#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001823.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_20001823
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            'C16 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                 101.248347531203
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.20202620225335
_cell_length_b                   5.159269
_cell_length_c                   9.93110850925767
_cell_volume                     361.924
_journal_article_reference       014106
_cod_data_source_file            'data_0018.poscar.cif'
_tcod_computation_log_file
;cod-1513394       6.2001278E+00 3.7776000E+00 2.7047000E+00 5.5480100E-01 3.2595010E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  7.1981400000E+00   0.0000000000E+00   2.3656280000E-01
  0.0000000000E+00   5.1592690000E+00   0.0000000000E+00
 -2.2560750000E+00   0.0000000000E+00   9.6714550000E+00
C   H   O  
 16  24   8
Direct
  3.9051520000E-01   7.9176810000E-01   6.0706240000E-01
  6.0948480000E-01   2.9176810000E-01   3.9293760000E-01
  2.9064870000E-01   5.1544070000E-02   5.9932270000E-01
  7.0935130000E-01   5.5154410000E-01   4.0067730000E-01
  3.9577240000E-01   2.9435070000E-01   8.1684080000E-01
  6.0422760000E-01   7.9435070000E-01   1.8315920000E-01
  2.1120740000E-01   2.0944250000E-01   8.5843710000E-01
  7.8879260000E-01   7.0944250000E-01   1.4156290000E-01
  1.8529100000E-01   3.4651830000E-01   9.8889720000E-01
  8.1470900000E-01   8.4651830000E-01   1.1102800000E-02
  9.2212840000E-02   5.2026780000E-02   6.3143740000E-01
  9.0778720000E-01   5.5202680000E-01   3.6856260000E-01
  5.3307600000E-02   2.6028830000E-01   7.2999030000E-01
  9.4669240000E-01   7.6028830000E-01   2.7000970000E-01
  8.5094940000E-01   2.5854320000E-01   7.5329270000E-01
  1.4905060000E-01   7.5854320000E-01   2.4670730000E-01
  8.2642730000E-02   4.4999630000E-01   6.8844260000E-01
  9.1735730000E-01   9.4999630000E-01   3.1155740000E-01
  7.5439780000E-01   3.1951540000E-01   6.6046720000E-01
  2.4560220000E-01   8.1951540000E-01   3.3953280000E-01
  8.3368550000E-01   3.9340810000E-01   8.3410730000E-01
  1.6631450000E-01   8.9340810000E-01   1.6589270000E-01
  8.0740640000E-01   6.5350130000E-02   7.7903150000E-01
  1.9259360000E-01   5.6535010000E-01   2.2096850000E-01
  3.2279430000E-01   8.9211990000E-01   9.5516470000E-01
  6.7720570000E-01   3.9211990000E-01   4.4835360000E-02
  5.2079620000E-01   8.1427590000E-01   5.6779870000E-01
  4.7920380000E-01   3.1427590000E-01   4.3220130000E-01
  3.0091740000E-01   6.4733470000E-01   5.4595820000E-01
  6.9908260000E-01   1.4733470000E-01   4.5404180000E-01
  4.2688440000E-01   7.2969900000E-01   7.1346960000E-01
  5.7311560000E-01   2.2969900000E-01   2.8653040000E-01
  2.7669080000E-01   1.3819430000E-01   4.9771050000E-01
  7.2330920000E-01   6.3819430000E-01   5.0228950000E-01
  6.2676750000E-02   2.7034510000E-01   2.4581540000E-02
  9.3732330000E-01   7.7034510000E-01   9.7541850000E-01
  1.6365320000E-01   5.5244570000E-01   9.6890500000E-01
  8.3634680000E-01   5.2445740000E-02   3.1095010000E-02
  3.1040400000E-01   3.2009420000E-01   6.9337450000E-02
  6.8959600000E-01   8.2009420000E-01   9.3066260000E-01
  4.2164020000E-01   2.3216930000E-01   6.8957190000E-01
  5.7835980000E-01   7.3216930000E-01   3.1042810000E-01
  2.2057800000E-01   9.2702080000E-01   8.7570980000E-01
  7.7942200000E-01   4.2702080000E-01   1.2429020000E-01
  5.1672710000E-01   4.2828250000E-01   8.8953590000E-01
  4.8327290000E-01   9.2828250000E-01   1.1046410000E-01
  9.7715880000E-01   8.8446670000E-01   5.8295050000E-01
  2.2841190000E-02   3.8446670000E-01   4.1704950000E-01
;
_tcod_database_code              20001823
_tcod_initial_cell_param_db_code 1513394
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/1513394.cif
_tcod_initial_coordinate_db_code 1513394
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/1513394.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.7776
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.259501
_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 3.9051520000E-01 7.9176810000E-01 6.0706240000E-01
C2 6.0948480000E-01 2.9176810000E-01 3.9293760000E-01
C3 2.9064870000E-01 5.1544070000E-02 5.9932270000E-01
C4 7.0935130000E-01 5.5154410000E-01 4.0067730000E-01
C5 3.9577240000E-01 2.9435070000E-01 8.1684080000E-01
C6 6.0422760000E-01 7.9435070000E-01 1.8315920000E-01
C7 2.1120740000E-01 2.0944250000E-01 8.5843710000E-01
C8 7.8879260000E-01 7.0944250000E-01 1.4156290000E-01
C9 1.8529100000E-01 3.4651830000E-01 9.8889720000E-01
C10 8.1470900000E-01 8.4651830000E-01 1.1102800000E-02
C11 9.2212840000E-02 5.2026780000E-02 6.3143740000E-01
C12 9.0778720000E-01 5.5202680000E-01 3.6856260000E-01
C13 5.3307600000E-02 2.6028830000E-01 7.2999030000E-01
C14 9.4669240000E-01 7.6028830000E-01 2.7000970000E-01
C15 8.5094940000E-01 2.5854320000E-01 7.5329270000E-01
C16 1.4905060000E-01 7.5854320000E-01 2.4670730000E-01
H1 8.2642730000E-02 4.4999630000E-01 6.8844260000E-01
H2 9.1735730000E-01 9.4999630000E-01 3.1155740000E-01
H3 7.5439780000E-01 3.1951540000E-01 6.6046720000E-01
H4 2.4560220000E-01 8.1951540000E-01 3.3953280000E-01
H5 8.3368550000E-01 3.9340810000E-01 8.3410730000E-01
H6 1.6631450000E-01 8.9340810000E-01 1.6589270000E-01
H7 8.0740640000E-01 6.5350130000E-02 7.7903150000E-01
H8 1.9259360000E-01 5.6535010000E-01 2.2096850000E-01
H9 3.2279430000E-01 8.9211990000E-01 9.5516470000E-01
H10 6.7720570000E-01 3.9211990000E-01 4.4835360000E-02
H11 5.2079620000E-01 8.1427590000E-01 5.6779870000E-01
H12 4.7920380000E-01 3.1427590000E-01 4.3220130000E-01
H13 3.0091740000E-01 6.4733470000E-01 5.4595820000E-01
H14 6.9908260000E-01 1.4733470000E-01 4.5404180000E-01
H15 4.2688440000E-01 7.2969900000E-01 7.1346960000E-01
H16 5.7311560000E-01 2.2969900000E-01 2.8653040000E-01
H17 2.7669080000E-01 1.3819430000E-01 4.9771050000E-01
H18 7.2330920000E-01 6.3819430000E-01 5.0228950000E-01
H19 6.2676750000E-02 2.7034510000E-01 2.4581540000E-02
H20 9.3732330000E-01 7.7034510000E-01 9.7541850000E-01
H21 1.6365320000E-01 5.5244570000E-01 9.6890500000E-01
H22 8.3634680000E-01 5.2445740000E-02 3.1095010000E-02
H23 3.1040400000E-01 3.2009420000E-01 6.9337450000E-02
H24 6.8959600000E-01 8.2009420000E-01 9.3066260000E-01
O1 4.2164020000E-01 2.3216930000E-01 6.8957190000E-01
O2 5.7835980000E-01 7.3216930000E-01 3.1042810000E-01
O3 2.2057800000E-01 9.2702080000E-01 8.7570980000E-01
O4 7.7942200000E-01 4.2702080000E-01 1.2429020000E-01
O5 5.1672710000E-01 4.2828250000E-01 8.8953590000E-01
O6 4.8327290000E-01 9.2828250000E-01 1.1046410000E-01
O7 9.7715880000E-01 8.8446670000E-01 5.8295050000E-01
O8 2.2841190000E-02 3.8446670000E-01 4.1704950000E-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
