#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001885.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_20001885
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            'C20 H32 O4'
_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                 100.65366721751
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.24643175785647
_cell_length_b                   5.828608
_cell_length_c                   8.43013804199125
_cell_volume                     398.212
_journal_article_reference       014106
_cod_data_source_file            'data_0080.poscar.cif'
_tcod_computation_log_file
;cod-8101848       6.0719325E+00 4.7412000E+00 2.7924500E+00 2.5358900E-01 3.0460390E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  8.2397270000E+00   0.0000000000E+00  -3.3246910000E-01
  0.0000000000E+00   5.8286080000E+00   0.0000000000E+00
 -1.2232120000E+00   0.0000000000E+00   8.3409220000E+00
C   H   O  
 20  32   4
Direct
  4.0208500000E-01   9.5405700000E-01   2.9304040000E-01
  5.9791500000E-01   4.5405700000E-01   7.0695960000E-01
  3.7574870000E-01   7.0749860000E-01   2.3923280000E-01
  6.2425130000E-01   2.0749860000E-01   7.6076720000E-01
  5.1576560000E-01   6.1788450000E-01   1.6012000000E-01
  4.8423440000E-01   1.1788450000E-01   8.3988000000E-01
  6.8177590000E-01   6.5688830000E-01   2.7291440000E-01
  3.1822410000E-01   1.5688830000E-01   7.2708560000E-01
  8.3290100000E-01   6.0897220000E-01   1.9201830000E-01
  1.6709900000E-01   1.0897220000E-01   8.0798170000E-01
  8.5163470000E-01   8.3788640000E-01   1.0709830000E-01
  1.4836530000E-01   3.3788640000E-01   8.9290170000E-01
  7.0804230000E-01   9.0820080000E-01   3.2806980000E-01
  2.9195770000E-01   4.0820080000E-01   6.7193020000E-01
  5.5444580000E-01   4.3852330000E-02   3.2963720000E-01
  4.4555420000E-01   5.4385230000E-01   6.7036280000E-01
  9.8441470000E-01   5.4663560000E-01   3.1855510000E-01
  1.5585250000E-02   4.6635550000E-02   6.8144490000E-01
  2.5017400000E-01   8.9661200000E-02   3.0516830000E-01
  7.4982600000E-01   5.8966120000E-01   6.9483170000E-01
  9.5998140000E-01   3.8876150000E-01   3.8032930000E-01
  4.0018540000E-02   8.8876150000E-01   6.1967070000E-01
  1.6170400000E-02   6.8256990000E-01   4.0856770000E-01
  9.8382960000E-01   1.8256990000E-01   5.9143230000E-01
  8.9172210000E-02   5.1683440000E-01   2.5970590000E-01
  9.1082770000E-01   1.6834380000E-02   7.4029410000E-01
  2.8172750000E-01   2.5947930000E-01   3.5524340000E-01
  7.1827250000E-01   7.5947930000E-01   6.4475660000E-01
  1.7439990000E-01   1.7616900000E-03   3.8054680000E-01
  8.2560010000E-01   5.0176170000E-01   6.1945320000E-01
  1.7236670000E-01   1.0780980000E-01   1.8604470000E-01
  8.2763330000E-01   6.0780980000E-01   8.1395530000E-01
  7.9910030000E-01   2.8333150000E-01   1.2498110000E-01
  2.0089970000E-01   7.8333150000E-01   8.7501890000E-01
  2.5796540000E-01   6.9282920000E-01   1.5627030000E-01
  7.4203460000E-01   1.9282920000E-01   8.4372970000E-01
  3.6671080000E-01   6.0213560000E-01   3.4556520000E-01
  6.3328920000E-01   1.0213560000E-01   6.5443480000E-01
  5.1233690000E-01   7.0461200000E-01   4.4536860000E-02
  4.8766310000E-01   2.0461200000E-01   9.5546310000E-01
  5.0025840000E-01   4.3485120000E-01   1.3407690000E-01
  4.9974160000E-01   9.3485120000E-01   8.6592310000E-01
  6.8666000000E-01   5.4736530000E-01   3.7911840000E-01
  3.1334000000E-01   4.7365340000E-02   6.2088160000E-01
  9.7548870000E-01   8.7044700000E-01   8.3862710000E-02
  2.4511300000E-02   3.7044700000E-01   9.1613730000E-01
  7.6296610000E-01   8.4553350000E-01   9.9315420000E-01
  2.3703390000E-01   3.4553350000E-01   6.8457880000E-03
  7.8772410000E-01   9.1714320000E-01   4.4676840000E-01
  2.1227590000E-01   4.1714320000E-01   5.5323160000E-01
  5.7117090000E-01   2.2011780000E-01   3.7174260000E-01
  4.2882910000E-01   7.2011780000E-01   6.2825740000E-01
  8.0346150000E-01   4.3266970000E-01   6.9814710000E-02
  1.9653850000E-01   9.3266970000E-01   9.3018530000E-01
  8.1218280000E-01   1.4610520000E-02   2.1718470000E-01
  1.8781720000E-01   5.1461050000E-01   7.8281530000E-01
;
_tcod_database_code              20001885
_tcod_initial_cell_param_db_code 8101848
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/8101848.cif
_tcod_initial_coordinate_db_code 8101848
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/8101848.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    4.7412
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.046039
_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 4.0208500000E-01 9.5405700000E-01 2.9304040000E-01
C2 5.9791500000E-01 4.5405700000E-01 7.0695960000E-01
C3 3.7574870000E-01 7.0749860000E-01 2.3923280000E-01
C4 6.2425130000E-01 2.0749860000E-01 7.6076720000E-01
C5 5.1576560000E-01 6.1788450000E-01 1.6012000000E-01
C6 4.8423440000E-01 1.1788450000E-01 8.3988000000E-01
C7 6.8177590000E-01 6.5688830000E-01 2.7291440000E-01
C8 3.1822410000E-01 1.5688830000E-01 7.2708560000E-01
C9 8.3290100000E-01 6.0897220000E-01 1.9201830000E-01
C10 1.6709900000E-01 1.0897220000E-01 8.0798170000E-01
C11 8.5163470000E-01 8.3788640000E-01 1.0709830000E-01
C12 1.4836530000E-01 3.3788640000E-01 8.9290170000E-01
C13 7.0804230000E-01 9.0820080000E-01 3.2806980000E-01
C14 2.9195770000E-01 4.0820080000E-01 6.7193020000E-01
C15 5.5444580000E-01 4.3852330000E-02 3.2963720000E-01
C16 4.4555420000E-01 5.4385230000E-01 6.7036280000E-01
C17 9.8441470000E-01 5.4663560000E-01 3.1855510000E-01
C18 1.5585250000E-02 4.6635550000E-02 6.8144490000E-01
C19 2.5017400000E-01 8.9661200000E-02 3.0516830000E-01
C20 7.4982600000E-01 5.8966120000E-01 6.9483170000E-01
H1 9.5998140000E-01 3.8876150000E-01 3.8032930000E-01
H2 4.0018540000E-02 8.8876150000E-01 6.1967070000E-01
H3 1.6170400000E-02 6.8256990000E-01 4.0856770000E-01
H4 9.8382960000E-01 1.8256990000E-01 5.9143230000E-01
H5 8.9172210000E-02 5.1683440000E-01 2.5970590000E-01
H6 9.1082770000E-01 1.6834380000E-02 7.4029410000E-01
H7 2.8172750000E-01 2.5947930000E-01 3.5524340000E-01
H8 7.1827250000E-01 7.5947930000E-01 6.4475660000E-01
H9 1.7439990000E-01 1.7616900000E-03 3.8054680000E-01
H10 8.2560010000E-01 5.0176170000E-01 6.1945320000E-01
H11 1.7236670000E-01 1.0780980000E-01 1.8604470000E-01
H12 8.2763330000E-01 6.0780980000E-01 8.1395530000E-01
H13 7.9910030000E-01 2.8333150000E-01 1.2498110000E-01
H14 2.0089970000E-01 7.8333150000E-01 8.7501890000E-01
H15 2.5796540000E-01 6.9282920000E-01 1.5627030000E-01
H16 7.4203460000E-01 1.9282920000E-01 8.4372970000E-01
H17 3.6671080000E-01 6.0213560000E-01 3.4556520000E-01
H18 6.3328920000E-01 1.0213560000E-01 6.5443480000E-01
H19 5.1233690000E-01 7.0461200000E-01 4.4536860000E-02
H20 4.8766310000E-01 2.0461200000E-01 9.5546310000E-01
H21 5.0025840000E-01 4.3485120000E-01 1.3407690000E-01
H22 4.9974160000E-01 9.3485120000E-01 8.6592310000E-01
H23 6.8666000000E-01 5.4736530000E-01 3.7911840000E-01
H24 3.1334000000E-01 4.7365340000E-02 6.2088160000E-01
H25 9.7548870000E-01 8.7044700000E-01 8.3862710000E-02
H26 2.4511300000E-02 3.7044700000E-01 9.1613730000E-01
H27 7.6296610000E-01 8.4553350000E-01 9.9315420000E-01
H28 2.3703390000E-01 3.4553350000E-01 6.8457880000E-03
H29 7.8772410000E-01 9.1714320000E-01 4.4676840000E-01
H30 2.1227590000E-01 4.1714320000E-01 5.5323160000E-01
H31 5.7117090000E-01 2.2011780000E-01 3.7174260000E-01
H32 4.2882910000E-01 7.2011780000E-01 6.2825740000E-01
O1 8.0346150000E-01 4.3266970000E-01 6.9814710000E-02
O2 1.9653850000E-01 9.3266970000E-01 9.3018530000E-01
O3 8.1218280000E-01 1.4610520000E-02 2.1718470000E-01
O4 1.8781720000E-01 5.1461050000E-01 7.8281530000E-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
