#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001953.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_20001953
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            'C22 H20 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                95.0991556776783
_cell_angle_beta                 109.830817935225
_cell_angle_gamma                107.782419605265
_cell_formula_units_Z            1
_cell_length_a                   6.43618266688306
_cell_length_b                   6.87733496852253
_cell_length_c                   9.76879999026252
_cell_volume                     378.280
_journal_article_reference       014106
_cod_data_source_file            'data_0148.poscar.cif'
_tcod_computation_log_file
;cod-4501018       6.8070163E+00 2.2842000E+00 3.2011000E+00 3.9911000E-01 3.6002100E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.4305140000E+00   1.4336980000E-01  -2.2887140000E-01
 -2.2437990000E+00   6.5003310000E+00   9.3804090000E-02
 -2.9476280000E+00  -2.0671200000E+00   9.0811870000E+00
C   H   O  
 22  20   4
Direct
  3.9463760000E-01   2.4443280000E-01   6.3917040000E-01
  6.0536240000E-01   7.5556720000E-01   3.6082960000E-01
  1.9780830000E-01   9.2025460000E-01   4.4636080000E-01
  8.0219170000E-01   7.9745360000E-02   5.5363920000E-01
  2.9364670000E-01   1.3986770000E-01   4.9017190000E-01
  7.0635330000E-01   8.6013230000E-01   5.0982810000E-01
  2.0905320000E-01   8.0699580000E-01   5.6102710000E-01
  7.9094680000E-01   1.9300420000E-01   4.3897290000E-01
  9.5787560000E-02   8.2501890000E-01   2.8963470000E-01
  9.0421240000E-01   1.7498110000E-01   7.1036530000E-01
  1.0166640000E-01   9.5044010000E-01   1.8919090000E-01
  8.9833360000E-01   4.9559910000E-02   8.1080910000E-01
  2.0879120000E-01   1.7326980000E-01   2.3256670000E-01
  7.9120880000E-01   8.2673020000E-01   7.6743330000E-01
  4.0212930000E-01   1.3000180000E-01   7.5056070000E-01
  5.9787070000E-01   8.6999820000E-01   2.4943930000E-01
  3.0721010000E-01   9.0937690000E-01   7.0907450000E-01
  6.9278990000E-01   9.0623060000E-02   2.9092550000E-01
  5.1487900000E-01   2.3788710000E-01   9.1291320000E-01
  4.8512100000E-01   7.6211290000E-01   8.7086810000E-02
  9.8409270000E-01   5.9181900000E-01   2.3686510000E-01
  1.5907340000E-02   4.0818100000E-01   7.6313490000E-01
  4.7107090000E-01   4.1342390000E-01   6.6685300000E-01
  5.2892910000E-01   5.8657610000E-01   3.3314700000E-01
  1.4247940000E-01   6.3774400000E-01   5.3202970000E-01
  8.5752060000E-01   3.6225600000E-01   4.6797030000E-01
  2.6144310000E-02   8.8252250000E-01   7.1164050000E-02
  9.7385570000E-01   1.1747750000E-01   9.2883590000E-01
  3.1505190000E-01   8.1971300000E-01   7.9524650000E-01
  6.8494810000E-01   1.8028700000E-01   2.0475350000E-01
  5.7323490000E-01   4.0719770000E-01   9.2650280000E-01
  4.2676510000E-01   5.9280230000E-01   7.3497200000E-02
  6.6976310000E-01   1.9706270000E-01   9.6992210000E-01
  3.3023690000E-01   8.0293730000E-01   3.0077910000E-02
  3.9234410000E-01   1.8891630000E-01   9.6896720000E-01
  6.0765590000E-01   8.1108370000E-01   3.1032790000E-02
  9.4605490000E-01   5.4629110000E-01   1.1868860000E-01
  5.3945100000E-02   4.5370890000E-01   8.8131140000E-01
  8.1775240000E-01   5.3473410000E-01   2.5384900000E-01
  1.8224760000E-01   4.6526590000E-01   7.4615100000E-01
  9.9493580000E-02   5.1475570000E-01   2.9861450000E-01
  9.0050640000E-01   4.8524430000E-01   7.0138550000E-01
  2.3353510000E-01   2.9648100000E-01   1.4940780000E-01
  7.6646490000E-01   7.0351900000E-01   8.5059220000E-01
  2.9567100000E-01   2.6425920000E-01   3.8558650000E-01
  7.0432900000E-01   7.3574080000E-01   6.1441350000E-01
;
_tcod_database_code              20001953
_tcod_initial_cell_param_db_code 4501018
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4501018.cif
_tcod_initial_coordinate_db_code 4501018
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4501018.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.2842
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.60021
_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 3.9463760000E-01 2.4443280000E-01 6.3917040000E-01
C2 6.0536240000E-01 7.5556720000E-01 3.6082960000E-01
C3 1.9780830000E-01 9.2025460000E-01 4.4636080000E-01
C4 8.0219170000E-01 7.9745360000E-02 5.5363920000E-01
C5 2.9364670000E-01 1.3986770000E-01 4.9017190000E-01
C6 7.0635330000E-01 8.6013230000E-01 5.0982810000E-01
C7 2.0905320000E-01 8.0699580000E-01 5.6102710000E-01
C8 7.9094680000E-01 1.9300420000E-01 4.3897290000E-01
C9 9.5787560000E-02 8.2501890000E-01 2.8963470000E-01
C10 9.0421240000E-01 1.7498110000E-01 7.1036530000E-01
C11 1.0166640000E-01 9.5044010000E-01 1.8919090000E-01
C12 8.9833360000E-01 4.9559910000E-02 8.1080910000E-01
C13 2.0879120000E-01 1.7326980000E-01 2.3256670000E-01
C14 7.9120880000E-01 8.2673020000E-01 7.6743330000E-01
C15 4.0212930000E-01 1.3000180000E-01 7.5056070000E-01
C16 5.9787070000E-01 8.6999820000E-01 2.4943930000E-01
C17 3.0721010000E-01 9.0937690000E-01 7.0907450000E-01
C18 6.9278990000E-01 9.0623060000E-02 2.9092550000E-01
C19 5.1487900000E-01 2.3788710000E-01 9.1291320000E-01
C20 4.8512100000E-01 7.6211290000E-01 8.7086810000E-02
C21 9.8409270000E-01 5.9181900000E-01 2.3686510000E-01
C22 1.5907340000E-02 4.0818100000E-01 7.6313490000E-01
H1 4.7107090000E-01 4.1342390000E-01 6.6685300000E-01
H2 5.2892910000E-01 5.8657610000E-01 3.3314700000E-01
H3 1.4247940000E-01 6.3774400000E-01 5.3202970000E-01
H4 8.5752060000E-01 3.6225600000E-01 4.6797030000E-01
H5 2.6144310000E-02 8.8252250000E-01 7.1164050000E-02
H6 9.7385570000E-01 1.1747750000E-01 9.2883590000E-01
H7 3.1505190000E-01 8.1971300000E-01 7.9524650000E-01
H8 6.8494810000E-01 1.8028700000E-01 2.0475350000E-01
H9 5.7323490000E-01 4.0719770000E-01 9.2650280000E-01
H10 4.2676510000E-01 5.9280230000E-01 7.3497200000E-02
H11 6.6976310000E-01 1.9706270000E-01 9.6992210000E-01
H12 3.3023690000E-01 8.0293730000E-01 3.0077910000E-02
H13 3.9234410000E-01 1.8891630000E-01 9.6896720000E-01
H14 6.0765590000E-01 8.1108370000E-01 3.1032790000E-02
H15 9.4605490000E-01 5.4629110000E-01 1.1868860000E-01
H16 5.3945100000E-02 4.5370890000E-01 8.8131140000E-01
H17 8.1775240000E-01 5.3473410000E-01 2.5384900000E-01
H18 1.8224760000E-01 4.6526590000E-01 7.4615100000E-01
H19 9.9493580000E-02 5.1475570000E-01 2.9861450000E-01
H20 9.0050640000E-01 4.8524430000E-01 7.0138550000E-01
O1 2.3353510000E-01 2.9648100000E-01 1.4940780000E-01
O2 7.6646490000E-01 7.0351900000E-01 8.5059220000E-01
O3 2.9567100000E-01 2.6425920000E-01 3.8558650000E-01
O4 7.0432900000E-01 7.3574080000E-01 6.1441350000E-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
