#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001875.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_20001875
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            'C22 H28 O8'
_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                89.999965247497
_cell_angle_beta                 98.3678232424754
_cell_angle_gamma                90.0000053875076
_cell_formula_units_Z            1
_cell_length_a                   7.74453697408909
_cell_length_b                   7.15362800000045
_cell_length_c                   8.19340002233537
_cell_volume                     449.095
_journal_article_reference       014106
_cod_data_source_file            'data_0070.poscar.cif'
_tcod_computation_log_file
;cod-2000850       6.3752237E+00 3.4519000E+00 2.9336400E+00 5.4359500E-01 3.4772350E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  7.7368430000E+00  -1.8337140000E-07   3.4512800000E-01
 -6.1409920000E-07   7.1536280000E+00   2.4731910000E-06
 -1.5524240000E+00   2.0550480000E-06   8.0449850000E+00
C   H   O  
 22  28   8
Direct
  7.2620980000E-01   2.2394520000E-01   8.6988960000E-01
  2.7379030000E-01   7.2394500000E-01   1.3011000000E-01
  6.6277700000E-01   2.5929550000E-01   1.8706780000E-02
  3.3722310000E-01   7.5929550000E-01   9.8129370000E-01
  7.5680900000E-01   2.1483180000E-01   1.7234350000E-01
  2.4319070000E-01   7.1483140000E-01   8.2765570000E-01
  9.1815430000E-01   1.2514720000E-01   1.7122880000E-01
  8.1845590000E-02   6.2514720000E-01   8.2877140000E-01
  9.8268950000E-01   8.8241770000E-02   2.3590260000E-02
  1.7310140000E-02   5.8824130000E-01   9.7640910000E-01
  8.9032250000E-01   1.3986480000E-01   8.7099350000E-01
  1.0967810000E-01   6.3986460000E-01   1.2900710000E-01
  6.1639790000E-01   3.0244680000E-01   7.2161360000E-01
  3.8360220000E-01   8.0244640000E-01   2.7838600000E-01
  3.2834730000E-01   2.9714110000E-01   5.6146470000E-01
  6.7165250000E-01   7.9714140000E-01   4.3853540000E-01
  9.6405050000E-01   9.7967920000E-02   7.1426990000E-01
  3.5949580000E-02   5.9796770000E-01   2.8573000000E-01
  6.9541000000E-01   2.7661040000E-01   3.2965990000E-01
  3.0459000000E-01   7.7661000000E-01   6.7034000000E-01
  3.5544770000E-01   2.5611720000E-01   3.5741950000E-02
  6.4455240000E-01   7.5611730000E-01   9.6425820000E-01
  1.2888130000E-01   2.9683340000E-02   3.1018390000E-01
  8.7111820000E-01   5.2968330000E-01   6.8981620000E-01
  1.0582290000E-01   1.6518010000E-02   2.7752670000E-02
  8.9417730000E-01   5.1651800000E-01   9.7224740000E-01
  2.3710690000E-01   1.8631200000E-01   5.2206430000E-01
  7.6289280000E-01   6.8631240000E-01   4.7793630000E-01
  3.8252320000E-01   3.5721970000E-01   4.5781630000E-01
  6.1747610000E-01   8.5722060000E-01   5.4218350000E-01
  2.6716160000E-01   4.0332110000E-01   6.2880390000E-01
  7.3283830000E-01   9.0332130000E-01   3.7119650000E-01
  8.9728480000E-01   9.7940780000E-01   6.4789550000E-01
  1.0271570000E-01   4.7940810000E-01   3.5210470000E-01
  1.0183790000E-01   6.1805980000E-02   7.4229090000E-01
  8.9816260000E-01   5.6180520000E-01   2.5770920000E-01
  9.5214420000E-01   2.1693290000E-01   6.3023130000E-01
  4.7855230000E-02   7.1693290000E-01   3.6976830000E-01
  6.1306330000E-01   3.9998830000E-01   3.0728540000E-01
  3.8693620000E-01   8.9998820000E-01   6.9271430000E-01
  6.1943930000E-01   1.6905890000E-01   3.8201120000E-01
  3.8056130000E-01   6.6905860000E-01   6.1798900000E-01
  8.0702280000E-01   3.1047660000E-01   4.2169060000E-01
  1.9297700000E-01   8.1047610000E-01   5.7830910000E-01
  3.7703280000E-01   1.8621210000E-01   1.5539590000E-01
  6.2296780000E-01   6.8621170000E-01   8.4460440000E-01
  3.2762910000E-01   1.5307700000E-01   9.3755390000E-01
  6.7237160000E-01   6.5307770000E-01   6.2446790000E-02
  2.5009670000E-01   3.5623310000E-01   3.1090330000E-02
  7.4990340000E-01   8.5623300000E-01   9.6890930000E-01
  6.5296510000E-01   4.4678150000E-01   6.5033730000E-01
  3.4703480000E-01   9.4678180000E-01   3.4966310000E-01
  4.6717090000E-01   2.0676860000E-01   6.7810930000E-01
  5.3282940000E-01   7.0676890000E-01   3.2189050000E-01
  5.0912030000E-01   3.6339580000E-01   8.6459470000E-03
  4.9087950000E-01   8.6339580000E-01   9.9135370000E-01
  1.1576670000E-02   7.8797920000E-02   3.2242230000E-01
  9.8842300000E-01   5.7879820000E-01   6.7757750000E-01
;
_tcod_database_code              20001875
_tcod_initial_cell_param_db_code 2000850
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2000850.cif
_tcod_initial_coordinate_db_code 2000850
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2000850.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.4519
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.477235
_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 7.2620980000E-01 2.2394520000E-01 8.6988960000E-01
C2 2.7379030000E-01 7.2394500000E-01 1.3011000000E-01
C3 6.6277700000E-01 2.5929550000E-01 1.8706780000E-02
C4 3.3722310000E-01 7.5929550000E-01 9.8129370000E-01
C5 7.5680900000E-01 2.1483180000E-01 1.7234350000E-01
C6 2.4319070000E-01 7.1483140000E-01 8.2765570000E-01
C7 9.1815430000E-01 1.2514720000E-01 1.7122880000E-01
C8 8.1845590000E-02 6.2514720000E-01 8.2877140000E-01
C9 9.8268950000E-01 8.8241770000E-02 2.3590260000E-02
C10 1.7310140000E-02 5.8824130000E-01 9.7640910000E-01
C11 8.9032250000E-01 1.3986480000E-01 8.7099350000E-01
C12 1.0967810000E-01 6.3986460000E-01 1.2900710000E-01
C13 6.1639790000E-01 3.0244680000E-01 7.2161360000E-01
C14 3.8360220000E-01 8.0244640000E-01 2.7838600000E-01
C15 3.2834730000E-01 2.9714110000E-01 5.6146470000E-01
C16 6.7165250000E-01 7.9714140000E-01 4.3853540000E-01
C17 9.6405050000E-01 9.7967920000E-02 7.1426990000E-01
C18 3.5949580000E-02 5.9796770000E-01 2.8573000000E-01
C19 6.9541000000E-01 2.7661040000E-01 3.2965990000E-01
C20 3.0459000000E-01 7.7661000000E-01 6.7034000000E-01
C21 3.5544770000E-01 2.5611720000E-01 3.5741950000E-02
C22 6.4455240000E-01 7.5611730000E-01 9.6425820000E-01
H1 1.2888130000E-01 2.9683340000E-02 3.1018390000E-01
H2 8.7111820000E-01 5.2968330000E-01 6.8981620000E-01
H3 1.0582290000E-01 1.6518010000E-02 2.7752670000E-02
H4 8.9417730000E-01 5.1651800000E-01 9.7224740000E-01
H5 2.3710690000E-01 1.8631200000E-01 5.2206430000E-01
H6 7.6289280000E-01 6.8631240000E-01 4.7793630000E-01
H7 3.8252320000E-01 3.5721970000E-01 4.5781630000E-01
H8 6.1747610000E-01 8.5722060000E-01 5.4218350000E-01
H9 2.6716160000E-01 4.0332110000E-01 6.2880390000E-01
H10 7.3283830000E-01 9.0332130000E-01 3.7119650000E-01
H11 8.9728480000E-01 9.7940780000E-01 6.4789550000E-01
H12 1.0271570000E-01 4.7940810000E-01 3.5210470000E-01
H13 1.0183790000E-01 6.1805980000E-02 7.4229090000E-01
H14 8.9816260000E-01 5.6180520000E-01 2.5770920000E-01
H15 9.5214420000E-01 2.1693290000E-01 6.3023130000E-01
H16 4.7855230000E-02 7.1693290000E-01 3.6976830000E-01
H17 6.1306330000E-01 3.9998830000E-01 3.0728540000E-01
H18 3.8693620000E-01 8.9998820000E-01 6.9271430000E-01
H19 6.1943930000E-01 1.6905890000E-01 3.8201120000E-01
H20 3.8056130000E-01 6.6905860000E-01 6.1798900000E-01
H21 8.0702280000E-01 3.1047660000E-01 4.2169060000E-01
H22 1.9297700000E-01 8.1047610000E-01 5.7830910000E-01
H23 3.7703280000E-01 1.8621210000E-01 1.5539590000E-01
H24 6.2296780000E-01 6.8621170000E-01 8.4460440000E-01
H25 3.2762910000E-01 1.5307700000E-01 9.3755390000E-01
H26 6.7237160000E-01 6.5307770000E-01 6.2446790000E-02
H27 2.5009670000E-01 3.5623310000E-01 3.1090330000E-02
H28 7.4990340000E-01 8.5623300000E-01 9.6890930000E-01
O1 6.5296510000E-01 4.4678150000E-01 6.5033730000E-01
O2 3.4703480000E-01 9.4678180000E-01 3.4966310000E-01
O3 4.6717090000E-01 2.0676860000E-01 6.7810930000E-01
O4 5.3282940000E-01 7.0676890000E-01 3.2189050000E-01
O5 5.0912030000E-01 3.6339580000E-01 8.6459470000E-03
O6 4.9087950000E-01 8.6339580000E-01 9.9135370000E-01
O7 1.1576670000E-02 7.8797920000E-02 3.2242230000E-01
O8 9.8842300000E-01 5.7879820000E-01 6.7757750000E-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
