#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001894.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_20001894
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            'C14 H32 O14'
_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                90.0000014961997
_cell_angle_beta                 90.9200500240785
_cell_angle_gamma                90.0000054041194
_cell_formula_units_Z            1
_cell_length_a                   4.45810115251838
_cell_length_b                   8.03668200000001
_cell_length_c                   11.0505344125626
_cell_volume                     395.871
_journal_article_reference       014106
_cod_data_source_file            'data_0089.poscar.cif'
_tcod_computation_log_file
;cod-2000286       5.8260107E+00 5.8642000E+00 2.7209900E+00 1.0238100E+00 3.7448000E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.4579140000E+00  -2.1594430000E-07   4.0849170000E-02
 -3.6758380000E-07   8.0366820000E+00  -1.2692840000E-07
 -2.7867530000E-01  -1.2684290000E-07   1.1047020000E+01
C   H   O  
 14  32  14
Direct
  9.1754750000E-01   7.2408770000E-01   4.0291080000E-01
  8.2452800000E-02   2.2408770000E-01   5.9708920000E-01
  7.0479030000E-01   5.9344510000E-01   3.5071210000E-01
  2.9520990000E-01   9.3445090000E-02   6.4928800000E-01
  8.8090590000E-01   4.4207200000E-01   3.0519880000E-01
  1.1909420000E-01   9.4207200000E-01   6.9480120000E-01
  6.8018360000E-01   2.9505480000E-01   2.6880000000E-01
  3.1981650000E-01   7.9505480000E-01   7.3120000000E-01
  8.6138350000E-01   1.5422800000E-01   2.1001210000E-01
  1.3861640000E-01   6.5422800000E-01   7.8998790000E-01
  6.6170820000E-01   2.0885830000E-02   1.4982880000E-01
  3.3829160000E-01   5.2088580000E-01   8.5017120000E-01
  5.0732510000E-01   8.8550950000E-02   3.6266330000E-02
  4.9267460000E-01   5.8855090000E-01   9.6373370000E-01
  7.8043610000E-02   7.6445470000E-01   3.3564830000E-01
  9.2195650000E-01   2.6445470000E-01   6.6435170000E-01
  4.1858180000E-02   6.7330230000E-01   4.8045940000E-01
  9.5814230000E-01   1.7330230000E-01   5.1954060000E-01
  5.4739530000E-01   5.5528290000E-01   4.2067500000E-01
  4.5260500000E-01   5.5282940000E-02   5.7932510000E-01
  3.6410970000E-02   4.0227420000E-01   3.7642090000E-01
  9.6358920000E-01   9.0227420000E-01   6.2357910000E-01
  5.0454320000E-01   3.3764560000E-01   2.0638540000E-01
  4.9545680000E-01   8.3764560000E-01   7.9361470000E-01
  7.1978760000E-03   2.0794730000E-01   1.4204400000E-01
  9.9280190000E-01   7.0794730000E-01   8.5795600000E-01
  4.9520680000E-01   9.7623870000E-01   2.1359860000E-01
  5.0479300000E-01   4.7623860000E-01   7.8640140000E-01
  6.7407770000E-01   1.1574910000E-01   9.6787100000E-01
  3.2592190000E-01   6.1574910000E-01   3.2128930000E-02
  3.8660100000E-01   2.0401390000E-01   5.3247430000E-02
  6.1339880000E-01   7.0401390000E-01   9.4675260000E-01
  6.0920060000E-01   8.4328490000E-01   4.9952080000E-01
  3.9079970000E-01   3.4328490000E-01   5.0047920000E-01
  3.6110990000E-01   6.0390580000E-01   2.2913280000E-01
  6.3889020000E-01   1.0390580000E-01   7.7086720000E-01
  9.2415140000E-01   5.0134570000E-01   1.3040390000E-01
  7.5848460000E-02   1.3456820000E-03   8.6959610000E-01
  3.6197860000E-01   1.7065450000E-01   3.5473190000E-01
  6.3802150000E-01   6.7065460000E-01   6.4526820000E-01
  9.2925510000E-01   2.3548860000E-02   3.6056830000E-01
  7.0744990000E-02   5.2354890000E-01   6.3943160000E-01
  7.6049900000E-01   7.8142830000E-01   1.5817400000E-01
  2.3950080000E-01   2.8142830000E-01   8.4182600000E-01
  1.6134410000E-01   9.2605030000E-01   4.5797390000E-02
  8.3865550000E-01   4.2605030000E-01   9.5420270000E-01
  7.5604030000E-01   8.7350730000E-01   4.3708870000E-01
  2.4396010000E-01   3.7350730000E-01   5.6291140000E-01
  5.4073850000E-01   6.7093530000E-01   2.5179200000E-01
  4.5926160000E-01   1.7093530000E-01   7.4820800000E-01
  6.1377340000E-02   4.9048770000E-01   2.0277630000E-01
  9.3862270000E-01   9.9048770000E-01   7.9722370000E-01
  5.4518250000E-01   2.3455060000E-01   3.7945680000E-01
  4.5481770000E-01   7.3455070000E-01   6.2054330000E-01
  5.8320610000E-02   7.9415180000E-02   3.0041180000E-01
  9.4167940000E-01   5.7941520000E-01   6.9958810000E-01
  8.4517540000E-01   8.7878360000E-01   1.1573830000E-01
  1.5482430000E-01   3.7878360000E-01   8.8426160000E-01
  3.0642500000E-01   9.6496880000E-01   9.8421560000E-01
  6.9357470000E-01   4.6496880000E-01   1.5784490000E-02
;
_tcod_database_code              20001894
_tcod_initial_cell_param_db_code 2000286
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2000286.cif
_tcod_initial_coordinate_db_code 2000286
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2000286.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    5.8642
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.7448
_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 9.1754750000E-01 7.2408770000E-01 4.0291080000E-01
C2 8.2452800000E-02 2.2408770000E-01 5.9708920000E-01
C3 7.0479030000E-01 5.9344510000E-01 3.5071210000E-01
C4 2.9520990000E-01 9.3445090000E-02 6.4928800000E-01
C5 8.8090590000E-01 4.4207200000E-01 3.0519880000E-01
C6 1.1909420000E-01 9.4207200000E-01 6.9480120000E-01
C7 6.8018360000E-01 2.9505480000E-01 2.6880000000E-01
C8 3.1981650000E-01 7.9505480000E-01 7.3120000000E-01
C9 8.6138350000E-01 1.5422800000E-01 2.1001210000E-01
C10 1.3861640000E-01 6.5422800000E-01 7.8998790000E-01
C11 6.6170820000E-01 2.0885830000E-02 1.4982880000E-01
C12 3.3829160000E-01 5.2088580000E-01 8.5017120000E-01
C13 5.0732510000E-01 8.8550950000E-02 3.6266330000E-02
C14 4.9267460000E-01 5.8855090000E-01 9.6373370000E-01
H1 7.8043610000E-02 7.6445470000E-01 3.3564830000E-01
H2 9.2195650000E-01 2.6445470000E-01 6.6435170000E-01
H3 4.1858180000E-02 6.7330230000E-01 4.8045940000E-01
H4 9.5814230000E-01 1.7330230000E-01 5.1954060000E-01
H5 5.4739530000E-01 5.5528290000E-01 4.2067500000E-01
H6 4.5260500000E-01 5.5282940000E-02 5.7932510000E-01
H7 3.6410970000E-02 4.0227420000E-01 3.7642090000E-01
H8 9.6358920000E-01 9.0227420000E-01 6.2357910000E-01
H9 5.0454320000E-01 3.3764560000E-01 2.0638540000E-01
H10 4.9545680000E-01 8.3764560000E-01 7.9361470000E-01
H11 7.1978760000E-03 2.0794730000E-01 1.4204400000E-01
H12 9.9280190000E-01 7.0794730000E-01 8.5795600000E-01
H13 4.9520680000E-01 9.7623870000E-01 2.1359860000E-01
H14 5.0479300000E-01 4.7623860000E-01 7.8640140000E-01
H15 6.7407770000E-01 1.1574910000E-01 9.6787100000E-01
H16 3.2592190000E-01 6.1574910000E-01 3.2128930000E-02
H17 3.8660100000E-01 2.0401390000E-01 5.3247430000E-02
H18 6.1339880000E-01 7.0401390000E-01 9.4675260000E-01
H19 6.0920060000E-01 8.4328490000E-01 4.9952080000E-01
H20 3.9079970000E-01 3.4328490000E-01 5.0047920000E-01
H21 3.6110990000E-01 6.0390580000E-01 2.2913280000E-01
H22 6.3889020000E-01 1.0390580000E-01 7.7086720000E-01
H23 9.2415140000E-01 5.0134570000E-01 1.3040390000E-01
H24 7.5848460000E-02 1.3456820000E-03 8.6959610000E-01
H25 3.6197860000E-01 1.7065450000E-01 3.5473190000E-01
H26 6.3802150000E-01 6.7065460000E-01 6.4526820000E-01
H27 9.2925510000E-01 2.3548860000E-02 3.6056830000E-01
H28 7.0744990000E-02 5.2354890000E-01 6.3943160000E-01
H29 7.6049900000E-01 7.8142830000E-01 1.5817400000E-01
H30 2.3950080000E-01 2.8142830000E-01 8.4182600000E-01
H31 1.6134410000E-01 9.2605030000E-01 4.5797390000E-02
H32 8.3865550000E-01 4.2605030000E-01 9.5420270000E-01
O1 7.5604030000E-01 8.7350730000E-01 4.3708870000E-01
O2 2.4396010000E-01 3.7350730000E-01 5.6291140000E-01
O3 5.4073850000E-01 6.7093530000E-01 2.5179200000E-01
O4 4.5926160000E-01 1.7093530000E-01 7.4820800000E-01
O5 6.1377340000E-02 4.9048770000E-01 2.0277630000E-01
O6 9.3862270000E-01 9.9048770000E-01 7.9722370000E-01
O7 5.4518250000E-01 2.3455060000E-01 3.7945680000E-01
O8 4.5481770000E-01 7.3455070000E-01 6.2054330000E-01
O9 5.8320610000E-02 7.9415180000E-02 3.0041180000E-01
O10 9.4167940000E-01 5.7941520000E-01 6.9958810000E-01
O11 8.4517540000E-01 8.7878360000E-01 1.1573830000E-01
O12 1.5482430000E-01 3.7878360000E-01 8.8426160000E-01
O13 3.0642500000E-01 9.6496880000E-01 9.8421560000E-01
O14 6.9357470000E-01 4.6496880000E-01 1.5784490000E-02
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
