#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001934.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_20001934
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            'C16 H28 O12'
_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
_cell_angle_beta                 89.9903774594909
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.48618727785049
_cell_length_b                   6.56584
_cell_length_c                   13.2918607367223
_cell_volume                     391.520
_journal_article_reference       014106
_cod_data_source_file            'data_0129.poscar.cif'
_tcod_computation_log_file
;cod-7009961       6.0260006E+00 5.7582000E+00 2.7290200E+00 7.3581500E-01 3.4648350E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.4778180000E+00   0.0000000000E+00   2.7390190000E-01
  0.0000000000E+00   6.5658400000E+00   0.0000000000E+00
 -8.0929970000E-01   0.0000000000E+00   1.3267200000E+01
C   H   O  
 16  28  12
Direct
  3.1944430000E-01   6.4405570000E-01   6.7957080000E-01
  6.8055570000E-01   1.4405570000E-01   3.2042920000E-01
  2.0978440000E-01   8.2522220000E-01   6.1582110000E-01
  7.9021560000E-01   3.2522220000E-01   3.8417890000E-01
  4.0598620000E-01   1.3056870000E-02   6.3176320000E-01
  5.9401380000E-01   5.1305690000E-01   3.6823680000E-01
  4.3648380000E-01   5.5351290000E-02   7.4324060000E-01
  5.6351620000E-01   5.5535130000E-01   2.5675940000E-01
  5.4470220000E-01   8.6786870000E-01   7.9987500000E-01
  4.5529780000E-01   3.6786870000E-01   2.0012500000E-01
  5.7650530000E-01   9.1733480000E-01   9.1077980000E-01
  4.2349470000E-01   4.1733480000E-01   8.9220220000E-02
  6.8870750000E-01   2.6182510000E-01   8.6499920000E-01
  3.1129250000E-01   7.6182510000E-01   1.3500080000E-01
  9.1505530000E-01   4.2794470000E-01   8.7414410000E-01
  8.4944740000E-02   9.2794470000E-01   1.2585590000E-01
  3.6156330000E-01   9.6314120000E-01   9.4255830000E-01
  6.3843670000E-01   4.6314120000E-01   5.7441720000E-02
  6.6965530000E-01   7.9044060000E-01   9.5314220000E-01
  3.3034470000E-01   2.9044060000E-01   4.6857790000E-02
  4.7026180000E-01   3.0394380000E-01   8.9447650000E-01
  5.2973820000E-01   8.0394380000E-01   1.0552350000E-01
  1.1668030000E-01   3.8477640000E-01   8.3464140000E-01
  8.8331970000E-01   8.8477640000E-01   1.6535860000E-01
  9.6847100000E-01   4.6114220000E-01   9.5218390000E-01
  3.1528970000E-02   9.6114220000E-01   4.7816050000E-02
  8.3090570000E-01   5.6458560000E-01   8.3880590000E-01
  1.6909430000E-01   6.4585660000E-02   1.6119410000E-01
  6.3784990000E-01   4.4381290000E-01   6.6816600000E-01
  3.6215010000E-01   9.4381290000E-01   3.3183400000E-01
  2.0757290000E-02   7.2388800000E-01   4.8534170000E-01
  9.7924270000E-01   2.2388800000E-01   5.1465830000E-01
  4.4748930000E-01   2.4273130000E-01   5.4021780000E-01
  5.5251070000E-01   7.4273130000E-01   4.5978220000E-01
  1.6122870000E-01   5.1815330000E-01   6.7702030000E-01
  8.3877130000E-01   1.8153290000E-02   3.2297970000E-01
  9.8278520000E-01   8.5945300000E-01   6.3915630000E-01
  1.7214850000E-02   3.5945300000E-01   3.6084370000E-01
  6.2522780000E-01   9.8475710000E-01   5.9865260000E-01
  3.7477220000E-01   4.8475710000E-01   4.0134740000E-01
  2.1942030000E-01   1.0336860000E-01   7.7289400000E-01
  7.8057970000E-01   6.0336860000E-01   2.2710600000E-01
  7.6373230000E-01   8.2342040000E-01   7.7127400000E-01
  2.3626770000E-01   3.2342040000E-01   2.2872600000E-01
  3.3275200000E-01   7.0460800000E-01   7.8597290000E-01
  6.6724800000E-01   2.0460800000E-01   2.1402710000E-01
  7.9083270000E-01   8.4556370000E-02   9.1854330000E-01
  2.0916730000E-01   5.8455640000E-01   8.1456760000E-02
  6.0282360000E-01   5.8336690000E-01   6.4393490000E-01
  3.9717640000E-01   8.3366890000E-02   3.5606510000E-01
  2.1494620000E-01   7.7588680000E-01   5.1095000000E-01
  7.8505380000E-01   2.7588680000E-01   4.8905000000E-01
  2.8266620000E-01   1.9131320000E-01   5.8338520000E-01
  7.1733380000E-01   6.9131320000E-01   4.1661480000E-01
  6.5437650000E-01   2.1789500000E-01   7.5809790000E-01
  3.4562350000E-01   7.1789500000E-01   2.4190210000E-01
;
_tcod_database_code              20001934
_tcod_initial_cell_param_db_code 7009961
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/7009961.cif
_tcod_initial_coordinate_db_code 7009961
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/7009961.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    5.7582
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.464835
_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 3.1944430000E-01 6.4405570000E-01 6.7957080000E-01
C2 6.8055570000E-01 1.4405570000E-01 3.2042920000E-01
C3 2.0978440000E-01 8.2522220000E-01 6.1582110000E-01
C4 7.9021560000E-01 3.2522220000E-01 3.8417890000E-01
C5 4.0598620000E-01 1.3056870000E-02 6.3176320000E-01
C6 5.9401380000E-01 5.1305690000E-01 3.6823680000E-01
C7 4.3648380000E-01 5.5351290000E-02 7.4324060000E-01
C8 5.6351620000E-01 5.5535130000E-01 2.5675940000E-01
C9 5.4470220000E-01 8.6786870000E-01 7.9987500000E-01
C10 4.5529780000E-01 3.6786870000E-01 2.0012500000E-01
C11 5.7650530000E-01 9.1733480000E-01 9.1077980000E-01
C12 4.2349470000E-01 4.1733480000E-01 8.9220220000E-02
C13 6.8870750000E-01 2.6182510000E-01 8.6499920000E-01
C14 3.1129250000E-01 7.6182510000E-01 1.3500080000E-01
C15 9.1505530000E-01 4.2794470000E-01 8.7414410000E-01
C16 8.4944740000E-02 9.2794470000E-01 1.2585590000E-01
H1 3.6156330000E-01 9.6314120000E-01 9.4255830000E-01
H2 6.3843670000E-01 4.6314120000E-01 5.7441720000E-02
H3 6.6965530000E-01 7.9044060000E-01 9.5314220000E-01
H4 3.3034470000E-01 2.9044060000E-01 4.6857790000E-02
H5 4.7026180000E-01 3.0394380000E-01 8.9447650000E-01
H6 5.2973820000E-01 8.0394380000E-01 1.0552350000E-01
H7 1.1668030000E-01 3.8477640000E-01 8.3464140000E-01
H8 8.8331970000E-01 8.8477640000E-01 1.6535860000E-01
H9 9.6847100000E-01 4.6114220000E-01 9.5218390000E-01
H10 3.1528970000E-02 9.6114220000E-01 4.7816050000E-02
H11 8.3090570000E-01 5.6458560000E-01 8.3880590000E-01
H12 1.6909430000E-01 6.4585660000E-02 1.6119410000E-01
H13 6.3784990000E-01 4.4381290000E-01 6.6816600000E-01
H14 3.6215010000E-01 9.4381290000E-01 3.3183400000E-01
H15 2.0757290000E-02 7.2388800000E-01 4.8534170000E-01
H16 9.7924270000E-01 2.2388800000E-01 5.1465830000E-01
H17 4.4748930000E-01 2.4273130000E-01 5.4021780000E-01
H18 5.5251070000E-01 7.4273130000E-01 4.5978220000E-01
H19 1.6122870000E-01 5.1815330000E-01 6.7702030000E-01
H20 8.3877130000E-01 1.8153290000E-02 3.2297970000E-01
H21 9.8278520000E-01 8.5945300000E-01 6.3915630000E-01
H22 1.7214850000E-02 3.5945300000E-01 3.6084370000E-01
H23 6.2522780000E-01 9.8475710000E-01 5.9865260000E-01
H24 3.7477220000E-01 4.8475710000E-01 4.0134740000E-01
H25 2.1942030000E-01 1.0336860000E-01 7.7289400000E-01
H26 7.8057970000E-01 6.0336860000E-01 2.2710600000E-01
H27 7.6373230000E-01 8.2342040000E-01 7.7127400000E-01
H28 2.3626770000E-01 3.2342040000E-01 2.2872600000E-01
O1 3.3275200000E-01 7.0460800000E-01 7.8597290000E-01
O2 6.6724800000E-01 2.0460800000E-01 2.1402710000E-01
O3 7.9083270000E-01 8.4556370000E-02 9.1854330000E-01
O4 2.0916730000E-01 5.8455640000E-01 8.1456760000E-02
O5 6.0282360000E-01 5.8336690000E-01 6.4393490000E-01
O6 3.9717640000E-01 8.3366890000E-02 3.5606510000E-01
O7 2.1494620000E-01 7.7588680000E-01 5.1095000000E-01
O8 7.8505380000E-01 2.7588680000E-01 4.8905000000E-01
O9 2.8266620000E-01 1.9131320000E-01 5.8338520000E-01
O10 7.1733380000E-01 6.9131320000E-01 4.1661480000E-01
O11 6.5437650000E-01 2.1789500000E-01 7.5809790000E-01
O12 3.4562350000E-01 7.1789500000E-01 2.4190210000E-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
