#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001925.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_20001925
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                105.284223356945
_cell_angle_beta                 89.5699780396526
_cell_angle_gamma                112.099897938023
_cell_formula_units_Z            1
_cell_length_a                   5.8733108634311
_cell_length_b                   6.63805657915419
_cell_length_c                   10.6173437522957
_cell_volume                     368.013
_journal_article_reference       014106
_cod_data_source_file            'data_0120.poscar.cif'
_tcod_computation_log_file
;cod-7104548       6.3132469E+00 3.2022000E+00 2.7628200E+00 6.1282000E-01 3.3756400E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.8635280000E+00  -1.1548040000E-01   3.1856580000E-01
 -2.3684620000E+00   6.1978210000E+00  -2.0297230000E-01
 -5.3130480000E-01  -2.8663030000E+00   1.0209310000E+01
C   H   O  
 18  24   6
Direct
  9.9817730000E-01   4.0189320000E-02   9.0546240000E-01
  7.6161670000E-01   8.8662360000E-01   8.3163700000E-01
  7.0001980000E-01   6.6138750000E-01   7.8735630000E-01
  4.5764410000E-01   5.0007370000E-01   7.1159770000E-01
  8.7509440000E-01   5.5530600000E-01   8.1109770000E-01
  8.4256670000E-02   7.0646850000E-01   9.2095200000E-01
  1.9967250000E-01   9.5153630000E-01   9.1348060000E-01
  4.0194750000E-01   1.1146750000E-01   2.4708480000E-02
  1.1424710000E-01   7.0501740000E-01   1.4844370000E-01
  9.8756840000E-01   7.3482040000E-01   2.7157450000E-01
  7.1367520000E-01   5.8383600000E-01   2.6621070000E-01
  6.4604410000E-01   6.9989010000E-01   4.0011830000E-01
  8.8952410000E-01   9.0801480000E-01   4.6411060000E-01
  6.0447420000E-02   7.9824630000E-01   4.9464650000E-01
  8.5455300000E-01   8.8199930000E-02   5.7594010000E-01
  8.4355020000E-03   9.8167030000E-01   3.4193280000E-01
  8.6201330000E-01   7.4132420000E-02   2.6976070000E-01
  2.7370210000E-01   1.5850290000E-01   3.8044380000E-01
  6.3417840000E-01   9.5996770000E-01   8.1266370000E-01
  3.4328990000E-01   4.0459410000E-01   7.7493940000E-01
  4.8616760000E-01   3.7338800000E-01   6.3073350000E-01
  3.6023500000E-01   5.8655090000E-01   6.7362680000E-01
  9.6516930000E-01   5.2665050000E-01   7.2039150000E-01
  8.3364920000E-01   3.0865770000E-01   8.9090790000E-01
  2.2373130000E-01   6.3551710000E-01   9.2148840000E-01
  2.7576650000E-01   9.4512150000E-01   8.1826380000E-01
  4.9342380000E-01   2.7422590000E-01   4.9422770000E-03
  5.3783820000E-01   4.0166280000E-02   3.6189670000E-02
  3.2007860000E-01   1.4101890000E-01   1.1649350000E-01
  6.9701240000E-01   4.1132500000E-01   2.5626550000E-01
  6.0492330000E-01   5.8301580000E-01   1.8376410000E-01
  5.8511200000E-01   5.9099630000E-01   4.6492440000E-01
  5.0090990000E-01   7.5799480000E-01   3.8620090000E-01
  6.8442840000E-01   1.7924830000E-02   6.1956670000E-01
  8.4154820000E-01   2.2392930000E-01   5.3956590000E-01
  7.2519530000E-03   1.6377600000E-01   6.5343550000E-01
  8.5994430000E-01   2.3025480000E-01   3.3647040000E-01
  6.7280090000E-01   9.5604460000E-01   2.3529500000E-01
  9.5373900000E-01   1.2021410000E-01   1.8551160000E-01
  3.6440990000E-01   1.9187400000E-01   2.9428250000E-01
  3.8984210000E-01   1.1019230000E-01   4.3678660000E-01
  2.6469450000E-01   3.1646260000E-01   4.3957880000E-01
  4.1059310000E-02   2.4461920000E-01   9.5996650000E-01
  7.2758390000E-01   3.4308850000E-01   8.3437570000E-01
  9.7383550000E-01   7.0797550000E-01   4.7645980000E-02
  3.1610690000E-01   6.9268180000E-01   1.4113420000E-01
  1.1308070000E-01   6.8562480000E-01   3.7560630000E-01
  1.4474980000E-01   7.9386420000E-01   5.9832920000E-01
;
_tcod_database_code              20001925
_tcod_initial_cell_param_db_code 7104548
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/7104548.cif
_tcod_initial_coordinate_db_code 7104548
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/7104548.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.2022
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.37564
_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 9.9817730000E-01 4.0189320000E-02 9.0546240000E-01
C2 7.6161670000E-01 8.8662360000E-01 8.3163700000E-01
C3 7.0001980000E-01 6.6138750000E-01 7.8735630000E-01
C4 4.5764410000E-01 5.0007370000E-01 7.1159770000E-01
C5 8.7509440000E-01 5.5530600000E-01 8.1109770000E-01
C6 8.4256670000E-02 7.0646850000E-01 9.2095200000E-01
C7 1.9967250000E-01 9.5153630000E-01 9.1348060000E-01
C8 4.0194750000E-01 1.1146750000E-01 2.4708480000E-02
C9 1.1424710000E-01 7.0501740000E-01 1.4844370000E-01
C10 9.8756840000E-01 7.3482040000E-01 2.7157450000E-01
C11 7.1367520000E-01 5.8383600000E-01 2.6621070000E-01
C12 6.4604410000E-01 6.9989010000E-01 4.0011830000E-01
C13 8.8952410000E-01 9.0801480000E-01 4.6411060000E-01
C14 6.0447420000E-02 7.9824630000E-01 4.9464650000E-01
C15 8.5455300000E-01 8.8199930000E-02 5.7594010000E-01
C16 8.4355020000E-03 9.8167030000E-01 3.4193280000E-01
C17 8.6201330000E-01 7.4132420000E-02 2.6976070000E-01
C18 2.7370210000E-01 1.5850290000E-01 3.8044380000E-01
H1 6.3417840000E-01 9.5996770000E-01 8.1266370000E-01
H2 3.4328990000E-01 4.0459410000E-01 7.7493940000E-01
H3 4.8616760000E-01 3.7338800000E-01 6.3073350000E-01
H4 3.6023500000E-01 5.8655090000E-01 6.7362680000E-01
H5 9.6516930000E-01 5.2665050000E-01 7.2039150000E-01
H6 8.3364920000E-01 3.0865770000E-01 8.9090790000E-01
H7 2.2373130000E-01 6.3551710000E-01 9.2148840000E-01
H8 2.7576650000E-01 9.4512150000E-01 8.1826380000E-01
H9 4.9342380000E-01 2.7422590000E-01 4.9422770000E-03
H10 5.3783820000E-01 4.0166280000E-02 3.6189670000E-02
H11 3.2007860000E-01 1.4101890000E-01 1.1649350000E-01
H12 6.9701240000E-01 4.1132500000E-01 2.5626550000E-01
H13 6.0492330000E-01 5.8301580000E-01 1.8376410000E-01
H14 5.8511200000E-01 5.9099630000E-01 4.6492440000E-01
H15 5.0090990000E-01 7.5799480000E-01 3.8620090000E-01
H16 6.8442840000E-01 1.7924830000E-02 6.1956670000E-01
H17 8.4154820000E-01 2.2392930000E-01 5.3956590000E-01
H18 7.2519530000E-03 1.6377600000E-01 6.5343550000E-01
H19 8.5994430000E-01 2.3025480000E-01 3.3647040000E-01
H20 6.7280090000E-01 9.5604460000E-01 2.3529500000E-01
H21 9.5373900000E-01 1.2021410000E-01 1.8551160000E-01
H22 3.6440990000E-01 1.9187400000E-01 2.9428250000E-01
H23 3.8984210000E-01 1.1019230000E-01 4.3678660000E-01
H24 2.6469450000E-01 3.1646260000E-01 4.3957880000E-01
O1 4.1059310000E-02 2.4461920000E-01 9.5996650000E-01
O2 7.2758390000E-01 3.4308850000E-01 8.3437570000E-01
O3 9.7383550000E-01 7.0797550000E-01 4.7645980000E-02
O4 3.1610690000E-01 6.9268180000E-01 1.4113420000E-01
O5 1.1308070000E-01 6.8562480000E-01 3.7560630000E-01
O6 1.4474980000E-01 7.9386420000E-01 5.9832920000E-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
