#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001914.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_20001914
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            'C18 H24 O6'
_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                114.57244560756
_cell_angle_beta                 103.202984431624
_cell_angle_gamma                97.9114645947047
_cell_formula_units_Z            1
_cell_length_a                   5.35554344011391
_cell_length_b                   8.09931959550403
_cell_length_c                   9.61390484127558
_cell_volume                     356.253
_journal_article_reference       014106
_cod_data_source_file            'data_0109.poscar.cif'
_tcod_computation_log_file
;cod-2000196       6.3021636E+00 3.0654000E+00 2.8129000E+00 4.6262100E-01 3.2755210E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.3544360000E+00   9.6658680000E-02  -5.0177290000E-02
 -1.2595530000E+00   8.0007770000E+00  -8.4585210000E-03
 -2.0395980000E+00  -4.3594130000E+00   8.3224230000E+00
C   H   O  
 18  24   6
Direct
  2.1237920000E-01   6.1832610000E-01   1.9637830000E-01
  7.8762120000E-01   3.8166950000E-01   8.0362060000E-01
  4.5964970000E-01   5.6205150000E-01   1.8943980000E-01
  5.4035680000E-01   4.3795950000E-01   8.1056320000E-01
  4.1395360000E-01   3.7728000000E-01   1.4282340000E-01
  5.8604690000E-01   6.2271000000E-01   8.5717420000E-01
  1.2649000000E-01   2.9475910000E-01   1.0917490000E-01
  8.7350990000E-01   7.0524160000E-01   8.9082520000E-01
  6.4741140000E-02   1.9098640000E-01   2.0339810000E-01
  9.3525930000E-01   8.0901380000E-01   7.9660200000E-01
  6.7685020000E-01   9.9362410000E-01   2.0522380000E-01
  3.2314990000E-01   6.3759510000E-03   7.9477620000E-01
  7.2670600000E-01   1.2182420000E-01   3.8330670000E-01
  2.7329390000E-01   8.7817570000E-01   6.1669330000E-01
  2.5935190000E-02   2.1375340000E-01   4.6732260000E-01
  9.7406480000E-01   7.8624660000E-01   5.3267740000E-01
  1.3167490000E-01   3.2001300000E-01   3.8379640000E-01
  8.6832490000E-01   6.7998690000E-01   6.1620360000E-01
  6.4390600000E-01   6.5906750000E-01   2.1710420000E-01
  3.5609050000E-01   3.4093040000E-01   7.8289520000E-01
  5.5522700000E-01   2.9297230000E-01   1.2767450000E-01
  4.4477080000E-01   7.0702940000E-01   8.7232580000E-01
  2.8141030000E-02   2.0177050000E-01   9.8097130000E-01
  9.7185920000E-01   7.9822960000E-01   1.9028700000E-02
  1.7730000000E-01   8.4321850000E-02   1.8371950000E-01
  8.2270010000E-01   9.1567810000E-01   8.1628060000E-01
  7.7520330000E-01   8.8093390000E-01   1.9297590000E-01
  2.2479660000E-01   1.1906600000E-01   8.0702410000E-01
  4.6705870000E-01   9.3325410000E-01   1.3618200000E-01
  5.3294120000E-01   6.6745880000E-02   8.6381800000E-01
  6.2070930000E-01   2.3135770000E-01   3.9672400000E-01
  3.7929060000E-01   7.6864220000E-01   6.0327600000E-01
  6.4698120000E-01   4.0097880000E-02   4.3715340000E-01
  3.5301880000E-01   9.5990210000E-01   5.6284660000E-01
  1.3057460000E-01   1.0509470000E-01   4.6191990000E-01
  8.6942540000E-01   8.9490530000E-01   5.3808010000E-01
  6.4063790000E-02   3.0988240000E-01   5.9365880000E-01
  9.3593610000E-01   6.9011750000E-01   4.0634120000E-01
  4.1710750000E-02   4.3650440000E-01   3.9812830000E-01
  9.5828920000E-01   5.6349560000E-01   6.0187160000E-01
  3.4712200000E-01   3.7950190000E-01   4.3775600000E-01
  6.5287800000E-01   6.2049810000E-01   5.6224400000E-01
  1.0664350000E-02   4.5866610000E-01   1.4777810000E-01
  9.8933480000E-01   5.4133410000E-01   8.5222190000E-01
  1.6783170000E-01   7.7367180000E-01   2.3762830000E-01
  8.3216760000E-01   2.2633140000E-01   7.6237250000E-01
  7.8171540000E-01   9.5995540000E-02   1.2715580000E-01
  2.1828440000E-01   9.0400430000E-01   8.7284410000E-01
;
_tcod_database_code              20001914
_tcod_initial_cell_param_db_code 2000196
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2000196.cif
_tcod_initial_coordinate_db_code 2000196
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2000196.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.0654
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.275521
_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 2.1237920000E-01 6.1832610000E-01 1.9637830000E-01
C2 7.8762120000E-01 3.8166950000E-01 8.0362060000E-01
C3 4.5964970000E-01 5.6205150000E-01 1.8943980000E-01
C4 5.4035680000E-01 4.3795950000E-01 8.1056320000E-01
C5 4.1395360000E-01 3.7728000000E-01 1.4282340000E-01
C6 5.8604690000E-01 6.2271000000E-01 8.5717420000E-01
C7 1.2649000000E-01 2.9475910000E-01 1.0917490000E-01
C8 8.7350990000E-01 7.0524160000E-01 8.9082520000E-01
C9 6.4741140000E-02 1.9098640000E-01 2.0339810000E-01
C10 9.3525930000E-01 8.0901380000E-01 7.9660200000E-01
C11 6.7685020000E-01 9.9362410000E-01 2.0522380000E-01
C12 3.2314990000E-01 6.3759510000E-03 7.9477620000E-01
C13 7.2670600000E-01 1.2182420000E-01 3.8330670000E-01
C14 2.7329390000E-01 8.7817570000E-01 6.1669330000E-01
C15 2.5935190000E-02 2.1375340000E-01 4.6732260000E-01
C16 9.7406480000E-01 7.8624660000E-01 5.3267740000E-01
C17 1.3167490000E-01 3.2001300000E-01 3.8379640000E-01
C18 8.6832490000E-01 6.7998690000E-01 6.1620360000E-01
H1 6.4390600000E-01 6.5906750000E-01 2.1710420000E-01
H2 3.5609050000E-01 3.4093040000E-01 7.8289520000E-01
H3 5.5522700000E-01 2.9297230000E-01 1.2767450000E-01
H4 4.4477080000E-01 7.0702940000E-01 8.7232580000E-01
H5 2.8141030000E-02 2.0177050000E-01 9.8097130000E-01
H6 9.7185920000E-01 7.9822960000E-01 1.9028700000E-02
H7 1.7730000000E-01 8.4321850000E-02 1.8371950000E-01
H8 8.2270010000E-01 9.1567810000E-01 8.1628060000E-01
H9 7.7520330000E-01 8.8093390000E-01 1.9297590000E-01
H10 2.2479660000E-01 1.1906600000E-01 8.0702410000E-01
H11 4.6705870000E-01 9.3325410000E-01 1.3618200000E-01
H12 5.3294120000E-01 6.6745880000E-02 8.6381800000E-01
H13 6.2070930000E-01 2.3135770000E-01 3.9672400000E-01
H14 3.7929060000E-01 7.6864220000E-01 6.0327600000E-01
H15 6.4698120000E-01 4.0097880000E-02 4.3715340000E-01
H16 3.5301880000E-01 9.5990210000E-01 5.6284660000E-01
H17 1.3057460000E-01 1.0509470000E-01 4.6191990000E-01
H18 8.6942540000E-01 8.9490530000E-01 5.3808010000E-01
H19 6.4063790000E-02 3.0988240000E-01 5.9365880000E-01
H20 9.3593610000E-01 6.9011750000E-01 4.0634120000E-01
H21 4.1710750000E-02 4.3650440000E-01 3.9812830000E-01
H22 9.5828920000E-01 5.6349560000E-01 6.0187160000E-01
H23 3.4712200000E-01 3.7950190000E-01 4.3775600000E-01
H24 6.5287800000E-01 6.2049810000E-01 5.6224400000E-01
O1 1.0664350000E-02 4.5866610000E-01 1.4777810000E-01
O2 9.8933480000E-01 5.4133410000E-01 8.5222190000E-01
O3 1.6783170000E-01 7.7367180000E-01 2.3762830000E-01
O4 8.3216760000E-01 2.2633140000E-01 7.6237250000E-01
O5 7.8171540000E-01 9.5995540000E-02 1.2715580000E-01
O6 2.1828440000E-01 9.0400430000E-01 8.7284410000E-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
