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#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001891.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_20001891
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            'C8 H10 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                96.411553965346
_cell_angle_beta                 101.515602682743
_cell_angle_gamma                96.2467628416293
_cell_formula_units_Z            1
_cell_length_a                   5.1992606605066
_cell_length_b                   5.57437475985
_cell_length_c                   6.19601174163931
_cell_volume                     173.269
_journal_article_reference       014106
_cod_data_source_file            'data_0086.poscar.cif'
_tcod_computation_log_file
;cod-4113700       6.3878821E+00 2.0625000E+00 3.4013700E+00 7.7182500E-01 4.1731950E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.1887270000E+00  -7.9491530000E-02   3.2109910000E-01
 -5.1368970000E-01   5.5487130000E+00  -1.4683630000E-01
 -1.6176660000E+00  -6.8763550000E-01   5.9414540000E+00
C   H   O  
  8  10   4
Direct
  9.3974080000E-01   3.4273160000E-01   7.2548590000E-01
  6.0259140000E-02   6.5726830000E-01   2.7451410000E-01
  8.3891630000E-01   5.7209700000E-01   6.8284910000E-01
  1.6108370000E-01   4.2790300000E-01   3.1715090000E-01
  5.9898640000E-01   5.9753740000E-01   5.6046960000E-01
  4.0101360000E-01   4.0246260000E-01   4.3953040000E-01
  3.2274720000E-01   1.7120900000E-01   8.9230770000E-01
  6.7725280000E-01   8.2879100000E-01   1.0769230000E-01
  5.5500960000E-01   7.8129200000E-01   5.5094290000E-01
  4.4499040000E-01   2.1870800000E-01   4.4905710000E-01
  2.2284750000E-01   6.5841380000E-02   9.9663140000E-01
  7.7715250000E-01   9.3415860000E-01   3.3686240000E-03
  9.7308070000E-01   7.3540280000E-01   7.5782840000E-01
  2.6919310000E-02   2.6459720000E-01   2.4217160000E-01
  3.1903690000E-01   6.1965740000E-02   7.3436370000E-01
  6.8096310000E-01   9.3803430000E-01   2.6563630000E-01
  5.2319770000E-01   2.4465310000E-01   9.7888060000E-01
  4.7680230000E-01   7.5534700000E-01   2.1119390000E-02
  1.9299650000E-01   3.8813260000E-01   8.5147430000E-01
  8.0700350000E-01   6.1186740000E-01   1.4852570000E-01
  8.2411880000E-01   1.3360340000E-01   6.6424450000E-01
  1.7588120000E-01   8.6639660000E-01   3.3575550000E-01
;
_tcod_database_code              20001891
_tcod_initial_cell_param_db_code 4113700
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4113700.cif
_tcod_initial_coordinate_db_code 4113700
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4113700.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.0625
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.173195
_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 9.3974080000E-01 3.4273160000E-01 7.2548590000E-01
C2 6.0259140000E-02 6.5726830000E-01 2.7451410000E-01
C3 8.3891630000E-01 5.7209700000E-01 6.8284910000E-01
C4 1.6108370000E-01 4.2790300000E-01 3.1715090000E-01
C5 5.9898640000E-01 5.9753740000E-01 5.6046960000E-01
C6 4.0101360000E-01 4.0246260000E-01 4.3953040000E-01
C7 3.2274720000E-01 1.7120900000E-01 8.9230770000E-01
C8 6.7725280000E-01 8.2879100000E-01 1.0769230000E-01
H1 5.5500960000E-01 7.8129200000E-01 5.5094290000E-01
H2 4.4499040000E-01 2.1870800000E-01 4.4905710000E-01
H3 2.2284750000E-01 6.5841380000E-02 9.9663140000E-01
H4 7.7715250000E-01 9.3415860000E-01 3.3686240000E-03
H5 9.7308070000E-01 7.3540280000E-01 7.5782840000E-01
H6 2.6919310000E-02 2.6459720000E-01 2.4217160000E-01
H7 3.1903690000E-01 6.1965740000E-02 7.3436370000E-01
H8 6.8096310000E-01 9.3803430000E-01 2.6563630000E-01
H9 5.2319770000E-01 2.4465310000E-01 9.7888060000E-01
H10 4.7680230000E-01 7.5534700000E-01 2.1119390000E-02
O1 1.9299650000E-01 3.8813260000E-01 8.5147430000E-01
O2 8.0700350000E-01 6.1186740000E-01 1.4852570000E-01
O3 8.2411880000E-01 1.3360340000E-01 6.6424450000E-01
O4 1.7588120000E-01 8.6639660000E-01 3.3575550000E-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
