#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001943.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_20001943
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            'C24 H22 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                117.642738797719
_cell_angle_beta                 105.093940911446
_cell_angle_gamma                98.7677747068581
_cell_formula_units_Z            1
_cell_length_a                   7.39528273611246
_cell_length_b                   8.16597870095399
_cell_length_c                   8.29038417644768
_cell_volume                     405.767
_journal_article_reference       014106
_cod_data_source_file            'data_0138.poscar.cif'
_tcod_computation_log_file
;cod-2232897       6.7750284E+00 2.9036000E+00 3.3121000E+00 4.9493800E-01 3.8070380E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  7.3951620000E+00   3.0721230000E-02   2.9016320000E-02
 -1.2783000000E+00   8.0653010000E+00   8.7768920000E-03
 -2.1678490000E+00  -4.2453670000E+00   6.7829020000E+00
C   H   O  
 24  22   4
Direct
  2.4609660000E-01   8.9625030000E-01   5.1319650000E-01
  7.5390340000E-01   1.0374970000E-01   4.8680350000E-01
  6.0916990000E-02   8.2134860000E-01   3.3536720000E-01
  9.3908300000E-01   1.7865140000E-01   6.6463280000E-01
  9.4400040000E-01   6.1190250000E-01   2.2144030000E-01
  5.5999610000E-02   3.8809750000E-01   7.7855970000E-01
  9.9408820000E-01   4.7993670000E-01   2.7533410000E-01
  5.9117730000E-03   5.2006330000E-01   7.2466590000E-01
  8.8832980000E-01   2.8094790000E-01   1.5790600000E-01
  1.1167020000E-01   7.1905210000E-01   8.4209400000E-01
  7.2934020000E-01   2.1110850000E-01   9.8117110000E-01
  2.7065980000E-01   7.8889150000E-01   1.8828910000E-02
  6.7432070000E-01   3.4232910000E-01   9.2826780000E-01
  3.2567930000E-01   6.5767090000E-01   7.1732210000E-02
  7.8089190000E-01   5.3877420000E-01   4.6343600000E-02
  2.1910810000E-01   4.6122580000E-01   9.5365640000E-01
  6.8228060000E-01   8.6912260000E-01   8.7798830000E-01
  3.1771940000E-01   1.3087740000E-01   1.2201170000E-01
  5.8696510000E-01   6.7858220000E-01   6.8290120000E-01
  4.1303490000E-01   3.2141780000E-01   3.1709880000E-01
  6.3737940000E-01   6.5531900000E-01   5.2372280000E-01
  3.6262060000E-01   3.4468100000E-01   4.7627720000E-01
  5.5071170000E-01   4.7859910000E-01   3.4334130000E-01
  4.4928830000E-01   5.2140090000E-01   6.5665870000E-01
  2.9747000000E-01   5.4725240000E-02   5.9673970000E-01
  7.0253000000E-01   9.4527470000E-01   4.0326030000E-01
  3.6190510000E-01   8.4371950000E-01   4.6659550000E-01
  6.3809490000E-01   1.5628050000E-01   5.3340450000E-01
  2.2290090000E-01   8.4609840000E-01   6.0951810000E-01
  7.7709910000E-01   1.5390160000E-01   3.9048190000E-01
  1.1745670000E-01   5.3123420000E-01   4.0972340000E-01
  8.8254330000E-01   4.6876580000E-01   5.9027660000E-01
  9.2955920000E-01   1.8317150000E-01   2.0388040000E-01
  7.0440780000E-02   8.1682850000E-01   7.9611960000E-01
  5.4986140000E-01   2.8667550000E-01   7.9336240000E-01
  4.5013860000E-01   7.1332450000E-01   2.0663760000E-01
  7.4194870000E-01   6.3941970000E-01   4.4828060000E-03
  2.5805130000E-01   3.6058030000E-01   9.9551720000E-01
  6.4015940000E-01   8.6491200000E-01   9.9322030000E-01
  3.5984060000E-01   1.3508800000E-01   6.7797580000E-03
  8.4291180000E-01   9.1151310000E-01   9.2647740000E-01
  1.5708820000E-01   8.8486850000E-02   7.3522630000E-02
  7.4694060000E-01   7.7455670000E-01   5.4328090000E-01
  2.5305940000E-01   2.2544330000E-01   4.5671910000E-01
  5.9023490000E-01   4.6318720000E-01   2.2193570000E-01
  4.0976510000E-01   5.3681280000E-01   7.7806430000E-01
  6.1695990000E-01   1.9290360000E-02   8.5005520000E-01
  3.8304010000E-01   9.8070970000E-01   1.4994480000E-01
  1.1281670000E-02   9.3277050000E-01   2.8121750000E-01
  9.8871830000E-01   6.7229510000E-02   7.1878250000E-01
;
_tcod_database_code              20001943
_tcod_initial_cell_param_db_code 2232897
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2232897.cif
_tcod_initial_coordinate_db_code 2232897
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2232897.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.9036
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.807038
_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 2.4609660000E-01 8.9625030000E-01 5.1319650000E-01
C2 7.5390340000E-01 1.0374970000E-01 4.8680350000E-01
C3 6.0916990000E-02 8.2134860000E-01 3.3536720000E-01
C4 9.3908300000E-01 1.7865140000E-01 6.6463280000E-01
C5 9.4400040000E-01 6.1190250000E-01 2.2144030000E-01
C6 5.5999610000E-02 3.8809750000E-01 7.7855970000E-01
C7 9.9408820000E-01 4.7993670000E-01 2.7533410000E-01
C8 5.9117730000E-03 5.2006330000E-01 7.2466590000E-01
C9 8.8832980000E-01 2.8094790000E-01 1.5790600000E-01
C10 1.1167020000E-01 7.1905210000E-01 8.4209400000E-01
C11 7.2934020000E-01 2.1110850000E-01 9.8117110000E-01
C12 2.7065980000E-01 7.8889150000E-01 1.8828910000E-02
C13 6.7432070000E-01 3.4232910000E-01 9.2826780000E-01
C14 3.2567930000E-01 6.5767090000E-01 7.1732210000E-02
C15 7.8089190000E-01 5.3877420000E-01 4.6343600000E-02
C16 2.1910810000E-01 4.6122580000E-01 9.5365640000E-01
C17 6.8228060000E-01 8.6912260000E-01 8.7798830000E-01
C18 3.1771940000E-01 1.3087740000E-01 1.2201170000E-01
C19 5.8696510000E-01 6.7858220000E-01 6.8290120000E-01
C20 4.1303490000E-01 3.2141780000E-01 3.1709880000E-01
C21 6.3737940000E-01 6.5531900000E-01 5.2372280000E-01
C22 3.6262060000E-01 3.4468100000E-01 4.7627720000E-01
C23 5.5071170000E-01 4.7859910000E-01 3.4334130000E-01
C24 4.4928830000E-01 5.2140090000E-01 6.5665870000E-01
H1 2.9747000000E-01 5.4725240000E-02 5.9673970000E-01
H2 7.0253000000E-01 9.4527470000E-01 4.0326030000E-01
H3 3.6190510000E-01 8.4371950000E-01 4.6659550000E-01
H4 6.3809490000E-01 1.5628050000E-01 5.3340450000E-01
H5 2.2290090000E-01 8.4609840000E-01 6.0951810000E-01
H6 7.7709910000E-01 1.5390160000E-01 3.9048190000E-01
H7 1.1745670000E-01 5.3123420000E-01 4.0972340000E-01
H8 8.8254330000E-01 4.6876580000E-01 5.9027660000E-01
H9 9.2955920000E-01 1.8317150000E-01 2.0388040000E-01
H10 7.0440780000E-02 8.1682850000E-01 7.9611960000E-01
H11 5.4986140000E-01 2.8667550000E-01 7.9336240000E-01
H12 4.5013860000E-01 7.1332450000E-01 2.0663760000E-01
H13 7.4194870000E-01 6.3941970000E-01 4.4828060000E-03
H14 2.5805130000E-01 3.6058030000E-01 9.9551720000E-01
H15 6.4015940000E-01 8.6491200000E-01 9.9322030000E-01
H16 3.5984060000E-01 1.3508800000E-01 6.7797580000E-03
H17 8.4291180000E-01 9.1151310000E-01 9.2647740000E-01
H18 1.5708820000E-01 8.8486850000E-02 7.3522630000E-02
H19 7.4694060000E-01 7.7455670000E-01 5.4328090000E-01
H20 2.5305940000E-01 2.2544330000E-01 4.5671910000E-01
H21 5.9023490000E-01 4.6318720000E-01 2.2193570000E-01
H22 4.0976510000E-01 5.3681280000E-01 7.7806430000E-01
O1 6.1695990000E-01 1.9290360000E-02 8.5005520000E-01
O2 3.8304010000E-01 9.8070970000E-01 1.4994480000E-01
O3 1.1281670000E-02 9.3277050000E-01 2.8121750000E-01
O4 9.8871830000E-01 6.7229510000E-02 7.1878250000E-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
