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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/20/00/18/20001897.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_20001897
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 H12 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                92.8776494520989
_cell_angle_beta                 111.901462732208
_cell_angle_gamma                97.0500754886068
_cell_formula_units_Z            1
_cell_length_a                   5.51392081809822
_cell_length_b                   5.67190501533046
_cell_length_c                   5.98967204559156
_cell_volume                     171.550
_journal_article_reference       014106
_cod_data_source_file            'data_0092.poscar.cif'
_tcod_computation_log_file
;cod-2216740       6.2000653E+00 3.1341000E+00 2.8319000E+00 7.8256200E-01 3.6144620E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.5086870000E+00   2.3705430000E-01   3.8672770000E-02
 -9.3785930000E-01   5.5936230000E+00   4.8043420000E-02
 -2.2436460000E+00  -7.2838000000E-01   5.5056050000E+00
C   H   O  
  8  12   4
Direct
  7.5232660000E-01   3.5868620000E-01   8.0404590000E-01
  2.4767340000E-01   6.4131380000E-01   1.9595410000E-01
  7.9743760000E-01   6.3502160000E-01   8.4082690000E-01
  2.0256240000E-01   3.6497840000E-01   1.5917310000E-01
  9.1398420000E-01   2.6142710000E-01   3.7953400000E-02
  8.6015760000E-02   7.3857290000E-01   9.6204660000E-01
  8.3212350000E-01   2.6867680000E-01   5.9827330000E-01
  1.6787650000E-01   7.3132320000E-01   4.0172670000E-01
  4.2050750000E-02   3.2244250000E-01   6.3893390000E-01
  9.5794930000E-01   6.7755750000E-01   3.6106610000E-01
  7.1901600000E-01   3.4552050000E-01   4.3563350000E-01
  2.8098400000E-01   6.5447950000E-01   5.6436650000E-01
  4.5203650000E-01   1.2995380000E-01   8.1218930000E-01
  5.4796350000E-01   8.7004620000E-01   1.8781070000E-01
  7.1369450000E-01   7.0609080000E-01   6.6724900000E-01
  2.8630550000E-01   2.9390920000E-01   3.3275100000E-01
  6.9588920000E-01   6.8752400000E-01   9.5669790000E-01
  3.0411080000E-01   3.1247600000E-01   4.3302130000E-02
  7.8867110000E-01   7.4659580000E-02   5.6619720000E-01
  2.1132890000E-01   9.2534040000E-01   4.3380280000E-01
  4.7319580000E-01   2.8006380000E-01   7.4172490000E-01
  5.2680420000E-01   7.1993620000E-01   2.5827510000E-01
  8.0947480000E-01   1.0094690000E-01   1.1915250000E-01
  1.9052520000E-01   8.9905300000E-01   8.8084750000E-01
;
_tcod_database_code              20001897
_tcod_initial_cell_param_db_code 2216740
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2216740.cif
_tcod_initial_coordinate_db_code 2216740
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2216740.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.1341
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.614462
_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 7.5232660000E-01 3.5868620000E-01 8.0404590000E-01
C2 2.4767340000E-01 6.4131380000E-01 1.9595410000E-01
C3 7.9743760000E-01 6.3502160000E-01 8.4082690000E-01
C4 2.0256240000E-01 3.6497840000E-01 1.5917310000E-01
C5 9.1398420000E-01 2.6142710000E-01 3.7953400000E-02
C6 8.6015760000E-02 7.3857290000E-01 9.6204660000E-01
C7 8.3212350000E-01 2.6867680000E-01 5.9827330000E-01
C8 1.6787650000E-01 7.3132320000E-01 4.0172670000E-01
H1 4.2050750000E-02 3.2244250000E-01 6.3893390000E-01
H2 9.5794930000E-01 6.7755750000E-01 3.6106610000E-01
H3 7.1901600000E-01 3.4552050000E-01 4.3563350000E-01
H4 2.8098400000E-01 6.5447950000E-01 5.6436650000E-01
H5 4.5203650000E-01 1.2995380000E-01 8.1218930000E-01
H6 5.4796350000E-01 8.7004620000E-01 1.8781070000E-01
H7 7.1369450000E-01 7.0609080000E-01 6.6724900000E-01
H8 2.8630550000E-01 2.9390920000E-01 3.3275100000E-01
H9 6.9588920000E-01 6.8752400000E-01 9.5669790000E-01
H10 3.0411080000E-01 3.1247600000E-01 4.3302130000E-02
H11 7.8867110000E-01 7.4659580000E-02 5.6619720000E-01
H12 2.1132890000E-01 9.2534040000E-01 4.3380280000E-01
O1 4.7319580000E-01 2.8006380000E-01 7.4172490000E-01
O2 5.2680420000E-01 7.1993620000E-01 2.5827510000E-01
O3 8.0947480000E-01 1.0094690000E-01 1.1915250000E-01
O4 1.9052520000E-01 8.9905300000E-01 8.8084750000E-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
