#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001916.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_20001916
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            'C18 H28 O12'
_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                 98.9228225934534
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.58052921735444
_cell_length_b                   4.863726
_cell_length_c                   10.0238502938431
_cell_volume                     413.266
_journal_article_reference       014106
_cod_data_source_file            'data_0111.poscar.cif'
_tcod_computation_log_file
;cod-1505220       6.1669404E+00 4.1204000E+00 2.7637400E+00 1.0266900E+00 3.7904300E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  8.5805270000E+00   0.0000000000E+00   6.1686420000E-03
  0.0000000000E+00   4.8637260000E+00   0.0000000000E+00
 -1.5618570000E+00   0.0000000000E+00   9.9014230000E+00
C   H   O  
 18  28  12
Direct
  6.8947080000E-01   7.3504100000E-02   3.7024460000E-02
  3.1052920000E-01   5.7350410000E-01   9.6297550000E-01
  9.5864730000E-01   1.9214770000E-01   1.3306550000E-01
  4.1352690000E-02   6.9214770000E-01   8.6693450000E-01
  9.6525810000E-01   9.0452140000E-01   1.8583340000E-01
  3.4741940000E-02   4.0452140000E-01   8.1416660000E-01
  8.2167430000E-01   8.4115730000E-01   2.5287050000E-01
  1.7832570000E-01   3.4115730000E-01   7.4712950000E-01
  8.1420210000E-01   1.3267100000E-02   3.8009450000E-01
  1.8579790000E-01   5.1326710000E-01   6.1990550000E-01
  6.4102660000E-01   9.9510070000E-01   3.9687970000E-01
  3.5897340000E-01   4.9510070000E-01   6.0312030000E-01
  5.5640360000E-01   5.4827170000E-02   2.5227020000E-01
  4.4359640000E-01   5.5482720000E-01   7.4772980000E-01
  6.6333860000E-01   9.0687570000E-01   1.6002960000E-01
  3.3666140000E-01   4.0687570000E-01   8.3997040000E-01
  3.8389860000E-01   9.6358490000E-01   2.2727690000E-01
  6.1610140000E-01   4.6358490000E-01   7.7272310000E-01
  8.4168020000E-01   2.2874280000E-01   3.6232060000E-01
  1.5831980000E-01   7.2874280000E-01   6.3767940000E-01
  6.0925920000E-01   1.3635260000E-01   4.7282790000E-01
  3.9074080000E-01   6.3635260000E-01   5.2717210000E-01
  6.1004710000E-01   7.1309270000E-01   1.2286300000E-01
  3.8995290000E-01   2.1309270000E-01   8.7713700000E-01
  3.3138300000E-01   1.8084680000E-02   1.2437070000E-01
  6.6861700000E-01   5.1808470000E-01   8.7562930000E-01
  3.7099080000E-01   7.4285240000E-01   2.4168030000E-01
  6.2900920000E-01   2.4285240000E-01   7.5831970000E-01
  2.2110100000E-01   2.3248580000E-01   2.6834570000E-01
  7.7889900000E-01   7.3248580000E-01   7.3165430000E-01
  9.9506980000E-01   7.5486630000E-02   5.2011740000E-01
  4.9301850000E-03   5.7548660000E-01   4.7988260000E-01
  6.4531730000E-01   6.7509000000E-01   5.2462630000E-01
  3.5468270000E-01   1.7509000000E-01   4.7537370000E-01
  5.6609080000E-01   4.5447930000E-01   3.0920050000E-01
  4.3390920000E-01   9.5447930000E-01   6.9079950000E-01
  7.2142680000E-01   9.4352300000E-01   9.5739990000E-01
  2.7857320000E-01   4.4352300000E-01   4.2600080000E-02
  5.8741320000E-01   1.9589870000E-01   9.9817380000E-01
  4.1258680000E-01   6.9589870000E-01   1.8261500000E-03
  7.4311340000E-02   8.7269770000E-01   2.5547670000E-01
  9.2568860000E-01   3.7269770000E-01   7.4452330000E-01
  9.6736460000E-01   7.6666000000E-01   1.0068200000E-01
  3.2635420000E-02   2.6666000000E-01   8.9931800000E-01
  8.2421710000E-01   6.2411600000E-01   2.8055720000E-01
  1.7578290000E-01   1.2411600000E-01   7.1944280000E-01
  5.6017650000E-01   3.4626990000E-01   2.2501010000E-01
  4.3982350000E-01   8.4626990000E-01   7.7498990000E-01
  2.9758610000E-01   1.0566540000E-01   3.2033600000E-01
  7.0241390000E-01   6.0566540000E-01   6.7966400000E-01
  8.1879370000E-01   2.8210480000E-01   6.6523210000E-02
  1.8120630000E-01   7.8210480000E-01   9.3347680000E-01
  7.1555870000E-02   3.5429020000E-01   1.4690940000E-01
  9.2844410000E-01   8.5429020000E-01   8.5309060000E-01
  9.2161850000E-01   9.1983600000E-01   4.9746290000E-01
  7.8381490000E-02   4.1983600000E-01   5.0253710000E-01
  6.0046940000E-01   7.1628550000E-01   4.2867060000E-01
  3.9953060000E-01   2.1628550000E-01   5.7132940000E-01
;
_tcod_database_code              20001916
_tcod_initial_cell_param_db_code 1505220
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/1505220.cif
_tcod_initial_coordinate_db_code 1505220
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/1505220.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    4.1204
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.79043
_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 6.8947080000E-01 7.3504100000E-02 3.7024460000E-02
C2 3.1052920000E-01 5.7350410000E-01 9.6297550000E-01
C3 9.5864730000E-01 1.9214770000E-01 1.3306550000E-01
C4 4.1352690000E-02 6.9214770000E-01 8.6693450000E-01
C5 9.6525810000E-01 9.0452140000E-01 1.8583340000E-01
C6 3.4741940000E-02 4.0452140000E-01 8.1416660000E-01
C7 8.2167430000E-01 8.4115730000E-01 2.5287050000E-01
C8 1.7832570000E-01 3.4115730000E-01 7.4712950000E-01
C9 8.1420210000E-01 1.3267100000E-02 3.8009450000E-01
C10 1.8579790000E-01 5.1326710000E-01 6.1990550000E-01
C11 6.4102660000E-01 9.9510070000E-01 3.9687970000E-01
C12 3.5897340000E-01 4.9510070000E-01 6.0312030000E-01
C13 5.5640360000E-01 5.4827170000E-02 2.5227020000E-01
C14 4.4359640000E-01 5.5482720000E-01 7.4772980000E-01
C15 6.6333860000E-01 9.0687570000E-01 1.6002960000E-01
C16 3.3666140000E-01 4.0687570000E-01 8.3997040000E-01
C17 3.8389860000E-01 9.6358490000E-01 2.2727690000E-01
C18 6.1610140000E-01 4.6358490000E-01 7.7272310000E-01
H1 8.4168020000E-01 2.2874280000E-01 3.6232060000E-01
H2 1.5831980000E-01 7.2874280000E-01 6.3767940000E-01
H3 6.0925920000E-01 1.3635260000E-01 4.7282790000E-01
H4 3.9074080000E-01 6.3635260000E-01 5.2717210000E-01
H5 6.1004710000E-01 7.1309270000E-01 1.2286300000E-01
H6 3.8995290000E-01 2.1309270000E-01 8.7713700000E-01
H7 3.3138300000E-01 1.8084680000E-02 1.2437070000E-01
H8 6.6861700000E-01 5.1808470000E-01 8.7562930000E-01
H9 3.7099080000E-01 7.4285240000E-01 2.4168030000E-01
H10 6.2900920000E-01 2.4285240000E-01 7.5831970000E-01
H11 2.2110100000E-01 2.3248580000E-01 2.6834570000E-01
H12 7.7889900000E-01 7.3248580000E-01 7.3165430000E-01
H13 9.9506980000E-01 7.5486630000E-02 5.2011740000E-01
H14 4.9301850000E-03 5.7548660000E-01 4.7988260000E-01
H15 6.4531730000E-01 6.7509000000E-01 5.2462630000E-01
H16 3.5468270000E-01 1.7509000000E-01 4.7537370000E-01
H17 5.6609080000E-01 4.5447930000E-01 3.0920050000E-01
H18 4.3390920000E-01 9.5447930000E-01 6.9079950000E-01
H19 7.2142680000E-01 9.4352300000E-01 9.5739990000E-01
H20 2.7857320000E-01 4.4352300000E-01 4.2600080000E-02
H21 5.8741320000E-01 1.9589870000E-01 9.9817380000E-01
H22 4.1258680000E-01 6.9589870000E-01 1.8261500000E-03
H23 7.4311340000E-02 8.7269770000E-01 2.5547670000E-01
H24 9.2568860000E-01 3.7269770000E-01 7.4452330000E-01
H25 9.6736460000E-01 7.6666000000E-01 1.0068200000E-01
H26 3.2635420000E-02 2.6666000000E-01 8.9931800000E-01
H27 8.2421710000E-01 6.2411600000E-01 2.8055720000E-01
H28 1.7578290000E-01 1.2411600000E-01 7.1944280000E-01
O1 5.6017650000E-01 3.4626990000E-01 2.2501010000E-01
O2 4.3982350000E-01 8.4626990000E-01 7.7498990000E-01
O3 2.9758610000E-01 1.0566540000E-01 3.2033600000E-01
O4 7.0241390000E-01 6.0566540000E-01 6.7966400000E-01
O5 8.1879370000E-01 2.8210480000E-01 6.6523210000E-02
O6 1.8120630000E-01 7.8210480000E-01 9.3347680000E-01
O7 7.1555870000E-02 3.5429020000E-01 1.4690940000E-01
O8 9.2844410000E-01 8.5429020000E-01 8.5309060000E-01
O9 9.2161850000E-01 9.1983600000E-01 4.9746290000E-01
O10 7.8381490000E-02 4.1983600000E-01 5.0253710000E-01
O11 6.0046940000E-01 7.1628550000E-01 4.2867060000E-01
O12 3.9953060000E-01 2.1628550000E-01 5.7132940000E-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
