#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001950.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_20001950
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 H20 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                 111.812281956571
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.10563640210085
_cell_length_b                   10.27162
_cell_length_c                   6.43125895720807
_cell_volume                     374.459
_journal_article_reference       014106
_cod_data_source_file            'data_0145.poscar.cif'
_tcod_computation_log_file
;cod-2228604       6.5424634E+00 3.4009000E+00 2.8690400E+00 7.8249000E-01 3.6515300E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.1025590000E+00   0.0000000000E+00   1.9382860000E-01
  0.0000000000E+00   1.0271620000E+01   0.0000000000E+00
 -2.5779870000E+00   0.0000000000E+00   5.8919500000E+00
C   H   O  
 18  20   8
Direct
  7.0272380000E-01   6.0291130000E-01   4.3182640000E-01
  2.9727620000E-01   1.0291130000E-01   5.6817360000E-01
  4.9629500000E-01   5.3456550000E-01   4.0047010000E-01
  5.0370500000E-01   3.4565520000E-02   5.9952990000E-01
  4.0323970000E-01   5.2884150000E-01   5.6882720000E-01
  5.9676030000E-01   2.8841550000E-02   4.3117280000E-01
  5.1722180000E-01   5.9525990000E-01   7.6943770000E-01
  4.8277820000E-01   9.5259890000E-02   2.3056230000E-01
  7.2549030000E-01   6.6378200000E-01   8.0250330000E-01
  2.7450970000E-01   1.6378200000E-01   1.9749670000E-01
  8.1954770000E-01   6.6561420000E-01   6.3505560000E-01
  1.8045230000E-01   1.6561420000E-01   3.6494440000E-01
  7.9531580000E-02   7.4709090000E-01   9.6503820000E-02
  9.2046840000E-01   2.4709090000E-01   9.0349620000E-01
  1.4439330000E-01   7.9681550000E-01   3.3568810000E-01
  8.5560670000E-01   2.9681550000E-01   6.6431190000E-01
  1.7334540000E-01   8.4390890000E-01   9.7024300000E-01
  8.2665460000E-01   3.4390890000E-01   2.9757010000E-02
  4.6914220000E-01   8.8239680000E-01   9.2923020000E-01
  5.3085780000E-01   3.8239680000E-01   7.0769870000E-02
  2.2713990000E-01   4.4208520000E-01   1.7543860000E-01
  7.7286010000E-01   9.4208520000E-01   8.2456140000E-01
  7.7026000000E-01   6.0633740000E-01   2.9866330000E-01
  2.2974000000E-01   1.0633740000E-01   7.0133670000E-01
  2.4438240000E-01   4.7322180000E-01   5.4433670000E-01
  7.5561760000E-01   9.7322180000E-01   4.5566330000E-01
  4.4773310000E-01   5.9278230000E-01   9.0119010000E-01
  5.5226690000E-01   9.2782350000E-02   9.8809890000E-02
  9.8065950000E-01   7.1701470000E-01   6.5851000000E-01
  1.9340460000E-02   2.1701470000E-01   3.4149000000E-01
  1.6011380000E-01   6.5288810000E-01   9.2789570000E-02
  8.3988620000E-01   1.5288810000E-01   9.0721040000E-01
  9.7961360000E-02   7.2342880000E-01   4.3287980000E-01
  9.0203860000E-01   2.2342880000E-01   5.6712020000E-01
  4.9895590000E-02   8.8736270000E-01   3.3522140000E-01
  9.5010440000E-01   3.8736270000E-01   6.6477860000E-01
  3.3362130000E-01   8.1410590000E-01   4.1200360000E-01
  6.6637870000E-01   3.1410590000E-01   5.8799640000E-01
  3.9895430000E-01   8.2047440000E-01   9.5122060000E-03
  6.0104570000E-01   3.2047440000E-01   9.9048780000E-01
  3.8991380000E-01   4.7091330000E-01   1.9554280000E-01
  6.1008620000E-01   9.7091330000E-01   8.0445720000E-01
  8.2560620000E-01   7.3315520000E-01   3.4150580000E-03
  1.7439380000E-01   2.3315520000E-01   9.9658490000E-01
  5.7426160000E-02   9.3394370000E-01   8.5166510000E-01
  9.4257380000E-01   4.3394370000E-01   1.4833490000E-01
;
_tcod_database_code              20001950
_tcod_initial_cell_param_db_code 2228604
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2228604.cif
_tcod_initial_coordinate_db_code 2228604
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2228604.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.4009
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.65153
_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 7.0272380000E-01 6.0291130000E-01 4.3182640000E-01
C2 2.9727620000E-01 1.0291130000E-01 5.6817360000E-01
C3 4.9629500000E-01 5.3456550000E-01 4.0047010000E-01
C4 5.0370500000E-01 3.4565520000E-02 5.9952990000E-01
C5 4.0323970000E-01 5.2884150000E-01 5.6882720000E-01
C6 5.9676030000E-01 2.8841550000E-02 4.3117280000E-01
C7 5.1722180000E-01 5.9525990000E-01 7.6943770000E-01
C8 4.8277820000E-01 9.5259890000E-02 2.3056230000E-01
C9 7.2549030000E-01 6.6378200000E-01 8.0250330000E-01
C10 2.7450970000E-01 1.6378200000E-01 1.9749670000E-01
C11 8.1954770000E-01 6.6561420000E-01 6.3505560000E-01
C12 1.8045230000E-01 1.6561420000E-01 3.6494440000E-01
C13 7.9531580000E-02 7.4709090000E-01 9.6503820000E-02
C14 9.2046840000E-01 2.4709090000E-01 9.0349620000E-01
C15 1.4439330000E-01 7.9681550000E-01 3.3568810000E-01
C16 8.5560670000E-01 2.9681550000E-01 6.6431190000E-01
C17 1.7334540000E-01 8.4390890000E-01 9.7024300000E-01
C18 8.2665460000E-01 3.4390890000E-01 2.9757010000E-02
H1 4.6914220000E-01 8.8239680000E-01 9.2923020000E-01
H2 5.3085780000E-01 3.8239680000E-01 7.0769870000E-02
H3 2.2713990000E-01 4.4208520000E-01 1.7543860000E-01
H4 7.7286010000E-01 9.4208520000E-01 8.2456140000E-01
H5 7.7026000000E-01 6.0633740000E-01 2.9866330000E-01
H6 2.2974000000E-01 1.0633740000E-01 7.0133670000E-01
H7 2.4438240000E-01 4.7322180000E-01 5.4433670000E-01
H8 7.5561760000E-01 9.7322180000E-01 4.5566330000E-01
H9 4.4773310000E-01 5.9278230000E-01 9.0119010000E-01
H10 5.5226690000E-01 9.2782350000E-02 9.8809890000E-02
H11 9.8065950000E-01 7.1701470000E-01 6.5851000000E-01
H12 1.9340460000E-02 2.1701470000E-01 3.4149000000E-01
H13 1.6011380000E-01 6.5288810000E-01 9.2789570000E-02
H14 8.3988620000E-01 1.5288810000E-01 9.0721040000E-01
H15 9.7961360000E-02 7.2342880000E-01 4.3287980000E-01
H16 9.0203860000E-01 2.2342880000E-01 5.6712020000E-01
H17 4.9895590000E-02 8.8736270000E-01 3.3522140000E-01
H18 9.5010440000E-01 3.8736270000E-01 6.6477860000E-01
H19 3.3362130000E-01 8.1410590000E-01 4.1200360000E-01
H20 6.6637870000E-01 3.1410590000E-01 5.8799640000E-01
O1 3.9895430000E-01 8.2047440000E-01 9.5122060000E-03
O2 6.0104570000E-01 3.2047440000E-01 9.9048780000E-01
O3 3.8991380000E-01 4.7091330000E-01 1.9554280000E-01
O4 6.1008620000E-01 9.7091330000E-01 8.0445720000E-01
O5 8.2560620000E-01 7.3315520000E-01 3.4150580000E-03
O6 1.7439380000E-01 2.3315520000E-01 9.9658490000E-01
O7 5.7426160000E-02 9.3394370000E-01 8.5166510000E-01
O8 9.4257380000E-01 4.3394370000E-01 1.4833490000E-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
