#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001829.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_20001829
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                80.8125168990627
_cell_angle_beta                 84.4284281927968
_cell_angle_gamma                80.3641342079864
_cell_formula_units_Z            1
_cell_length_a                   4.95069064637547
_cell_length_b                   5.61318039977193
_cell_length_c                   12.8542002585383
_cell_volume                     346.740
_journal_article_reference       014106
_cod_data_source_file            'data_0024.poscar.cif'
_tcod_computation_log_file
;cod-2222078       6.2606903E+00 4.6257000E+00 2.7425200E+00 4.7076700E-01 3.2132870E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.9474420000E+00   5.2092940000E-02  -1.7158630000E-01
  8.8572020000E-01   5.5417270000E+00   1.1205260000E-01
  1.6711560000E+00   1.5559630000E+00   1.2649770000E+01
C   H   O  
 16  24   8
Direct
  2.7278210000E-01   3.5180600000E-01   9.2159570000E-01
  7.2721790000E-01   6.4819400000E-01   7.8404250000E-02
  9.0269810000E-02   2.5562030000E-01   8.5714300000E-01
  9.0973020000E-01   7.4437970000E-01   1.4285700000E-01
  2.1852840000E-01   9.8777270000E-01   8.4757630000E-01
  7.8147160000E-01   1.2227270000E-02   1.5242370000E-01
  4.9841410000E-02   4.1142450000E-01   7.4739570000E-01
  9.5015860000E-01   5.8857550000E-01   2.5260430000E-01
  4.7980850000E-01   9.7424350000E-01   7.7369440000E-01
  5.2019150000E-01   2.5756500000E-02   2.2630560000E-01
  2.9728290000E-01   3.8049080000E-01   6.6540250000E-01
  7.0271710000E-01   6.1950920000E-01   3.3459750000E-01
  4.1096420000E-01   1.0949500000E-01   6.6264900000E-01
  5.8903580000E-01   8.9050500000E-01   3.3735100000E-01
  6.6474530000E-01   6.8597930000E-02   5.8905420000E-01
  3.3525470000E-01   9.3140210000E-01   4.1094580000E-01
  8.9220790000E-01   2.5201120000E-01   9.0214400000E-01
  1.0779210000E-01   7.4798880000E-01   9.7856000000E-02
  2.5582450000E-01   8.8829960000E-01   9.2631500000E-01
  7.4417550000E-01   1.1170040000E-01   7.3684990000E-02
  6.7208180000E-02   9.0178920000E-01   8.1656730000E-01
  9.3279180000E-01   9.8210780000E-02   1.8343270000E-01
  8.7288170000E-01   3.6098630000E-01   7.1670890000E-01
  1.2711830000E-01   6.3901370000E-01   2.8329110000E-01
  9.9453000000E-01   6.0435200000E-01   7.5627640000E-01
  5.4700180000E-03   3.9564800000E-01   2.4372360000E-01
  5.6377550000E-01   7.8496340000E-01   7.6785430000E-01
  4.3622450000E-01   2.1503660000E-01   2.3214570000E-01
  6.3540400000E-01   5.7275710000E-02   8.0383190000E-01
  3.6459600000E-01   9.4272430000E-01   1.9616810000E-01
  2.3491480000E-01   4.6639180000E-01   5.8740870000E-01
  7.6508520000E-01   5.3360820000E-01   4.1259130000E-01
  4.6046980000E-01   4.7355960000E-01   6.8294150000E-01
  5.3953020000E-01   5.2644040000E-01   3.1705850000E-01
  2.5662690000E-01   1.7077030000E-02   6.3637490000E-01
  7.4337310000E-01   9.8292300000E-01   3.6362510000E-01
  3.5195550000E-01   3.7575530000E-01   6.2010220000E-02
  6.4804450000E-01   6.2424470000E-01   9.3798980000E-01
  9.0834450000E-01   8.1088480000E-01   5.2667330000E-01
  9.1655530000E-02   1.8911520000E-01   4.7332670000E-01
  4.6218890000E-01   4.6420740000E-01   8.8217100000E-01
  5.3781110000E-01   5.3579260000E-01   1.1782900000E-01
  2.2612900000E-01   2.9451280000E-01   2.6915590000E-02
  7.7387100000E-01   7.0548720000E-01   9.7308440000E-01
  7.3118060000E-01   8.3417370000E-01   5.7260870000E-01
  2.6881940000E-01   1.6582630000E-01   4.2739130000E-01
  8.0660320000E-01   2.2872710000E-01   5.5151030000E-01
  1.9339680000E-01   7.7127290000E-01   4.4848970000E-01
;
_tcod_database_code              20001829
_tcod_initial_cell_param_db_code 2222078
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2222078.cif
_tcod_initial_coordinate_db_code 2222078
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2222078.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    4.6257
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.213287
_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 2.7278210000E-01 3.5180600000E-01 9.2159570000E-01
C2 7.2721790000E-01 6.4819400000E-01 7.8404250000E-02
C3 9.0269810000E-02 2.5562030000E-01 8.5714300000E-01
C4 9.0973020000E-01 7.4437970000E-01 1.4285700000E-01
C5 2.1852840000E-01 9.8777270000E-01 8.4757630000E-01
C6 7.8147160000E-01 1.2227270000E-02 1.5242370000E-01
C7 4.9841410000E-02 4.1142450000E-01 7.4739570000E-01
C8 9.5015860000E-01 5.8857550000E-01 2.5260430000E-01
C9 4.7980850000E-01 9.7424350000E-01 7.7369440000E-01
C10 5.2019150000E-01 2.5756500000E-02 2.2630560000E-01
C11 2.9728290000E-01 3.8049080000E-01 6.6540250000E-01
C12 7.0271710000E-01 6.1950920000E-01 3.3459750000E-01
C13 4.1096420000E-01 1.0949500000E-01 6.6264900000E-01
C14 5.8903580000E-01 8.9050500000E-01 3.3735100000E-01
C15 6.6474530000E-01 6.8597930000E-02 5.8905420000E-01
C16 3.3525470000E-01 9.3140210000E-01 4.1094580000E-01
H1 8.9220790000E-01 2.5201120000E-01 9.0214400000E-01
H2 1.0779210000E-01 7.4798880000E-01 9.7856000000E-02
H3 2.5582450000E-01 8.8829960000E-01 9.2631500000E-01
H4 7.4417550000E-01 1.1170040000E-01 7.3684990000E-02
H5 6.7208180000E-02 9.0178920000E-01 8.1656730000E-01
H6 9.3279180000E-01 9.8210780000E-02 1.8343270000E-01
H7 8.7288170000E-01 3.6098630000E-01 7.1670890000E-01
H8 1.2711830000E-01 6.3901370000E-01 2.8329110000E-01
H9 9.9453000000E-01 6.0435200000E-01 7.5627640000E-01
H10 5.4700180000E-03 3.9564800000E-01 2.4372360000E-01
H11 5.6377550000E-01 7.8496340000E-01 7.6785430000E-01
H12 4.3622450000E-01 2.1503660000E-01 2.3214570000E-01
H13 6.3540400000E-01 5.7275710000E-02 8.0383190000E-01
H14 3.6459600000E-01 9.4272430000E-01 1.9616810000E-01
H15 2.3491480000E-01 4.6639180000E-01 5.8740870000E-01
H16 7.6508520000E-01 5.3360820000E-01 4.1259130000E-01
H17 4.6046980000E-01 4.7355960000E-01 6.8294150000E-01
H18 5.3953020000E-01 5.2644040000E-01 3.1705850000E-01
H19 2.5662690000E-01 1.7077030000E-02 6.3637490000E-01
H20 7.4337310000E-01 9.8292300000E-01 3.6362510000E-01
H21 3.5195550000E-01 3.7575530000E-01 6.2010220000E-02
H22 6.4804450000E-01 6.2424470000E-01 9.3798980000E-01
H23 9.0834450000E-01 8.1088480000E-01 5.2667330000E-01
H24 9.1655530000E-02 1.8911520000E-01 4.7332670000E-01
O1 4.6218890000E-01 4.6420740000E-01 8.8217100000E-01
O2 5.3781110000E-01 5.3579260000E-01 1.1782900000E-01
O3 2.2612900000E-01 2.9451280000E-01 2.6915590000E-02
O4 7.7387100000E-01 7.0548720000E-01 9.7308440000E-01
O5 7.3118060000E-01 8.3417370000E-01 5.7260870000E-01
O6 2.6881940000E-01 1.6582630000E-01 4.2739130000E-01
O7 8.0660320000E-01 2.2872710000E-01 5.5151030000E-01
O8 1.9339680000E-01 7.7127290000E-01 4.4848970000E-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
