#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001910.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_20001910
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 H12 O16'
_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                105.293383657341
_cell_angle_beta                 102.601697789679
_cell_angle_gamma                63.8743782380799
_cell_formula_units_Z            1
_cell_length_a                   9.55247860142328
_cell_length_b                   7.92805594716854
_cell_length_c                   6.72302413797794
_cell_volume                     437.874
_journal_article_reference       014106
_cod_data_source_file            'data_0105.poscar.cif'
_tcod_computation_log_file
;cod-2001948       7.1344859E+00 2.9361000E+00 3.0922200E+00 1.0651900E+00 4.1574100E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  9.5460770000E+00   3.4051810000E-01  -7.9427730000E-02
  3.2363720000E+00   7.2361780000E+00   1.3302380000E-01
 -1.3625550000E+00  -1.4514720000E+00   6.4215050000E+00
C   H   O  
 20  12  16
Direct
  4.1333970000E-01   6.9710480000E-01   4.0135600000E-01
  5.8666040000E-01   3.0289520000E-01   5.9864400000E-01
  3.3345320000E-01   7.9197300000E-01   5.7719320000E-01
  6.6654680000E-01   2.0802700000E-01   4.2280690000E-01
  1.9136300000E-01   7.8497090000E-01   5.8330380000E-01
  8.0863700000E-01   2.1502910000E-01   4.1669620000E-01
  1.2514830000E-01   6.8821470000E-01   4.1064390000E-01
  8.7485180000E-01   3.1178520000E-01   5.8935600000E-01
  2.0515880000E-01   5.9396090000E-01   2.3530880000E-01
  7.9484130000E-01   4.0603910000E-01   7.6469120000E-01
  3.4710600000E-01   6.0057750000E-01   2.2941160000E-01
  6.5289400000E-01   3.9942250000E-01   7.7058840000E-01
  5.7432510000E-01   6.8326790000E-01   4.1116330000E-01
  4.2567490000E-01   3.1673210000E-01   5.8883670000E-01
  4.0088070000E-01   8.8861190000E-01   7.7018520000E-01
  5.9911920000E-01   1.1138810000E-01   2.2981480000E-01
  1.1947340000E-01   8.7970690000E-01   7.8074330000E-01
  8.8052660000E-01   1.2029310000E-01   2.1925670000E-01
  9.6812090000E-01   6.8976340000E-01   4.0318520000E-01
  3.1879090000E-02   3.1023660000E-01   5.9681470000E-01
  1.5351720000E-01   5.1830410000E-01   1.0396680000E-01
  8.4648280000E-01   4.8169590000E-01   8.9603320000E-01
  4.0836000000E-01   5.2727800000E-01   9.4588650000E-02
  5.9164000000E-01   4.7272210000E-01   9.0541140000E-01
  7.5332640000E-01   5.7740380000E-01   2.5552370000E-01
  2.4667360000E-01   4.2259620000E-01   7.4447640000E-01
  4.5273660000E-01   1.0832930000E-01   8.9026540000E-01
  5.4726330000E-01   8.9167070000E-01   1.0973470000E-01
  2.8734360000E-02   8.3823930000E-01   9.8560170000E-01
  9.7126560000E-01   1.6176070000E-01   1.4398200000E-02
  7.8434660000E-01   8.0233390000E-01   5.5041520000E-01
  2.1565350000E-01   1.9766610000E-01   4.4958480000E-01
  6.4282510000E-01   5.8352760000E-01   2.4048070000E-01
  3.5717490000E-01   4.1647240000E-01   7.5951940000E-01
  6.4065440000E-01   7.5253080000E-01   5.7110610000E-01
  3.5934560000E-01   2.4746930000E-01   4.2889390000E-01
  3.9255920000E-01   5.6710030000E-02   7.6132880000E-01
  6.0744080000E-01   9.4329000000E-01   2.3867130000E-01
  4.4877850000E-01   8.1454710000E-01   9.2743160000E-01
  5.5122140000E-01   1.8545290000E-01   7.2568430000E-02
  1.0235970000E-01   7.6458020000E-01   8.7329580000E-01
  8.9764030000E-01   2.3541970000E-01   1.2670410000E-01
  8.8222220000E-02   5.3069530000E-02   8.5081290000E-01
  9.1177770000E-01   9.4693050000E-01   1.4918710000E-01
  8.8030350000E-01   8.2407610000E-01   5.4576670000E-01
  1.1969650000E-01   1.7592390000E-01   4.5423320000E-01
  9.2494750000E-01   5.7386640000E-01   2.7138350000E-01
  7.5052520000E-02   4.2613360000E-01   7.2861650000E-01
;
_tcod_database_code              20001910
_tcod_initial_cell_param_db_code 2001948
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2001948.cif
_tcod_initial_coordinate_db_code 2001948
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2001948.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.9361
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.15741
_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 4.1333970000E-01 6.9710480000E-01 4.0135600000E-01
C2 5.8666040000E-01 3.0289520000E-01 5.9864400000E-01
C3 3.3345320000E-01 7.9197300000E-01 5.7719320000E-01
C4 6.6654680000E-01 2.0802700000E-01 4.2280690000E-01
C5 1.9136300000E-01 7.8497090000E-01 5.8330380000E-01
C6 8.0863700000E-01 2.1502910000E-01 4.1669620000E-01
C7 1.2514830000E-01 6.8821470000E-01 4.1064390000E-01
C8 8.7485180000E-01 3.1178520000E-01 5.8935600000E-01
C9 2.0515880000E-01 5.9396090000E-01 2.3530880000E-01
C10 7.9484130000E-01 4.0603910000E-01 7.6469120000E-01
C11 3.4710600000E-01 6.0057750000E-01 2.2941160000E-01
C12 6.5289400000E-01 3.9942250000E-01 7.7058840000E-01
C13 5.7432510000E-01 6.8326790000E-01 4.1116330000E-01
C14 4.2567490000E-01 3.1673210000E-01 5.8883670000E-01
C15 4.0088070000E-01 8.8861190000E-01 7.7018520000E-01
C16 5.9911920000E-01 1.1138810000E-01 2.2981480000E-01
C17 1.1947340000E-01 8.7970690000E-01 7.8074330000E-01
C18 8.8052660000E-01 1.2029310000E-01 2.1925670000E-01
C19 9.6812090000E-01 6.8976340000E-01 4.0318520000E-01
C20 3.1879090000E-02 3.1023660000E-01 5.9681470000E-01
H1 1.5351720000E-01 5.1830410000E-01 1.0396680000E-01
H2 8.4648280000E-01 4.8169590000E-01 8.9603320000E-01
H3 4.0836000000E-01 5.2727800000E-01 9.4588650000E-02
H4 5.9164000000E-01 4.7272210000E-01 9.0541140000E-01
H5 7.5332640000E-01 5.7740380000E-01 2.5552370000E-01
H6 2.4667360000E-01 4.2259620000E-01 7.4447640000E-01
H7 4.5273660000E-01 1.0832930000E-01 8.9026540000E-01
H8 5.4726330000E-01 8.9167070000E-01 1.0973470000E-01
H9 2.8734360000E-02 8.3823930000E-01 9.8560170000E-01
H10 9.7126560000E-01 1.6176070000E-01 1.4398200000E-02
H11 7.8434660000E-01 8.0233390000E-01 5.5041520000E-01
H12 2.1565350000E-01 1.9766610000E-01 4.4958480000E-01
O1 6.4282510000E-01 5.8352760000E-01 2.4048070000E-01
O2 3.5717490000E-01 4.1647240000E-01 7.5951940000E-01
O3 6.4065440000E-01 7.5253080000E-01 5.7110610000E-01
O4 3.5934560000E-01 2.4746930000E-01 4.2889390000E-01
O5 3.9255920000E-01 5.6710030000E-02 7.6132880000E-01
O6 6.0744080000E-01 9.4329000000E-01 2.3867130000E-01
O7 4.4877850000E-01 8.1454710000E-01 9.2743160000E-01
O8 5.5122140000E-01 1.8545290000E-01 7.2568430000E-02
O9 1.0235970000E-01 7.6458020000E-01 8.7329580000E-01
O10 8.9764030000E-01 2.3541970000E-01 1.2670410000E-01
O11 8.8222220000E-02 5.3069530000E-02 8.5081290000E-01
O12 9.1177770000E-01 9.4693050000E-01 1.4918710000E-01
O13 8.8030350000E-01 8.2407610000E-01 5.4576670000E-01
O14 1.1969650000E-01 1.7592390000E-01 4.5423320000E-01
O15 9.2494750000E-01 5.7386640000E-01 2.7138350000E-01
O16 7.5052520000E-02 4.2613360000E-01 7.2861650000E-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
