#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001890.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_20001890
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 H14 O2'
_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                70.2024880512582
_cell_angle_beta                 82.0310873357706
_cell_angle_gamma                61.4045969820309
_cell_formula_units_Z            1
_cell_length_a                   6.20221563897365
_cell_length_b                   7.0825568351908
_cell_length_c                   8.61846134907235
_cell_volume                     312.635
_journal_article_reference       014106
_cod_data_source_file            'data_0085.poscar.cif'
_tcod_computation_log_file
;cod-2000642       7.1266103E+00 2.2930000E+00 3.4840100E+00 4.2693400E-01 3.9109440E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.1955750000E+00   2.8686170000E-01  -6.2941860000E-03
  3.0986670000E+00   6.3686000000E+00   4.2522780000E-02
  1.0809170000E+00   2.6661210000E+00   8.1241180000E+00
C   H   O  
 20  14   2
Direct
  6.4876460000E-01   9.0973630000E-01   6.4108660000E-01
  3.5123540000E-01   9.0263870000E-02   3.5891330000E-01
  5.2018760000E-01   8.0331860000E-01   6.2189730000E-01
  4.7981250000E-01   1.9668160000E-01   3.7810260000E-01
  3.7205310000E-01   8.9045100000E-01   4.8048210000E-01
  6.2794700000E-01   1.0954920000E-01   5.1951770000E-01
  2.4320150000E-01   7.6402230000E-01   4.6727250000E-01
  7.5679840000E-01   2.3597760000E-01   5.3272770000E-01
  1.9880880000E-01   7.6391130000E-01   3.0217130000E-01
  8.0119120000E-01   2.3608870000E-01   6.9782870000E-01
  1.9280050000E-02   7.0642960000E-01   2.8055000000E-01
  9.8071990000E-01   2.9357030000E-01   7.1945010000E-01
  9.9748800000E-01   6.8013080000E-01   1.3105900000E-01
  2.5119940000E-03   3.1986900000E-01   8.6894120000E-01
  1.5355240000E-01   7.1009640000E-01   1.6767900000E-03
  8.4644750000E-01   2.8990340000E-01   9.9832330000E-01
  3.3199550000E-01   7.6698890000E-01   2.2996530000E-02
  6.6800450000E-01   2.3301100000E-01   9.7700350000E-01
  3.5465020000E-01   7.9389200000E-01   1.7139530000E-01
  6.4534980000E-01   2.0610790000E-01   8.2860470000E-01
  7.7027070000E-01   8.3457060000E-01   7.4760510000E-01
  2.2972940000E-01   1.6542950000E-01   2.5239470000E-01
  5.3418610000E-01   6.5021730000E-01   7.1461180000E-01
  4.6581400000E-01   3.4978290000E-01   2.8538800000E-01
  9.0348690000E-01   6.7618560000E-01   3.8196290000E-01
  9.6513080000E-02   3.2381440000E-01   6.1803730000E-01
  8.6176310000E-01   6.3187110000E-01   1.1678720000E-01
  1.3823680000E-01   3.6812870000E-01   8.8321290000E-01
  1.3864510000E-01   6.8879530000E-01   8.8523580000E-01
  8.6135480000E-01   3.1120460000E-01   1.1476440000E-01
  4.5481080000E-01   7.8886160000E-01   9.2471340000E-01
  5.4518910000E-01   2.1113830000E-01   7.5286610000E-02
  4.9910280000E-01   8.3005500000E-01   1.8777340000E-01
  5.0089720000E-01   1.6994490000E-01   8.1222650000E-01
  1.8451630000E-01   6.5140050000E-01   5.9533930000E-01
  8.1548380000E-01   3.4860010000E-01   4.0466050000E-01
;
_tcod_database_code              20001890
_tcod_initial_cell_param_db_code 2000642
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2000642.cif
_tcod_initial_coordinate_db_code 2000642
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2000642.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.293
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.910944
_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 6.4876460000E-01 9.0973630000E-01 6.4108660000E-01
C2 3.5123540000E-01 9.0263870000E-02 3.5891330000E-01
C3 5.2018760000E-01 8.0331860000E-01 6.2189730000E-01
C4 4.7981250000E-01 1.9668160000E-01 3.7810260000E-01
C5 3.7205310000E-01 8.9045100000E-01 4.8048210000E-01
C6 6.2794700000E-01 1.0954920000E-01 5.1951770000E-01
C7 2.4320150000E-01 7.6402230000E-01 4.6727250000E-01
C8 7.5679840000E-01 2.3597760000E-01 5.3272770000E-01
C9 1.9880880000E-01 7.6391130000E-01 3.0217130000E-01
C10 8.0119120000E-01 2.3608870000E-01 6.9782870000E-01
C11 1.9280050000E-02 7.0642960000E-01 2.8055000000E-01
C12 9.8071990000E-01 2.9357030000E-01 7.1945010000E-01
C13 9.9748800000E-01 6.8013080000E-01 1.3105900000E-01
C14 2.5119940000E-03 3.1986900000E-01 8.6894120000E-01
C15 1.5355240000E-01 7.1009640000E-01 1.6767900000E-03
C16 8.4644750000E-01 2.8990340000E-01 9.9832330000E-01
C17 3.3199550000E-01 7.6698890000E-01 2.2996530000E-02
C18 6.6800450000E-01 2.3301100000E-01 9.7700350000E-01
C19 3.5465020000E-01 7.9389200000E-01 1.7139530000E-01
C20 6.4534980000E-01 2.0610790000E-01 8.2860470000E-01
H1 7.7027070000E-01 8.3457060000E-01 7.4760510000E-01
H2 2.2972940000E-01 1.6542950000E-01 2.5239470000E-01
H3 5.3418610000E-01 6.5021730000E-01 7.1461180000E-01
H4 4.6581400000E-01 3.4978290000E-01 2.8538800000E-01
H5 9.0348690000E-01 6.7618560000E-01 3.8196290000E-01
H6 9.6513080000E-02 3.2381440000E-01 6.1803730000E-01
H7 8.6176310000E-01 6.3187110000E-01 1.1678720000E-01
H8 1.3823680000E-01 3.6812870000E-01 8.8321290000E-01
H9 1.3864510000E-01 6.8879530000E-01 8.8523580000E-01
H10 8.6135480000E-01 3.1120460000E-01 1.1476440000E-01
H11 4.5481080000E-01 7.8886160000E-01 9.2471340000E-01
H12 5.4518910000E-01 2.1113830000E-01 7.5286610000E-02
H13 4.9910280000E-01 8.3005500000E-01 1.8777340000E-01
H14 5.0089720000E-01 1.6994490000E-01 8.1222650000E-01
O1 1.8451630000E-01 6.5140050000E-01 5.9533930000E-01
O2 8.1548380000E-01 3.4860010000E-01 4.0466050000E-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
