#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001867.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_20001867
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 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                 111.790587054514
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.45949105708784
_cell_length_b                   14.19799
_cell_length_c                   5.9784233084085
_cell_volume                     430.298
_journal_article_reference       014106
_cod_data_source_file            'data_0062.poscar.cif'
_tcod_computation_log_file
;cod-1507617       6.0987466E+00 4.0514000E+00 2.7074700E+00 5.4523000E-01 3.2527000E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.4589180000E+00   0.0000000000E+00   7.9100390000E-02
  0.0000000000E+00   1.4197990000E+01   0.0000000000E+00
 -2.2994790000E+00   0.0000000000E+00   5.5185090000E+00
C   H   O  
 20  32   8
Direct
  2.7083660000E-01   7.0844980000E-01   5.8943310000E-01
  7.2916340000E-01   2.0844980000E-01   4.1056690000E-01
  2.8744270000E-01   8.0498370000E-01   4.6678290000E-01
  7.1255730000E-01   3.0498370000E-01   5.3321710000E-01
  2.3286100000E-01   6.7638520000E-01   1.7943670000E-01
  7.6713900000E-01   1.7638520000E-01   8.2056330000E-01
  1.9251950000E-01   7.8251340000E-01   1.9542730000E-01
  8.0748050000E-01   2.8251340000E-01   8.0457270000E-01
  1.5019150000E-01   6.3763700000E-01   3.8073900000E-01
  8.4980850000E-01   1.3763700000E-01   6.1926100000E-01
  5.7755030000E-01   7.1150230000E-01   7.2737950000E-01
  4.2244970000E-01   2.1150230000E-01   2.7262050000E-01
  3.2187760000E-01   9.2732070000E-01   6.4766540000E-02
  6.7812240000E-01   4.2732070000E-01   9.3523350000E-01
  2.0438910000E-01   5.3335920000E-01   4.4209200000E-01
  7.9561090000E-01   3.3359220000E-02   5.5790800000E-01
  5.9510040000E-01   8.0424110000E-01   5.9857470000E-01
  4.0489960000E-01   3.0424110000E-01   4.0142530000E-01
  5.0301320000E-01   9.7706370000E-01   9.6724170000E-01
  4.9698680000E-01   4.7706370000E-01   3.2758290000E-02
  1.0224340000E-01   4.9174350000E-01   2.8142040000E-01
  8.9775660000E-01   9.9174350000E-01   7.1857960000E-01
  7.0239260000E-01   7.9675350000E-01   4.7724670000E-01
  2.9760740000E-01   2.9675350000E-01   5.2275330000E-01
  6.7885070000E-01   8.6305470000E-01   7.1856460000E-01
  3.2114930000E-01   3.6305470000E-01   2.8143540000E-01
  5.2347030000E-01   5.0222110000E-02   2.4044080000E-02
  4.7652970000E-01   5.5022210000E-01   9.7595590000E-01
  4.1356360000E-01   9.7658490000E-01   7.7052070000E-01
  5.8643640000E-01   4.7658490000E-01   2.2947930000E-01
  6.9548270000E-01   9.4309150000E-01   2.5386450000E-02
  3.0451730000E-01   4.4309150000E-01   9.7461360000E-01
  7.6249080000E-01   5.8311400000E-01   7.8350790000E-01
  2.3750920000E-01   8.3114060000E-02   2.1649210000E-01
  8.0799330000E-01   6.4104500000E-01   4.2555130000E-01
  1.9200670000E-01   1.4104500000E-01   5.7444870000E-01
  1.6165230000E-01   7.0876470000E-01   7.0874030000E-01
  8.3834770000E-01   2.0876470000E-01   2.9125970000E-01
  1.8441230000E-01   8.6486270000E-01   5.0549600000E-01
  8.1558770000E-01   3.6486270000E-01   4.9450400000E-01
  1.1468090000E-01   6.4683440000E-01   5.1855970000E-03
  8.8531910000E-01   1.4683440000E-01   9.9481440000E-01
  4.3955440000E-01   6.6216070000E-01   2.1595270000E-01
  5.6044560000E-01   1.6216070000E-01   7.8404730000E-01
  9.8795730000E-01   8.0335340000E-01   1.0193130000E-01
  1.2042720000E-02   3.0335340000E-01   8.9806870000E-01
  6.3248440000E-01   7.1770270000E-01   9.2133630000E-01
  3.6751560000E-01   2.1770270000E-01   7.8663740000E-02
  1.2795450000E-01   5.1317390000E-01   5.8077890000E-01
  8.7204550000E-01   1.3173890000E-02   4.1922110000E-01
  4.1399710000E-01   5.1683690000E-01   5.0529180000E-01
  5.8600290000E-01   1.6836980000E-02   4.9470820000E-01
  3.5162980000E-01   8.3309150000E-01   7.5741700000E-02
  6.4837020000E-01   3.3309150000E-01   9.2425830000E-01
  1.5723650000E-01   9.6750000000E-01   1.2901670000E-01
  8.4276350000E-01   4.6750000000E-01   8.7098330000E-01
  7.3439100000E-01   6.3851140000E-01   6.7735900000E-01
  2.6560900000E-01   1.3851140000E-01   3.2264100000E-01
  8.6306990000E-01   6.5108220000E-01   2.8744250000E-01
  1.3693010000E-01   1.5108220000E-01   7.1255750000E-01
;
_tcod_database_code              20001867
_tcod_initial_cell_param_db_code 1507617
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/1507617.cif
_tcod_initial_coordinate_db_code 1507617
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/1507617.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    4.0514
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.2527
_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 2.7083660000E-01 7.0844980000E-01 5.8943310000E-01
C2 7.2916340000E-01 2.0844980000E-01 4.1056690000E-01
C3 2.8744270000E-01 8.0498370000E-01 4.6678290000E-01
C4 7.1255730000E-01 3.0498370000E-01 5.3321710000E-01
C5 2.3286100000E-01 6.7638520000E-01 1.7943670000E-01
C6 7.6713900000E-01 1.7638520000E-01 8.2056330000E-01
C7 1.9251950000E-01 7.8251340000E-01 1.9542730000E-01
C8 8.0748050000E-01 2.8251340000E-01 8.0457270000E-01
C9 1.5019150000E-01 6.3763700000E-01 3.8073900000E-01
C10 8.4980850000E-01 1.3763700000E-01 6.1926100000E-01
C11 5.7755030000E-01 7.1150230000E-01 7.2737950000E-01
C12 4.2244970000E-01 2.1150230000E-01 2.7262050000E-01
C13 3.2187760000E-01 9.2732070000E-01 6.4766540000E-02
C14 6.7812240000E-01 4.2732070000E-01 9.3523350000E-01
C15 2.0438910000E-01 5.3335920000E-01 4.4209200000E-01
C16 7.9561090000E-01 3.3359220000E-02 5.5790800000E-01
C17 5.9510040000E-01 8.0424110000E-01 5.9857470000E-01
C18 4.0489960000E-01 3.0424110000E-01 4.0142530000E-01
C19 5.0301320000E-01 9.7706370000E-01 9.6724170000E-01
C20 4.9698680000E-01 4.7706370000E-01 3.2758290000E-02
H1 1.0224340000E-01 4.9174350000E-01 2.8142040000E-01
H2 8.9775660000E-01 9.9174350000E-01 7.1857960000E-01
H3 7.0239260000E-01 7.9675350000E-01 4.7724670000E-01
H4 2.9760740000E-01 2.9675350000E-01 5.2275330000E-01
H5 6.7885070000E-01 8.6305470000E-01 7.1856460000E-01
H6 3.2114930000E-01 3.6305470000E-01 2.8143540000E-01
H7 5.2347030000E-01 5.0222110000E-02 2.4044080000E-02
H8 4.7652970000E-01 5.5022210000E-01 9.7595590000E-01
H9 4.1356360000E-01 9.7658490000E-01 7.7052070000E-01
H10 5.8643640000E-01 4.7658490000E-01 2.2947930000E-01
H11 6.9548270000E-01 9.4309150000E-01 2.5386450000E-02
H12 3.0451730000E-01 4.4309150000E-01 9.7461360000E-01
H13 7.6249080000E-01 5.8311400000E-01 7.8350790000E-01
H14 2.3750920000E-01 8.3114060000E-02 2.1649210000E-01
H15 8.0799330000E-01 6.4104500000E-01 4.2555130000E-01
H16 1.9200670000E-01 1.4104500000E-01 5.7444870000E-01
H17 1.6165230000E-01 7.0876470000E-01 7.0874030000E-01
H18 8.3834770000E-01 2.0876470000E-01 2.9125970000E-01
H19 1.8441230000E-01 8.6486270000E-01 5.0549600000E-01
H20 8.1558770000E-01 3.6486270000E-01 4.9450400000E-01
H21 1.1468090000E-01 6.4683440000E-01 5.1855970000E-03
H22 8.8531910000E-01 1.4683440000E-01 9.9481440000E-01
H23 4.3955440000E-01 6.6216070000E-01 2.1595270000E-01
H24 5.6044560000E-01 1.6216070000E-01 7.8404730000E-01
H25 9.8795730000E-01 8.0335340000E-01 1.0193130000E-01
H26 1.2042720000E-02 3.0335340000E-01 8.9806870000E-01
H27 6.3248440000E-01 7.1770270000E-01 9.2133630000E-01
H28 3.6751560000E-01 2.1770270000E-01 7.8663740000E-02
H29 1.2795450000E-01 5.1317390000E-01 5.8077890000E-01
H30 8.7204550000E-01 1.3173890000E-02 4.1922110000E-01
H31 4.1399710000E-01 5.1683690000E-01 5.0529180000E-01
H32 5.8600290000E-01 1.6836980000E-02 4.9470820000E-01
O1 3.5162980000E-01 8.3309150000E-01 7.5741700000E-02
O2 6.4837020000E-01 3.3309150000E-01 9.2425830000E-01
O3 1.5723650000E-01 9.6750000000E-01 1.2901670000E-01
O4 8.4276350000E-01 4.6750000000E-01 8.7098330000E-01
O5 7.3439100000E-01 6.3851140000E-01 6.7735900000E-01
O6 2.6560900000E-01 1.3851140000E-01 3.2264100000E-01
O7 8.6306990000E-01 6.5108220000E-01 2.8744250000E-01
O8 1.3693010000E-01 1.5108220000E-01 7.1255750000E-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
