#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001909.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_20001909
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 H28 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                90.0000012940147
_cell_angle_beta                 104.403929360535
_cell_angle_gamma                90.0000024151622
_cell_formula_units_Z            1
_cell_length_a                   7.92037991225294
_cell_length_b                   6.241846
_cell_length_c                   8.15382352689338
_cell_volume                     390.436
_journal_article_reference       014106
_cod_data_source_file            'data_0104.poscar.cif'
_tcod_computation_log_file
;cod-1508923       6.2779386E+00 3.1776000E+00 2.8377900E+00 4.0017600E-01 3.2379660E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  7.9201270000E+00  -1.6036560000E-07  -6.3295010000E-02
 -1.3758000000E-07   6.2418460000E+00  -1.0585910000E-07
 -1.9651380000E+00  -9.3258100000E-08   7.9134740000E+00
C   H   O  
 20  28   6
Direct
  8.6686700000E-02   3.0875690000E-01   1.4245490000E-01
  9.1331320000E-01   8.0875690000E-01   8.5754500000E-01
  4.1040500000E-01   2.8158140000E-01   2.2947870000E-01
  5.8959490000E-01   7.8158140000E-01   7.7052150000E-01
  4.1035980000E-01   3.7384280000E-01   5.6798410000E-02
  5.8964010000E-01   8.7384290000E-01   9.4320170000E-01
  2.6381220000E-01   2.8036310000E-01   9.1658200000E-01
  7.3618790000E-01   7.8036310000E-01   8.3418060000E-02
  2.5074600000E-01   3.8116890000E-01   7.4173390000E-01
  7.4925410000E-01   8.8116890000E-01   2.5826620000E-01
  9.8715250000E-02   2.7796000000E-01   6.1195770000E-01
  9.0128490000E-01   7.7795990000E-01   3.8804230000E-01
  9.2386600000E-01   3.0819000000E-01   6.5856510000E-01
  7.6134170000E-02   8.0819000000E-01   3.4143480000E-01
  9.3725010000E-01   3.0572410000E-01   8.4416600000E-01
  6.2749880000E-02   8.0572410000E-01   1.5583380000E-01
  9.1326870000E-02   2.9843010000E-01   9.6656970000E-01
  9.0867310000E-01   7.9843010000E-01   3.3430280000E-02
  5.4039930000E-01   3.9085630000E-01   3.7291080000E-01
  4.5960060000E-01   8.9085630000E-01   6.2708930000E-01
  8.0666880000E-01   3.2193980000E-01   9.1615710000E-03
  1.9333100000E-01   8.2193980000E-01   9.9083810000E-01
  5.3433490000E-01   3.2755450000E-01   4.9612800000E-01
  4.6566500000E-01   8.2755460000E-01   5.0387210000E-01
  5.1470410000E-01   5.6295130000E-01   3.7051190000E-01
  4.8529570000E-01   6.2951300000E-02   6.2948830000E-01
  6.7167880000E-01   3.6549540000E-01   3.5673450000E-01
  3.2832110000E-01   8.6549530000E-01   6.4326570000E-01
  4.2982830000E-01   1.0824290000E-01   2.3169700000E-01
  5.7017160000E-01   6.0824300000E-01   7.6830310000E-01
  3.9758260000E-01   5.4754800000E-01   6.2242140000E-02
  6.0241750000E-01   4.7548070000E-02   9.3775800000E-01
  5.3632040000E-01   3.3863120000E-01   3.0929150000E-02
  4.6367960000E-01   8.3863130000E-01   9.6907110000E-01
  2.9177460000E-01   1.0992560000E-01   9.0491180000E-01
  7.0822540000E-01   6.0992560000E-01   9.5088200000E-02
  2.3109470000E-01   5.5435190000E-01   7.4742800000E-01
  7.6890540000E-01   5.4351910000E-02   2.5257210000E-01
  3.7296130000E-01   3.5447870000E-01   7.0457490000E-01
  6.2703890000E-01   8.5447870000E-01   2.9542520000E-01
  1.2423240000E-01   1.0637020000E-01   6.0861900000E-01
  8.7576780000E-01   6.0637010000E-01   3.9138090000E-01
  8.8395570000E-02   3.4018360000E-01   4.8544790000E-01
  9.1160470000E-01   8.4018340000E-01   5.1455210000E-01
  8.3083130000E-01   1.8378370000E-01   5.9947940000E-01
  1.6916890000E-01   6.8378380000E-01   4.0052050000E-01
  8.6401350000E-01   4.6199720000E-01   6.1222720000E-01
  1.3598660000E-01   9.6199720000E-01   3.8777260000E-01
  7.7933900000E-01   3.1991900000E-01   8.8119190000E-01
  2.2066100000E-01   8.1991900000E-01   1.1880780000E-01
  9.4768400000E-01   3.2038040000E-01   1.9150060000E-01
  5.2315850000E-02   8.2038040000E-01   8.0849920000E-01
  2.3663910000E-01   3.1177280000E-01   2.6787200000E-01
  7.6336070000E-01   8.1177290000E-01   7.3212810000E-01
;
_tcod_database_code              20001909
_tcod_initial_cell_param_db_code 1508923
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/1508923.cif
_tcod_initial_coordinate_db_code 1508923
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/1508923.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.1776
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.237966
_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 8.6686700000E-02 3.0875690000E-01 1.4245490000E-01
C2 9.1331320000E-01 8.0875690000E-01 8.5754500000E-01
C3 4.1040500000E-01 2.8158140000E-01 2.2947870000E-01
C4 5.8959490000E-01 7.8158140000E-01 7.7052150000E-01
C5 4.1035980000E-01 3.7384280000E-01 5.6798410000E-02
C6 5.8964010000E-01 8.7384290000E-01 9.4320170000E-01
C7 2.6381220000E-01 2.8036310000E-01 9.1658200000E-01
C8 7.3618790000E-01 7.8036310000E-01 8.3418060000E-02
C9 2.5074600000E-01 3.8116890000E-01 7.4173390000E-01
C10 7.4925410000E-01 8.8116890000E-01 2.5826620000E-01
C11 9.8715250000E-02 2.7796000000E-01 6.1195770000E-01
C12 9.0128490000E-01 7.7795990000E-01 3.8804230000E-01
C13 9.2386600000E-01 3.0819000000E-01 6.5856510000E-01
C14 7.6134170000E-02 8.0819000000E-01 3.4143480000E-01
C15 9.3725010000E-01 3.0572410000E-01 8.4416600000E-01
C16 6.2749880000E-02 8.0572410000E-01 1.5583380000E-01
C17 9.1326870000E-02 2.9843010000E-01 9.6656970000E-01
C18 9.0867310000E-01 7.9843010000E-01 3.3430280000E-02
C19 5.4039930000E-01 3.9085630000E-01 3.7291080000E-01
C20 4.5960060000E-01 8.9085630000E-01 6.2708930000E-01
H1 8.0666880000E-01 3.2193980000E-01 9.1615710000E-03
H2 1.9333100000E-01 8.2193980000E-01 9.9083810000E-01
H3 5.3433490000E-01 3.2755450000E-01 4.9612800000E-01
H4 4.6566500000E-01 8.2755460000E-01 5.0387210000E-01
H5 5.1470410000E-01 5.6295130000E-01 3.7051190000E-01
H6 4.8529570000E-01 6.2951300000E-02 6.2948830000E-01
H7 6.7167880000E-01 3.6549540000E-01 3.5673450000E-01
H8 3.2832110000E-01 8.6549530000E-01 6.4326570000E-01
H9 4.2982830000E-01 1.0824290000E-01 2.3169700000E-01
H10 5.7017160000E-01 6.0824300000E-01 7.6830310000E-01
H11 3.9758260000E-01 5.4754800000E-01 6.2242140000E-02
H12 6.0241750000E-01 4.7548070000E-02 9.3775800000E-01
H13 5.3632040000E-01 3.3863120000E-01 3.0929150000E-02
H14 4.6367960000E-01 8.3863130000E-01 9.6907110000E-01
H15 2.9177460000E-01 1.0992560000E-01 9.0491180000E-01
H16 7.0822540000E-01 6.0992560000E-01 9.5088200000E-02
H17 2.3109470000E-01 5.5435190000E-01 7.4742800000E-01
H18 7.6890540000E-01 5.4351910000E-02 2.5257210000E-01
H19 3.7296130000E-01 3.5447870000E-01 7.0457490000E-01
H20 6.2703890000E-01 8.5447870000E-01 2.9542520000E-01
H21 1.2423240000E-01 1.0637020000E-01 6.0861900000E-01
H22 8.7576780000E-01 6.0637010000E-01 3.9138090000E-01
H23 8.8395570000E-02 3.4018360000E-01 4.8544790000E-01
H24 9.1160470000E-01 8.4018340000E-01 5.1455210000E-01
H25 8.3083130000E-01 1.8378370000E-01 5.9947940000E-01
H26 1.6916890000E-01 6.8378380000E-01 4.0052050000E-01
H27 8.6401350000E-01 4.6199720000E-01 6.1222720000E-01
H28 1.3598660000E-01 9.6199720000E-01 3.8777260000E-01
O1 7.7933900000E-01 3.1991900000E-01 8.8119190000E-01
O2 2.2066100000E-01 8.1991900000E-01 1.1880780000E-01
O3 9.4768400000E-01 3.2038040000E-01 1.9150060000E-01
O4 5.2315850000E-02 8.2038040000E-01 8.0849920000E-01
O5 2.3663910000E-01 3.1177280000E-01 2.6787200000E-01
O6 7.6336070000E-01 8.1177290000E-01 7.3212810000E-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
