#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001938.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_20001938
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 H28 O6'
_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                73.2710636066645
_cell_angle_beta                 73.0348031590546
_cell_angle_gamma                78.9241079472102
_cell_formula_units_Z            1
_cell_length_a                   6.21100033386011
_cell_length_b                   7.17792154915095
_cell_length_c                   9.38702118002287
_cell_volume                     380.660
_journal_article_reference       014106
_cod_data_source_file            'data_0133.poscar.cif'
_tcod_computation_log_file
;cod-2013148       6.2801052E+00 3.4128000E+00 2.8260500E+00 3.5293500E-01 3.1789850E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.2106790000E+00  -6.3147660000E-02  -1.9695700000E-03
  1.4504120000E+00   7.0275820000E+00  -1.7875690000E-01
  2.7664180000E+00   2.4086350000E+00   8.6406930000E+00
C   H   O  
 20  28   6
Direct
  6.0849690000E-01   6.2714830000E-01   5.7705610000E-01
  3.9150310000E-01   3.7285170000E-01   4.2294390000E-01
  6.6394740000E-01   4.2602570000E-01   6.8878910000E-01
  3.3605260000E-01   5.7397430000E-01   3.1121090000E-01
  8.6057110000E-01   4.3548280000E-01   7.5373150000E-01
  1.3942890000E-01   5.6451720000E-01   2.4626850000E-01
  8.0913460000E-01   6.0746360000E-01   8.3255260000E-01
  1.9086540000E-01   3.9253640000E-01   1.6744740000E-01
  7.6049010000E-01   8.0670780000E-01   7.1572030000E-01
  2.3950990000E-01   1.9329220000E-01   2.8427970000E-01
  5.1802770000E-01   9.1022580000E-01   7.7139940000E-01
  4.8197230000E-01   8.9774190000E-02   2.2860060000E-01
  3.3253130000E-01   7.8834180000E-01   7.8294650000E-01
  6.6746870000E-01   2.1165820000E-01   2.1705350000E-01
  3.6406000000E-01   7.2369870000E-01   6.3503940000E-01
  6.3594000000E-01   2.7630130000E-01   3.6496060000E-01
  7.7101500000E-01   7.6759460000E-01   5.6362880000E-01
  2.2898500000E-01   2.3240540000E-01   4.3637120000E-01
  9.2708720000E-01   2.4231320000E-01   8.5589940000E-01
  7.2912750000E-02   7.5768680000E-01   1.4410060000E-01
  1.5006770000E-01   1.0727940000E-01   9.6858400000E-01
  8.4993230000E-01   8.9272060000E-01   3.1415980000E-02
  6.2956890000E-01   6.0946530000E-01   4.6211970000E-01
  3.7043110000E-01   3.9053470000E-01   5.3788030000E-01
  5.1468340000E-01   3.8638350000E-01   7.8297280000E-01
  4.8531660000E-01   6.1361650000E-01   2.1702720000E-01
  7.1219990000E-01   3.0995170000E-01   6.2798580000E-01
  2.8780010000E-01   6.9004830000E-01   3.7201420000E-01
  1.1365630000E-02   4.6336300000E-01   6.5813120000E-01
  9.8863440000E-01   5.3663700000E-01   3.4186880000E-01
  9.5172940000E-01   6.1246100000E-01   8.7614420000E-01
  4.8270570000E-02   3.8753900000E-01   1.2385580000E-01
  6.6312350000E-01   5.8308520000E-01   9.3211330000E-01
  3.3687650000E-01   4.1691480000E-01   6.7886700000E-02
  8.8467470000E-01   9.0510830000E-01   6.9698400000E-01
  1.1532530000E-01   9.4891670000E-02   3.0301600000E-01
  5.0477520000E-01   9.3792830000E-01   8.8213550000E-01
  4.9522480000E-01   6.2071680000E-02   1.1786450000E-01
  4.9587620000E-01   5.3512630000E-02   6.9181850000E-01
  5.0412380000E-01   9.4648740000E-01   3.0818150000E-01
  3.3080590000E-01   6.5857810000E-01   8.7931410000E-01
  6.6919410000E-01   3.4142190000E-01   1.2068590000E-01
  1.6701720000E-01   8.7424760000E-01   8.0737730000E-01
  8.3298280000E-01   1.2575240000E-01   1.9262270000E-01
  3.2247520000E-01   8.4954330000E-01   5.4563380000E-01
  6.7752480000E-01   1.5045670000E-01   4.5436620000E-01
  2.4670120000E-01   6.1825020000E-01   6.5467550000E-01
  7.5329880000E-01   3.8174980000E-01   3.4532450000E-01
  8.9436460000E-01   8.4512860000E-01   4.3931260000E-01
  1.0563540000E-01   1.5487140000E-01   5.6068740000E-01
  8.1283580000E-01   1.0282310000E-01   9.0169700000E-01
  1.8716420000E-01   8.9717690000E-01   9.8302960000E-02
  1.2115740000E-01   2.3675870000E-01   8.9430860000E-01
  8.7884260000E-01   7.6324130000E-01   1.0569140000E-01
;
_tcod_database_code              20001938
_tcod_initial_cell_param_db_code 2013148
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2013148.cif
_tcod_initial_coordinate_db_code 2013148
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2013148.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.4128
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.178985
_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 6.0849690000E-01 6.2714830000E-01 5.7705610000E-01
C2 3.9150310000E-01 3.7285170000E-01 4.2294390000E-01
C3 6.6394740000E-01 4.2602570000E-01 6.8878910000E-01
C4 3.3605260000E-01 5.7397430000E-01 3.1121090000E-01
C5 8.6057110000E-01 4.3548280000E-01 7.5373150000E-01
C6 1.3942890000E-01 5.6451720000E-01 2.4626850000E-01
C7 8.0913460000E-01 6.0746360000E-01 8.3255260000E-01
C8 1.9086540000E-01 3.9253640000E-01 1.6744740000E-01
C9 7.6049010000E-01 8.0670780000E-01 7.1572030000E-01
C10 2.3950990000E-01 1.9329220000E-01 2.8427970000E-01
C11 5.1802770000E-01 9.1022580000E-01 7.7139940000E-01
C12 4.8197230000E-01 8.9774190000E-02 2.2860060000E-01
C13 3.3253130000E-01 7.8834180000E-01 7.8294650000E-01
C14 6.6746870000E-01 2.1165820000E-01 2.1705350000E-01
C15 3.6406000000E-01 7.2369870000E-01 6.3503940000E-01
C16 6.3594000000E-01 2.7630130000E-01 3.6496060000E-01
C17 7.7101500000E-01 7.6759460000E-01 5.6362880000E-01
C18 2.2898500000E-01 2.3240540000E-01 4.3637120000E-01
C19 9.2708720000E-01 2.4231320000E-01 8.5589940000E-01
C20 7.2912750000E-02 7.5768680000E-01 1.4410060000E-01
H1 1.5006770000E-01 1.0727940000E-01 9.6858400000E-01
H2 8.4993230000E-01 8.9272060000E-01 3.1415980000E-02
H3 6.2956890000E-01 6.0946530000E-01 4.6211970000E-01
H4 3.7043110000E-01 3.9053470000E-01 5.3788030000E-01
H5 5.1468340000E-01 3.8638350000E-01 7.8297280000E-01
H6 4.8531660000E-01 6.1361650000E-01 2.1702720000E-01
H7 7.1219990000E-01 3.0995170000E-01 6.2798580000E-01
H8 2.8780010000E-01 6.9004830000E-01 3.7201420000E-01
H9 1.1365630000E-02 4.6336300000E-01 6.5813120000E-01
H10 9.8863440000E-01 5.3663700000E-01 3.4186880000E-01
H11 9.5172940000E-01 6.1246100000E-01 8.7614420000E-01
H12 4.8270570000E-02 3.8753900000E-01 1.2385580000E-01
H13 6.6312350000E-01 5.8308520000E-01 9.3211330000E-01
H14 3.3687650000E-01 4.1691480000E-01 6.7886700000E-02
H15 8.8467470000E-01 9.0510830000E-01 6.9698400000E-01
H16 1.1532530000E-01 9.4891670000E-02 3.0301600000E-01
H17 5.0477520000E-01 9.3792830000E-01 8.8213550000E-01
H18 4.9522480000E-01 6.2071680000E-02 1.1786450000E-01
H19 4.9587620000E-01 5.3512630000E-02 6.9181850000E-01
H20 5.0412380000E-01 9.4648740000E-01 3.0818150000E-01
H21 3.3080590000E-01 6.5857810000E-01 8.7931410000E-01
H22 6.6919410000E-01 3.4142190000E-01 1.2068590000E-01
H23 1.6701720000E-01 8.7424760000E-01 8.0737730000E-01
H24 8.3298280000E-01 1.2575240000E-01 1.9262270000E-01
H25 3.2247520000E-01 8.4954330000E-01 5.4563380000E-01
H26 6.7752480000E-01 1.5045670000E-01 4.5436620000E-01
H27 2.4670120000E-01 6.1825020000E-01 6.5467550000E-01
H28 7.5329880000E-01 3.8174980000E-01 3.4532450000E-01
O1 8.9436460000E-01 8.4512860000E-01 4.3931260000E-01
O2 1.0563540000E-01 1.5487140000E-01 5.6068740000E-01
O3 8.1283580000E-01 1.0282310000E-01 9.0169700000E-01
O4 1.8716420000E-01 8.9717690000E-01 9.8302960000E-02
O5 1.2115740000E-01 2.3675870000E-01 8.9430860000E-01
O6 8.7884260000E-01 7.6324130000E-01 1.0569140000E-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
