130000E-01   2.9320390000E-02   8.4746620000E-02
  9.6558670000E-02   5.2932040000E-01   9.1525340000E-01
  1.7660360000E-01   3.5745220000E-01   5.5329380000E-02
  8.2339640000E-01   8.5745220000E-01   9.4467060000E-01
  9.2492690000E-01   3.5368910000E-01   1.6838920000E-01
  7.5073110000E-02   8.5368910000E-01   8.3161080000E-01
  5.5969390000E-01   4.1263190000E-01   3.0931410000E-01
  4.4030610000E-01   9.1263190000E-01   6.9068590000E-01
  2.7885790000E-01   5.1476280000E-01   3.1128620000E-01
  7.2114210000E-01   1.4762830000E-02   6.8871380000E-01
  5.5473170000E-01   4.1569000000E-01   6.0236780000E-01
  4.4526830000E-01   9.1569000000E-01   3.9763220000E-01
  6.1045240000E-01   1.8794710000E-01   5.4412980000E-01
  3.8954760000E-01   6.8794710000E-01   4.5587020000E-01
  1.9535830000E-01   5.0082360000E-02   4.0911190000E-01
  8.0464170000E-01   5.5008240000E-01   5.9088810000E-01
  9.6039460000E-01   1.7633180000E-01   3.9533980000E-01
  3.9605440000E-02   6.7633180000E-01   6.0466020000E-01
  2.4394270000E-01   1.1799640000E-01   7.3085160000E-01
  7.5605730000E-01   6.1799640000E-01   2.6914840000E-01
  5.1339910000E-01   2.3265190000E-01   8.2395770000E-01
  4.8660090000E-01   7.3265190000E-01   1.7604230000E-01
  1.2460390000E-01   4.0132490000E-01   5.6524110000E-01
  8.7539610000E-01   9.0132490000E-01   4.3475890000E-01
  9.4124660000E-01   3.2820600000E-01   7.7308410000E-01
  5.8753390000E-02   8.2820600000E-01   2.2691590000E-01
  4.5193920000E-01   9.6845340000E-01   1.7338340000E-02
  5.4806080000E-01   4.6845340000E-01   9.8266170000E-01
  4.8348130000E-01   1.4396100000E-01   1.9874160000E-01
  5.1651870000E-01   6.4396100000E-01   8.0125840000E-01
;
_tcod_database_code              20001915
_tcod_initial_cell_param_db_code 1506736
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/1506736.cif
_tcod_initial_coordinate_db_code 1506736
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/1506736.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    4.8239
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.363167
_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 3.4226580000E-01 5.3908140000E-02 7.7316950000E-02
C2 6.5773420000E-01 5.5390810000E-01 9.2268300000E-01
C3 4.6713900000E-02 1.0042440000E-01 6.1267110000E-02
C4 9.5328610000E-01 6.0042440000E-01 9.3873290000E-01
C5 1.8723590000E-01 1.9179430000E-01 2.1264280000E-01
C6 8.1276410000E-01 6.9179430000E-01 7.8735720000E-01
C7 1.4712410000E-01 3.3355090000E-01 1.7989250000E-01
C8 8.5287590000E-01 8.3355090000E-01 8.2010750000E-01
C9 3.4696790000E-01 4.1452250000E-01 3.2465530000E-01
C10 6.5303210000E-01 9.1452250000E-01 6.7534470000E-01
C11 3.7937470000E-01 3.6812160000E-01 5.0834400000E-01
C12 6.2062530000E-01 8.6812160000E-01 4.9165600000E-01
C13 3.9969760000E-01 2.2251710000E-01 5.3711230000E-01
C14 6.0030240000E-01 7.2251710000E-01 4.6288770000E-01
C15 1.7390520000E-01 1.5298040000E-01 3.9109200000E-01
C16 8.2609480000E-01 6.5298040000E-01 6.0890800000E-01
C17 3.3108280000E-01 2.1071410000E-01 7.1045980000E-01
C18 6.6891720000E-01 7.1071410000E-01 2.8954020000E-01
C19 1.1367090000E-01 3.1614090000E-01 6.9296760000E-01
C20 8.8632910000E-01 8.1614090000E-01 3.0703240000E-01
H1 9.4960000000E-01 1.5012440000E-01 9.3806570000E-01
H2 5.0400050000E-02 6.5012440000E-01 6.1934330000E-02
H3 9.0344130000E-01 2.9320390000E-02 8.4746620000E-02
H4 9.6558670000E-02 5.2932040000E-01 9.1525340000E-01
H5 1.7660360000E-01 3.5745220000E-01 5.5329380000E-02
H6 8.2339640000E-01 8.5745220000E-01 9.4467060000E-01
H7 9.2492690000E-01 3.5368910000E-01 1.6838920000E-01
H8 7.5073110000E-02 8.5368910000E-01 8.3161080000E-01
H9 5.5969390000E-01 4.1263190000E-01 3.0931410000E-01
H10 4.4030610000E-01 9.1263190000E-01 6.9068590000E-01
H11 2.7885790000E-01 5.1476280000E-01 3.1128620000E-01
H12 7.2114210000E-01 1.4762830000E-02 6.8871380000E-01
H13 5.5473170000E-01 4.1569000000E-01 6.0236780000E-01
H14 4.4526830000E-01 9.1569000000E-01 3.9763220000E-01
H15 6.1045240000E-01 1.8794710000E-01 5.4412980000E-01
H16 3.8954760000E-01 6.8794710000E-01 4.5587020000E-01
H17 1.9535830000E-01 5.0082360000E-02 4.0911190000E-01
H18 8.0464170000E-01 5.5008240000E-01 5.9088810000E-01
H19 9.6039460000E-01 1.7633180000E-01 3.9533980000E-01
H20 3.9605440000E-02 6.7633180000E-01 6.0466020000E-01
H21 2.4394270000E-01 1.1799640000E-01 7.3085160000E-01
H22 7.5605730000E-01 6.1799640000E-01 2.6914840000E-01
H23 5.1339910000E-01 2.3265190000E-01 8.2395770000E-01
H24 4.8660090000E-01 7.3265190000E-01 1.7604230000E-01
O1 1.2460390000E-01 4.0132490000E-01 5.6524110000E-01
O2 8.7539610000E-01 9.0132490000E-01 4.3475890000E-01
O3 9.4124660000E-01 3.2820600000E-01 7.7308410000E-01
O4 5.8753390000E-02 8.2820600000E-01 2.2691590000E-01
O5 4.5193920000E-01 9.6845340000E-01 1.7338340000E-02
O6 5.4806080000E-01 4.6845340000E-01 9.8266170000E-01
O7 4.8348130000E-01 1.4396100000E-01 1.9874160000E-01
O8 5.1651870000E-01 6.4396100000E-01 8.0125840000E-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
