#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001930.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_20001930
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 H20 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                107.641260358522
_cell_angle_beta                 89.6199018222041
_cell_angle_gamma                91.7347403142918
_cell_formula_units_Z            1
_cell_length_a                   6.92516512327567
_cell_length_b                   7.46716714676396
_cell_length_c                   7.87379644718151
_cell_volume                     387.838
_journal_article_reference       014106
_cod_data_source_file            'data_0125.poscar.cif'
_tcod_computation_log_file
;cod-2228774       6.7689487E+00 2.4106000E+00 3.3053500E+00 4.5035100E-01 3.7557010E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.9232940000E+00   1.3073030000E-01   9.3924240000E-02
 -3.7157940000E-01   7.4495070000E+00   3.5406130000E-01
  3.9028090000E-03  -2.7424590000E+00   7.3807570000E+00
C   H   O  
 22  20   6
Direct
  3.0138850000E-01   6.7858700000E-01   9.8976270000E-01
  6.9861150000E-01   3.2141300000E-01   1.0237270000E-02
  2.1527000000E-01   7.9251520000E-01   1.4407190000E-01
  7.8473000000E-01   2.0748480000E-01   8.5592810000E-01
  3.2663960000E-01   9.3173930000E-01   2.6320250000E-01
  6.7336040000E-01   6.8260720000E-02   7.3679750000E-01
  5.2369310000E-01   9.5736540000E-01   2.2738730000E-01
  4.7630690000E-01   4.2634590000E-02   7.7261270000E-01
  6.0813470000E-01   8.4494900000E-01   7.2407340000E-02
  3.9186530000E-01   1.5505100000E-01   9.2759270000E-01
  4.9629500000E-01   7.0351570000E-01   9.4936950000E-01
  5.0370500000E-01   2.9648430000E-01   5.0630500000E-02
  5.7319010000E-01   5.8138460000E-01   7.8514230000E-01
  4.2680990000E-01   4.1861540000E-01   2.1485770000E-01
  4.5584270000E-01   4.4482010000E-01   6.7657160000E-01
  5.4415730000E-01   5.5517990000E-01   3.2342840000E-01
  2.5787730000E-01   4.1590620000E-01   7.1741030000E-01
  7.4212270000E-01   5.8409380000E-01   2.8258970000E-01
  8.2806630000E-01   1.2434100000E-01   3.3160670000E-01
  1.7193370000E-01   8.7565900000E-01   6.6839330000E-01
  7.7969320000E-01   6.0730730000E-01   7.3835500000E-01
  2.2030680000E-01   3.9269270000E-01   2.6164500000E-01
  6.6458070000E-02   7.6494590000E-01   1.7334490000E-01
  9.3354190000E-01   2.3505410000E-01   8.2665510000E-01
  2.6578970000E-01   2.0754920000E-02   3.8577010000E-01
  7.3421030000E-01   9.7924510000E-01   6.1422990000E-01
  7.5859360000E-01   8.6531090000E-01   4.3526500000E-02
  2.4140640000E-01   1.3468910000E-01   9.5647350000E-01
  5.0881360000E-01   3.4774960000E-01   5.5500840000E-01
  4.9118640000E-01   6.5225040000E-01   4.4499160000E-01
  8.7285140000E-01   2.4696640000E-01   4.4024380000E-01
  1.2714860000E-01   7.5303360000E-01   5.5975620000E-01
  8.6022090000E-01   1.4659510000E-01   2.0329030000E-01
  1.3977910000E-01   8.5340490000E-01   7.9670970000E-01
  9.0118220000E-01   1.3028640000E-03   3.4316820000E-01
  9.8817790000E-02   9.9869720000E-01   6.5683180000E-01
  8.2182570000E-01   5.0003430000E-01   6.1719500000E-01
  1.7817430000E-01   4.9996570000E-01   3.8280500000E-01
  8.7554300000E-01   6.0116170000E-01   8.4570210000E-01
  1.2445700000E-01   3.9883830000E-01   1.5429790000E-01
  8.0252690000E-01   7.4474020000E-01   7.1787570000E-01
  1.9747310000E-01   2.5525980000E-01   2.8212430000E-01
  1.8568360000E-01   5.3589170000E-01   8.7833360000E-01
  8.1431640000E-01   4.6410830000E-01   1.2166640000E-01
  6.2060380000E-01   1.0101320000E-01   3.5319270000E-01
  3.7939620000E-01   8.9898690000E-01   6.4680730000E-01
  1.4295010000E-01   2.9557710000E-01   6.2625720000E-01
  8.5704990000E-01   7.0442290000E-01   3.7374280000E-01
;
_tcod_database_code              20001930
_tcod_initial_cell_param_db_code 2228774
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2228774.cif
_tcod_initial_coordinate_db_code 2228774
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2228774.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.4106
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.755701
_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 3.0138850000E-01 6.7858700000E-01 9.8976270000E-01
C2 6.9861150000E-01 3.2141300000E-01 1.0237270000E-02
C3 2.1527000000E-01 7.9251520000E-01 1.4407190000E-01
C4 7.8473000000E-01 2.0748480000E-01 8.5592810000E-01
C5 3.2663960000E-01 9.3173930000E-01 2.6320250000E-01
C6 6.7336040000E-01 6.8260720000E-02 7.3679750000E-01
C7 5.2369310000E-01 9.5736540000E-01 2.2738730000E-01
C8 4.7630690000E-01 4.2634590000E-02 7.7261270000E-01
C9 6.0813470000E-01 8.4494900000E-01 7.2407340000E-02
C10 3.9186530000E-01 1.5505100000E-01 9.2759270000E-01
C11 4.9629500000E-01 7.0351570000E-01 9.4936950000E-01
C12 5.0370500000E-01 2.9648430000E-01 5.0630500000E-02
C13 5.7319010000E-01 5.8138460000E-01 7.8514230000E-01
C14 4.2680990000E-01 4.1861540000E-01 2.1485770000E-01
C15 4.5584270000E-01 4.4482010000E-01 6.7657160000E-01
C16 5.4415730000E-01 5.5517990000E-01 3.2342840000E-01
C17 2.5787730000E-01 4.1590620000E-01 7.1741030000E-01
C18 7.4212270000E-01 5.8409380000E-01 2.8258970000E-01
C19 8.2806630000E-01 1.2434100000E-01 3.3160670000E-01
C20 1.7193370000E-01 8.7565900000E-01 6.6839330000E-01
C21 7.7969320000E-01 6.0730730000E-01 7.3835500000E-01
C22 2.2030680000E-01 3.9269270000E-01 2.6164500000E-01
H1 6.6458070000E-02 7.6494590000E-01 1.7334490000E-01
H2 9.3354190000E-01 2.3505410000E-01 8.2665510000E-01
H3 2.6578970000E-01 2.0754920000E-02 3.8577010000E-01
H4 7.3421030000E-01 9.7924510000E-01 6.1422990000E-01
H5 7.5859360000E-01 8.6531090000E-01 4.3526500000E-02
H6 2.4140640000E-01 1.3468910000E-01 9.5647350000E-01
H7 5.0881360000E-01 3.4774960000E-01 5.5500840000E-01
H8 4.9118640000E-01 6.5225040000E-01 4.4499160000E-01
H9 8.7285140000E-01 2.4696640000E-01 4.4024380000E-01
H10 1.2714860000E-01 7.5303360000E-01 5.5975620000E-01
H11 8.6022090000E-01 1.4659510000E-01 2.0329030000E-01
H12 1.3977910000E-01 8.5340490000E-01 7.9670970000E-01
H13 9.0118220000E-01 1.3028640000E-03 3.4316820000E-01
H14 9.8817790000E-02 9.9869720000E-01 6.5683180000E-01
H15 8.2182570000E-01 5.0003430000E-01 6.1719500000E-01
H16 1.7817430000E-01 4.9996570000E-01 3.8280500000E-01
H17 8.7554300000E-01 6.0116170000E-01 8.4570210000E-01
H18 1.2445700000E-01 3.9883830000E-01 1.5429790000E-01
H19 8.0252690000E-01 7.4474020000E-01 7.1787570000E-01
H20 1.9747310000E-01 2.5525980000E-01 2.8212430000E-01
O1 1.8568360000E-01 5.3589170000E-01 8.7833360000E-01
O2 8.1431640000E-01 4.6410830000E-01 1.2166640000E-01
O3 6.2060380000E-01 1.0101320000E-01 3.5319270000E-01
O4 3.7939620000E-01 8.9898690000E-01 6.4680730000E-01
O5 1.4295010000E-01 2.9557710000E-01 6.2625720000E-01
O6 8.5704990000E-01 7.0442290000E-01 3.7374280000E-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
