#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001945.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_20001945
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 H28 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                 90.258350731113
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.34887813280571
_cell_length_b                   4.682336
_cell_length_c                   9.49346050171351
_cell_volume                     371.117
_journal_article_reference       014106
_cod_data_source_file            'data_0140.poscar.cif'
_tcod_computation_log_file
;cod-4116155       6.1005088E+00 5.0659000E+00 2.6962600E+00 4.4546900E-01 3.1417290E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  8.3292990000E+00   0.0000000000E+00   5.7144050000E-01
  0.0000000000E+00   4.6823360000E+00   0.0000000000E+00
 -6.9248120000E-01   0.0000000000E+00   9.4681710000E+00
C   H   O  
 16  28   8
Direct
  6.3481030000E-01   9.9692210000E-02   6.5892960000E-01
  3.6518970000E-01   9.0030780000E-01   3.4107040000E-01
  3.6518970000E-01   5.9969220000E-01   8.4107040000E-01
  6.3481030000E-01   4.0030780000E-01   1.5892960000E-01
  7.2601610000E-01   1.9826940000E-01   7.8656590000E-01
  2.7398390000E-01   8.0173060000E-01   2.1343410000E-01
  2.7398390000E-01   6.9826940000E-01   7.1343410000E-01
  7.2601610000E-01   3.0173060000E-01   2.8656590000E-01
  8.6038810000E-01   9.9800460000E-01   8.3327180000E-01
  1.3961190000E-01   1.9953780000E-03   1.6672820000E-01
  1.3961190000E-01   4.9800460000E-01   6.6672820000E-01
  8.6038810000E-01   5.0199540000E-01   3.3327180000E-01
  9.3385530000E-01   9.7952660000E-02   9.7272520000E-01
  6.6144740000E-02   9.0204730000E-01   2.7274760000E-02
  6.6144740000E-02   5.9795270000E-01   5.2727480000E-01
  9.3385530000E-01   4.0204730000E-01   4.7272520000E-01
  9.5165430000E-01   9.8555250000E-01   7.5111610000E-01
  4.8345690000E-02   1.4447480000E-02   2.4888390000E-01
  4.8345690000E-02   4.8555250000E-01   7.4888390000E-01
  9.5165430000E-01   5.1444750000E-01   2.5111610000E-01
  9.8134690000E-01   3.1451960000E-01   9.6081320000E-01
  1.8653060000E-02   6.8548040000E-01   3.9186780000E-02
  1.8653060000E-02   8.1451960000E-01   5.3918680000E-01
  9.8134690000E-01   1.8548040000E-01   4.6081320000E-01
  8.3870030000E-01   1.0679970000E-01   5.0849090000E-02
  1.6129970000E-01   8.9320030000E-01   9.4915090000E-01
  1.6129970000E-01   6.0679970000E-01   4.4915090000E-01
  8.3870030000E-01   3.9320030000E-01   5.5084910000E-01
  4.4890080000E-01   2.0793610000E-01   5.4120280000E-01
  5.5109920000E-01   7.9206390000E-01   4.5879720000E-01
  5.5109920000E-01   7.0793610000E-01   9.5879720000E-01
  4.4890080000E-01   2.9206390000E-01   4.1202810000E-02
  6.3855870000E-01   2.2530180000E-01   8.7056480000E-01
  3.6144130000E-01   7.7469820000E-01   1.2943520000E-01
  3.6144130000E-01   7.2530180000E-01   6.2943520000E-01
  6.3855870000E-01   2.7469820000E-01   3.7056480000E-01
  7.7143660000E-01   4.1247660000E-01   7.6352790000E-01
  2.2856340000E-01   5.8752340000E-01   2.3647210000E-01
  2.2856340000E-01   9.1247660000E-01   7.3647210000E-01
  7.7143660000E-01   8.7523350000E-02   2.6352790000E-01
  8.1231370000E-01   7.8281030000E-01   8.4689400000E-01
  1.8768630000E-01   2.1718970000E-01   1.5310600000E-01
  1.8768630000E-01   2.8281030000E-01   6.5310600000E-01
  8.1231370000E-01   7.1718970000E-01   3.4689400000E-01
  5.1383270000E-01   2.7579890000E-01   6.2546010000E-01
  4.8616730000E-01   7.2420110000E-01   3.7453990000E-01
  4.8616730000E-01   7.7579890000E-01   8.7453990000E-01
  5.1383270000E-01   2.2420110000E-01   1.2546010000E-01
  6.6817820000E-01   8.8230010000E-01   5.8966050000E-01
  3.3182180000E-01   1.1769990000E-01   4.1033950000E-01
  3.3182180000E-01   3.8230010000E-01   9.1033950000E-01
  6.6817820000E-01   6.1769990000E-01   8.9660460000E-02
;
_tcod_database_code              20001945
_tcod_initial_cell_param_db_code 4116155
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4116155.cif
_tcod_initial_coordinate_db_code 4116155
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4116155.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    5.0659
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.141729
_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 6.3481030000E-01 9.9692210000E-02 6.5892960000E-01
C2 3.6518970000E-01 9.0030780000E-01 3.4107040000E-01
C3 3.6518970000E-01 5.9969220000E-01 8.4107040000E-01
C4 6.3481030000E-01 4.0030780000E-01 1.5892960000E-01
C5 7.2601610000E-01 1.9826940000E-01 7.8656590000E-01
C6 2.7398390000E-01 8.0173060000E-01 2.1343410000E-01
C7 2.7398390000E-01 6.9826940000E-01 7.1343410000E-01
C8 7.2601610000E-01 3.0173060000E-01 2.8656590000E-01
C9 8.6038810000E-01 9.9800460000E-01 8.3327180000E-01
C10 1.3961190000E-01 1.9953780000E-03 1.6672820000E-01
C11 1.3961190000E-01 4.9800460000E-01 6.6672820000E-01
C12 8.6038810000E-01 5.0199540000E-01 3.3327180000E-01
C13 9.3385530000E-01 9.7952660000E-02 9.7272520000E-01
C14 6.6144740000E-02 9.0204730000E-01 2.7274760000E-02
C15 6.6144740000E-02 5.9795270000E-01 5.2727480000E-01
C16 9.3385530000E-01 4.0204730000E-01 4.7272520000E-01
H1 9.5165430000E-01 9.8555250000E-01 7.5111610000E-01
H2 4.8345690000E-02 1.4447480000E-02 2.4888390000E-01
H3 4.8345690000E-02 4.8555250000E-01 7.4888390000E-01
H4 9.5165430000E-01 5.1444750000E-01 2.5111610000E-01
H5 9.8134690000E-01 3.1451960000E-01 9.6081320000E-01
H6 1.8653060000E-02 6.8548040000E-01 3.9186780000E-02
H7 1.8653060000E-02 8.1451960000E-01 5.3918680000E-01
H8 9.8134690000E-01 1.8548040000E-01 4.6081320000E-01
H9 8.3870030000E-01 1.0679970000E-01 5.0849090000E-02
H10 1.6129970000E-01 8.9320030000E-01 9.4915090000E-01
H11 1.6129970000E-01 6.0679970000E-01 4.4915090000E-01
H12 8.3870030000E-01 3.9320030000E-01 5.5084910000E-01
H13 4.4890080000E-01 2.0793610000E-01 5.4120280000E-01
H14 5.5109920000E-01 7.9206390000E-01 4.5879720000E-01
H15 5.5109920000E-01 7.0793610000E-01 9.5879720000E-01
H16 4.4890080000E-01 2.9206390000E-01 4.1202810000E-02
H17 6.3855870000E-01 2.2530180000E-01 8.7056480000E-01
H18 3.6144130000E-01 7.7469820000E-01 1.2943520000E-01
H19 3.6144130000E-01 7.2530180000E-01 6.2943520000E-01
H20 6.3855870000E-01 2.7469820000E-01 3.7056480000E-01
H21 7.7143660000E-01 4.1247660000E-01 7.6352790000E-01
H22 2.2856340000E-01 5.8752340000E-01 2.3647210000E-01
H23 2.2856340000E-01 9.1247660000E-01 7.3647210000E-01
H24 7.7143660000E-01 8.7523350000E-02 2.6352790000E-01
H25 8.1231370000E-01 7.8281030000E-01 8.4689400000E-01
H26 1.8768630000E-01 2.1718970000E-01 1.5310600000E-01
H27 1.8768630000E-01 2.8281030000E-01 6.5310600000E-01
H28 8.1231370000E-01 7.1718970000E-01 3.4689400000E-01
O1 5.1383270000E-01 2.7579890000E-01 6.2546010000E-01
O2 4.8616730000E-01 7.2420110000E-01 3.7453990000E-01
O3 4.8616730000E-01 7.7579890000E-01 8.7453990000E-01
O4 5.1383270000E-01 2.2420110000E-01 1.2546010000E-01
O5 6.6817820000E-01 8.8230010000E-01 5.8966050000E-01
O6 3.3182180000E-01 1.1769990000E-01 4.1033950000E-01
O7 3.3182180000E-01 3.8230010000E-01 9.1033950000E-01
O8 6.6817820000E-01 6.1769990000E-01 8.9660460000E-02
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
