#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001936.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_20001936
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 O4'
_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                 103.11291871993
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.22946264506742
_cell_length_b                   8.340568
_cell_length_c                   7.96211379236444
_cell_volume                     402.903
_journal_article_reference       014106
_cod_data_source_file            'data_0131.poscar.cif'
_tcod_computation_log_file
;cod-7216974       6.2421134E+00 3.3073000E+00 2.9113600E+00 3.4289800E-01 3.2542580E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.2287580000E+00   0.0000000000E+00  -9.3694310000E-02
  0.0000000000E+00   8.3405680000E+00   0.0000000000E+00
 -1.6895360000E+00   0.0000000000E+00   7.7807920000E+00
C   H   O  
 20  28   4
Direct
  5.1684430000E-02   9.1769070000E-01   8.6284340000E-01
  9.4831560000E-01   8.2309300000E-02   1.3715660000E-01
  4.4831560000E-01   4.1769070000E-01   6.3715660000E-01
  5.5168440000E-01   5.8230930000E-01   3.6284340000E-01
  2.9654710000E-01   7.5265940000E-01   7.3930040000E-01
  7.0345290000E-01   2.4734060000E-01   2.6069960000E-01
  2.0345290000E-01   2.5265940000E-01   7.6069960000E-01
  7.9654710000E-01   7.4734060000E-01   2.3930040000E-01
  8.5672720000E-01   8.1165740000E-03   8.3454190000E-01
  1.4327280000E-01   9.9188340000E-01   1.6545810000E-01
  6.4327280000E-01   5.0811660000E-01   6.6545810000E-01
  3.5672720000E-01   4.9188340000E-01   3.3454190000E-01
  7.1433610000E-01   2.2243590000E-02   6.5528350000E-01
  2.8566390000E-01   9.7775640000E-01   3.4471650000E-01
  7.8566390000E-01   5.2224360000E-01   8.4471650000E-01
  2.1433610000E-01   4.7775640000E-01   1.5528350000E-01
  8.0599110000E-01   9.0332550000E-02   9.7393510000E-01
  1.9400890000E-01   9.0966740000E-01   2.6064930000E-02
  6.9400890000E-01   5.9033260000E-01   5.2606490000E-01
  3.0599110000E-01   4.0966740000E-01   4.7393510000E-01
  3.0338900000E-01   7.1460770000E-01   6.1032130000E-01
  6.9661100000E-01   2.8539230000E-01   3.8967870000E-01
  1.9661100000E-01   2.1460770000E-01   8.8967870000E-01
  8.0338900000E-01   7.8539230000E-01   1.1032130000E-01
  2.8970500000E-01   6.4860230000E-01   8.2163790000E-01
  7.1029500000E-01   3.5139770000E-01   1.7836210000E-01
  2.1029500000E-01   1.4860230000E-01   6.7836210000E-01
  7.8970500000E-01   8.5139770000E-01   3.2163790000E-01
  4.4113110000E-01   8.2557430000E-01   7.9572580000E-01
  5.5886890000E-01   1.7442570000E-01   2.0427420000E-01
  5.8868900000E-02   3.2557430000E-01   7.0427420000E-01
  9.4113110000E-01   6.7442570000E-01   2.9572580000E-01
  5.7675680000E-01   1.0324110000E-01   6.5400120000E-01
  4.2324320000E-01   8.9675890000E-01   3.4599880000E-01
  9.2324320000E-01   6.0324110000E-01   8.4599880000E-01
  7.6756840000E-02   3.9675890000E-01   1.5400120000E-01
  6.4957450000E-01   9.0541660000E-01   6.0616890000E-01
  3.5042550000E-01   9.4583390000E-02   3.9383110000E-01
  8.5042550000E-01   4.0541660000E-01   8.9383110000E-01
  1.4957450000E-01   5.9458340000E-01   1.0616890000E-01
  8.0945600000E-01   6.6906020000E-02   5.6489050000E-01
  1.9054400000E-01   9.3309400000E-01   4.3510950000E-01
  6.9054400000E-01   5.6690600000E-01   9.3510950000E-01
  3.0945600000E-01   4.3309400000E-01   6.4890530000E-02
  6.5699380000E-01   1.6163150000E-01   9.5107680000E-01
  3.4300620000E-01   8.3836850000E-01   4.8923180000E-02
  8.4300620000E-01   6.6163150000E-01   5.4892320000E-01
  1.5699380000E-01   3.3836850000E-01   4.5107680000E-01
  9.5936570000E-02   8.4630460000E-01   7.1625810000E-01
  9.0406340000E-01   1.5369540000E-01   2.8374190000E-01
  4.0406340000E-01   3.4630460000E-01   7.8374190000E-01
  5.9593660000E-01   6.5369540000E-01   2.1625810000E-01
;
_tcod_database_code              20001936
_tcod_initial_cell_param_db_code 7216974
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/7216974.cif
_tcod_initial_coordinate_db_code 7216974
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/7216974.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.3073
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.254258
_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 5.1684430000E-02 9.1769070000E-01 8.6284340000E-01
C2 9.4831560000E-01 8.2309300000E-02 1.3715660000E-01
C3 4.4831560000E-01 4.1769070000E-01 6.3715660000E-01
C4 5.5168440000E-01 5.8230930000E-01 3.6284340000E-01
C5 2.9654710000E-01 7.5265940000E-01 7.3930040000E-01
C6 7.0345290000E-01 2.4734060000E-01 2.6069960000E-01
C7 2.0345290000E-01 2.5265940000E-01 7.6069960000E-01
C8 7.9654710000E-01 7.4734060000E-01 2.3930040000E-01
C9 8.5672720000E-01 8.1165740000E-03 8.3454190000E-01
C10 1.4327280000E-01 9.9188340000E-01 1.6545810000E-01
C11 6.4327280000E-01 5.0811660000E-01 6.6545810000E-01
C12 3.5672720000E-01 4.9188340000E-01 3.3454190000E-01
C13 7.1433610000E-01 2.2243590000E-02 6.5528350000E-01
C14 2.8566390000E-01 9.7775640000E-01 3.4471650000E-01
C15 7.8566390000E-01 5.2224360000E-01 8.4471650000E-01
C16 2.1433610000E-01 4.7775640000E-01 1.5528350000E-01
C17 8.0599110000E-01 9.0332550000E-02 9.7393510000E-01
C18 1.9400890000E-01 9.0966740000E-01 2.6064930000E-02
C19 6.9400890000E-01 5.9033260000E-01 5.2606490000E-01
C20 3.0599110000E-01 4.0966740000E-01 4.7393510000E-01
H1 3.0338900000E-01 7.1460770000E-01 6.1032130000E-01
H2 6.9661100000E-01 2.8539230000E-01 3.8967870000E-01
H3 1.9661100000E-01 2.1460770000E-01 8.8967870000E-01
H4 8.0338900000E-01 7.8539230000E-01 1.1032130000E-01
H5 2.8970500000E-01 6.4860230000E-01 8.2163790000E-01
H6 7.1029500000E-01 3.5139770000E-01 1.7836210000E-01
H7 2.1029500000E-01 1.4860230000E-01 6.7836210000E-01
H8 7.8970500000E-01 8.5139770000E-01 3.2163790000E-01
H9 4.4113110000E-01 8.2557430000E-01 7.9572580000E-01
H10 5.5886890000E-01 1.7442570000E-01 2.0427420000E-01
H11 5.8868900000E-02 3.2557430000E-01 7.0427420000E-01
H12 9.4113110000E-01 6.7442570000E-01 2.9572580000E-01
H13 5.7675680000E-01 1.0324110000E-01 6.5400120000E-01
H14 4.2324320000E-01 8.9675890000E-01 3.4599880000E-01
H15 9.2324320000E-01 6.0324110000E-01 8.4599880000E-01
H16 7.6756840000E-02 3.9675890000E-01 1.5400120000E-01
H17 6.4957450000E-01 9.0541660000E-01 6.0616890000E-01
H18 3.5042550000E-01 9.4583390000E-02 3.9383110000E-01
H19 8.5042550000E-01 4.0541660000E-01 8.9383110000E-01
H20 1.4957450000E-01 5.9458340000E-01 1.0616890000E-01
H21 8.0945600000E-01 6.6906020000E-02 5.6489050000E-01
H22 1.9054400000E-01 9.3309400000E-01 4.3510950000E-01
H23 6.9054400000E-01 5.6690600000E-01 9.3510950000E-01
H24 3.0945600000E-01 4.3309400000E-01 6.4890530000E-02
H25 6.5699380000E-01 1.6163150000E-01 9.5107680000E-01
H26 3.4300620000E-01 8.3836850000E-01 4.8923180000E-02
H27 8.4300620000E-01 6.6163150000E-01 5.4892320000E-01
H28 1.5699380000E-01 3.3836850000E-01 4.5107680000E-01
O1 9.5936570000E-02 8.4630460000E-01 7.1625810000E-01
O2 9.0406340000E-01 1.5369540000E-01 2.8374190000E-01
O3 4.0406340000E-01 3.4630460000E-01 7.8374190000E-01
O4 5.9593660000E-01 6.5369540000E-01 2.1625810000E-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
