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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/20/00/18/20001893.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_20001893
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 H14 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                87.9189698253086
_cell_angle_beta                 88.3608371318924
_cell_angle_gamma                110.372192516704
_cell_formula_units_Z            1
_cell_length_a                   5.55352239059313
_cell_length_b                   5.56307137243717
_cell_length_c                   6.37622881497605
_cell_volume                     184.369
_journal_article_reference       014106
_cod_data_source_file            'data_0088.poscar.cif'
_tcod_computation_log_file
;cod-2229673       6.0649127E+00 4.9180000E+00 2.6717200E+00 7.6068600E-01 3.4324060E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.5374930000E+00  -1.4595300000E-02   4.2138960000E-01
 -1.9452700000E+00   5.2072080000E+00   2.2061860000E-01
 -3.0199870000E-01  -1.3523950000E-01   6.3676370000E+00
C   H   O  
  8  14   4
Direct
  9.3862270000E-02   1.8411390000E-01   8.6617330000E-01
  1.7794590000E-01   4.2953700000E-01   9.8453410000E-01
  4.1403950000E-01   4.7112360000E-01   1.1658870000E-01
  3.6198060000E-01   2.9780260000E-01   3.1799300000E-01
  6.1226270000E-01   3.3304700000E-01   4.2938690000E-01
  7.6843650000E-01   6.1339950000E-01   4.6904150000E-01
  7.9307990000E-01   7.9456430000E-01   2.7742520000E-01
  5.3315110000E-01   7.5045910000E-01   1.7783000000E-01
  8.0100550000E-01   9.7464260000E-01   7.0544320000E-01
  1.2993220000E-02   4.3062030000E-01   8.1279330000E-02
  2.1317170000E-01   5.8903890000E-01   8.6744120000E-01
  6.3496110000E-01   5.9678530000E-01   7.6608090000E-01
  5.4023990000E-01   2.4801070000E-01   9.3720380000E-01
  2.2533250000E-01   3.4582770000E-01   4.2120550000E-01
  2.7331750000E-01   9.7082380000E-02   2.8163540000E-01
  5.6799850000E-01   2.1779370000E-01   5.7614320000E-01
  7.3365480000E-01   2.5958430000E-01   3.3235260000E-01
  9.5987500000E-01   6.2943800000E-01   5.2262440000E-01
  8.7357530000E-01   9.9111950000E-01   3.2613470000E-01
  9.2871460000E-01   7.6824950000E-01   1.6122920000E-01
  5.5633250000E-01   8.8063110000E-01   4.0546900000E-02
  3.9951580000E-01   7.8855870000E-01   2.9034030000E-01
  6.3755470000E-01   7.0419450000E-01   6.3610760000E-01
  6.1600020000E-01   4.2311430000E-01   9.8611730000E-01
  8.7432660000E-01   1.5156430000E-01   7.7042600000E-01
  2.1058210000E-01   3.0777010000E-02   8.5319590000E-01
;
_tcod_database_code              20001893
_tcod_initial_cell_param_db_code 2229673
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2229673.cif
_tcod_initial_coordinate_db_code 2229673
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2229673.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    4.918
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.432406
_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 9.3862270000E-02 1.8411390000E-01 8.6617330000E-01
C2 1.7794590000E-01 4.2953700000E-01 9.8453410000E-01
C3 4.1403950000E-01 4.7112360000E-01 1.1658870000E-01
C4 3.6198060000E-01 2.9780260000E-01 3.1799300000E-01
C5 6.1226270000E-01 3.3304700000E-01 4.2938690000E-01
C6 7.6843650000E-01 6.1339950000E-01 4.6904150000E-01
C7 7.9307990000E-01 7.9456430000E-01 2.7742520000E-01
C8 5.3315110000E-01 7.5045910000E-01 1.7783000000E-01
H1 8.0100550000E-01 9.7464260000E-01 7.0544320000E-01
H2 1.2993220000E-02 4.3062030000E-01 8.1279330000E-02
H3 2.1317170000E-01 5.8903890000E-01 8.6744120000E-01
H4 6.3496110000E-01 5.9678530000E-01 7.6608090000E-01
H5 5.4023990000E-01 2.4801070000E-01 9.3720380000E-01
H6 2.2533250000E-01 3.4582770000E-01 4.2120550000E-01
H7 2.7331750000E-01 9.7082380000E-02 2.8163540000E-01
H8 5.6799850000E-01 2.1779370000E-01 5.7614320000E-01
H9 7.3365480000E-01 2.5958430000E-01 3.3235260000E-01
H10 9.5987500000E-01 6.2943800000E-01 5.2262440000E-01
H11 8.7357530000E-01 9.9111950000E-01 3.2613470000E-01
H12 9.2871460000E-01 7.6824950000E-01 1.6122920000E-01
H13 5.5633250000E-01 8.8063110000E-01 4.0546900000E-02
H14 3.9951580000E-01 7.8855870000E-01 2.9034030000E-01
O1 6.3755470000E-01 7.0419450000E-01 6.3610760000E-01
O2 6.1600020000E-01 4.2311430000E-01 9.8611730000E-01
O3 8.7432660000E-01 1.5156430000E-01 7.7042600000E-01
O4 2.1058210000E-01 3.0777010000E-02 8.5319590000E-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
