#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001954.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_20001954
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                104.366872892855
_cell_angle_beta                 108.582119821304
_cell_angle_gamma                64.4402871772895
_cell_formula_units_Z            1
_cell_length_a                   8.21461779240602
_cell_length_b                   8.38530838126843
_cell_length_c                   6.29493348666867
_cell_volume                     367.664
_journal_article_reference       014106
_cod_data_source_file            'data_0149.poscar.cif'
_tcod_computation_log_file
;cod-5000274       6.1932737E+00 4.8980000E+00 2.6780500E+00 6.2500600E-01 3.3030560E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  8.2071100000E+00   1.6776440000E-01  -3.0845750000E-01
  3.4646230000E+00   7.6360750000E+00  -1.1946180000E-02
 -1.7647580000E+00  -9.0516810000E-01   5.9743190000E+00
C   H   O  
 16  24   8
Direct
  2.0984590000E-01   1.4387730000E-01   3.5358690000E-01
  7.9015410000E-01   8.5612270000E-01   6.4641310000E-01
  2.5641380000E-01   1.2451530000E-02   5.1649660000E-01
  7.4358620000E-01   9.8754850000E-01   4.8350340000E-01
  8.9787800000E-02   3.8823740000E-02   3.2387690000E-01
  9.1021220000E-01   9.6117630000E-01   6.7612310000E-01
  3.2636130000E-01   8.8589640000E-02   1.9380000000E-01
  6.7363870000E-01   9.1141040000E-01   8.0620000000E-01
  7.1704630000E-01   3.9557400000E-01   1.8342720000E-01
  2.8295370000E-01   6.0442600000E-01   8.1657280000E-01
  7.3190320000E-01   4.1961060000E-01   4.3696220000E-01
  2.6809680000E-01   5.8038940000E-01   5.6303780000E-01
  5.6732590000E-01   5.4325710000E-01   2.9351440000E-01
  4.3267410000E-01   4.5674290000E-01   7.0648560000E-01
  8.4090590000E-01   4.4479570000E-01   1.1390060000E-01
  1.5909410000E-01   5.5520430000E-01   8.8609940000E-01
  1.5922770000E-01   2.8331490000E-01   4.1962450000E-01
  8.4077230000E-01   7.1668510000E-01   5.8037550000E-01
  4.4782790000E-01   1.6654440000E-01   4.9810870000E-02
  5.5217210000E-01   8.3345560000E-01   9.5018910000E-01
  3.7656550000E-01   8.8983550000E-01   5.0678780000E-01
  6.2343450000E-01   1.1016450000E-01   4.9321220000E-01
  2.3766160000E-01   7.3666020000E-02   6.8457900000E-01
  7.6233840000E-01   9.2633400000E-01   3.1542100000E-01
  9.5497160000E-01   1.1473870000E-01   3.5872220000E-01
  4.5028350000E-02   8.8526130000E-01   6.4127780000E-01
  9.6203520000E-02   9.3419490000E-01   1.8281300000E-01
  9.0379650000E-01   6.5805080000E-02   8.1718700000E-01
  6.8698320000E-01   2.8331230000E-01   8.0533910000E-02
  3.1301680000E-01   7.1668770000E-01   9.1946610000E-01
  9.8729420000E-01   3.7596840000E-01   8.8953270000E-01
  1.2705800000E-02   6.2403160000E-01   1.1046730000E-01
  8.3728640000E-01   4.6658700000E-01   5.4714780000E-01
  1.6271360000E-01   5.3341300000E-01   4.5285220000E-01
  7.1674360000E-01   3.1684590000E-01   4.9439900000E-01
  2.8325640000E-01   6.8315410000E-01   5.0560100000E-01
  4.3761980000E-01   5.2600840000E-01   2.5218160000E-01
  5.6238020000E-01   4.7399160000E-01   7.4781840000E-01
  5.5670070000E-01   6.7780800000E-01   3.0261330000E-01
  4.4329930000E-01   3.2219200000E-01   6.9738670000E-01
  3.9065110000E-01   9.3178800000E-01   1.0214990000E-01
  6.0934890000E-01   6.8211980000E-02   8.9785010000E-01
  3.6151950000E-01   2.2029550000E-01   1.5465110000E-01
  6.3848050000E-01   7.7970450000E-01   8.4534890000E-01
  8.8589870000E-01   5.7442440000E-01   2.1105020000E-01
  1.1410130000E-01   4.2557560000E-01   7.8894980000E-01
  9.0365630000E-01   3.3700250000E-01   9.3605610000E-01
  9.6343660000E-02   6.6299750000E-01   6.3943920000E-02
;
_tcod_database_code              20001954
_tcod_initial_cell_param_db_code 5000274
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/5000274.cif
_tcod_initial_coordinate_db_code 5000274
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/5000274.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    4.898
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.303056
_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 2.0984590000E-01 1.4387730000E-01 3.5358690000E-01
C2 7.9015410000E-01 8.5612270000E-01 6.4641310000E-01
C3 2.5641380000E-01 1.2451530000E-02 5.1649660000E-01
C4 7.4358620000E-01 9.8754850000E-01 4.8350340000E-01
C5 8.9787800000E-02 3.8823740000E-02 3.2387690000E-01
C6 9.1021220000E-01 9.6117630000E-01 6.7612310000E-01
C7 3.2636130000E-01 8.8589640000E-02 1.9380000000E-01
C8 6.7363870000E-01 9.1141040000E-01 8.0620000000E-01
C9 7.1704630000E-01 3.9557400000E-01 1.8342720000E-01
C10 2.8295370000E-01 6.0442600000E-01 8.1657280000E-01
C11 7.3190320000E-01 4.1961060000E-01 4.3696220000E-01
C12 2.6809680000E-01 5.8038940000E-01 5.6303780000E-01
C13 5.6732590000E-01 5.4325710000E-01 2.9351440000E-01
C14 4.3267410000E-01 4.5674290000E-01 7.0648560000E-01
C15 8.4090590000E-01 4.4479570000E-01 1.1390060000E-01
C16 1.5909410000E-01 5.5520430000E-01 8.8609940000E-01
H1 1.5922770000E-01 2.8331490000E-01 4.1962450000E-01
H2 8.4077230000E-01 7.1668510000E-01 5.8037550000E-01
H3 4.4782790000E-01 1.6654440000E-01 4.9810870000E-02
H4 5.5217210000E-01 8.3345560000E-01 9.5018910000E-01
H5 3.7656550000E-01 8.8983550000E-01 5.0678780000E-01
H6 6.2343450000E-01 1.1016450000E-01 4.9321220000E-01
H7 2.3766160000E-01 7.3666020000E-02 6.8457900000E-01
H8 7.6233840000E-01 9.2633400000E-01 3.1542100000E-01
H9 9.5497160000E-01 1.1473870000E-01 3.5872220000E-01
H10 4.5028350000E-02 8.8526130000E-01 6.4127780000E-01
H11 9.6203520000E-02 9.3419490000E-01 1.8281300000E-01
H12 9.0379650000E-01 6.5805080000E-02 8.1718700000E-01
H13 6.8698320000E-01 2.8331230000E-01 8.0533910000E-02
H14 3.1301680000E-01 7.1668770000E-01 9.1946610000E-01
H15 9.8729420000E-01 3.7596840000E-01 8.8953270000E-01
H16 1.2705800000E-02 6.2403160000E-01 1.1046730000E-01
H17 8.3728640000E-01 4.6658700000E-01 5.4714780000E-01
H18 1.6271360000E-01 5.3341300000E-01 4.5285220000E-01
H19 7.1674360000E-01 3.1684590000E-01 4.9439900000E-01
H20 2.8325640000E-01 6.8315410000E-01 5.0560100000E-01
H21 4.3761980000E-01 5.2600840000E-01 2.5218160000E-01
H22 5.6238020000E-01 4.7399160000E-01 7.4781840000E-01
H23 5.5670070000E-01 6.7780800000E-01 3.0261330000E-01
H24 4.4329930000E-01 3.2219200000E-01 6.9738670000E-01
O1 3.9065110000E-01 9.3178800000E-01 1.0214990000E-01
O2 6.0934890000E-01 6.8211980000E-02 8.9785010000E-01
O3 3.6151950000E-01 2.2029550000E-01 1.5465110000E-01
O4 6.3848050000E-01 7.7970450000E-01 8.4534890000E-01
O5 8.8589870000E-01 5.7442440000E-01 2.1105020000E-01
O6 1.1410130000E-01 4.2557560000E-01 7.8894980000E-01
O7 9.0365630000E-01 3.3700250000E-01 9.3605610000E-01
O8 9.6343660000E-02 6.6299750000E-01 6.3943920000E-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
