#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001904.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_20001904
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 O4'
_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                 93.4059403578766
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.74114954164725
_cell_length_b                   5.851556
_cell_length_c                   10.2203577267978
_cell_volume                     402.442
_journal_article_reference       014106
_cod_data_source_file            'data_0099.poscar.cif'
_tcod_computation_log_file
;cod-2229755       6.2739403E+00 3.6995000E+00 2.8483700E+00 4.1157000E-01 3.2599400E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.7406190000E+00   0.0000000000E+00  -8.4573280000E-02
  0.0000000000E+00   5.8515560000E+00   0.0000000000E+00
 -4.7914600000E-01   0.0000000000E+00   1.0209120000E+01
C   H   O  
 20  28   4
Direct
  2.1547090000E-01   3.3536720000E-01   4.3426940000E-01
  7.8452910000E-01   8.3536720000E-01   5.6573060000E-01
  2.4853280000E-01   2.9948560000E-01   3.0178520000E-01
  7.5146720000E-01   7.9948560000E-01   6.9821480000E-01
  2.9775440000E-01   8.0981460000E-02   2.5970740000E-01
  7.0224560000E-01   5.8098150000E-01   7.4029260000E-01
  3.2034150000E-01   9.0180250000E-01   3.5002900000E-01
  6.7965850000E-01   4.0180250000E-01   6.4997100000E-01
  2.9196190000E-01   9.4195390000E-01   4.8170780000E-01
  7.0803810000E-01   4.4195390000E-01   5.1829220000E-01
  2.3611010000E-01   1.5821190000E-01   5.2627430000E-01
  7.6388990000E-01   6.5821190000E-01   4.7372570000E-01
  2.0390760000E-01   1.8941540000E-01   6.7070900000E-01
  7.9609240000E-01   6.8941540000E-01   3.2929100000E-01
  1.9816050000E-01   4.3734990000E-01   7.1829850000E-01
  8.0183950000E-01   9.3734990000E-01   2.8170150000E-01
  1.7585700000E-01   4.5346670000E-01   8.6590870000E-01
  8.2414300000E-01   9.5346670000E-01   1.3409130000E-01
  1.8236410000E-01   6.9809520000E-01   9.1658730000E-01
  8.1763590000E-01   1.9809520000E-01   8.3412680000E-02
  1.7336560000E-01   5.0417320000E-01   4.6521360000E-01
  8.2663440000E-01   4.1732460000E-03   5.3478640000E-01
  2.3318400000E-01   4.3799120000E-01   2.3114300000E-01
  7.6681600000E-01   9.3799120000E-01   7.6885700000E-01
  3.6549410000E-01   7.3549160000E-01   3.1629270000E-01
  6.3450590000E-01   2.3549160000E-01   6.8370730000E-01
  3.1592870000E-01   8.0445680000E-01   5.5197100000E-01
  6.8407130000E-01   3.0445680000E-01   4.4802900000E-01
  6.4672160000E-02   1.0536640000E-01   6.9428070000E-01
  9.3532780000E-01   6.0536640000E-01   3.0571930000E-01
  3.2113890000E-01   9.6546410000E-02   7.2771830000E-01
  6.7886110000E-01   5.9654640000E-01   2.7228170000E-01
  7.3856060000E-02   5.2886840000E-01   6.6888260000E-01
  9.2614390000E-01   2.8868350000E-02   3.3111740000E-01
  3.3337760000E-01   5.2716080000E-01   6.9394160000E-01
  6.6662240000E-01   2.7160790000E-02   3.0605840000E-01
  3.7877160000E-02   3.7082250000E-01   8.9049060000E-01
  9.6212280000E-01   8.7082250000E-01   1.0950940000E-01
  5.6467930000E-02   7.9791670000E-01   8.7541880000E-01
  9.4353210000E-01   2.9791670000E-01   1.2458120000E-01
  3.1860180000E-01   7.8442780000E-01   8.9009100000E-01
  6.8139820000E-01   2.8442780000E-01   1.0990900000E-01
  1.7954260000E-01   6.9875030000E-01   2.3079940000E-02
  8.2045740000E-01   1.9875030000E-01   9.7692010000E-01
  3.1416790000E-01   1.6367280000E-01   6.8551150000E-02
  6.8583210000E-01   6.6367280000E-01   9.3144880000E-01
  4.6245590000E-01   3.8309010000E-01   9.1845250000E-01
  5.3754410000E-01   8.8309010000E-01   8.1547460000E-02
  3.2500890000E-01   2.9523490000E-02   1.3008790000E-01
  6.7499110000E-01   5.2952350000E-01   8.6991210000E-01
  3.3193990000E-01   3.1852180000E-01   9.3797560000E-01
  6.6806010000E-01   8.1852180000E-01   6.2024390000E-02
;
_tcod_database_code              20001904
_tcod_initial_cell_param_db_code 2229755
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2229755.cif
_tcod_initial_coordinate_db_code 2229755
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2229755.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.6995
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.25994
_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 2.1547090000E-01 3.3536720000E-01 4.3426940000E-01
C2 7.8452910000E-01 8.3536720000E-01 5.6573060000E-01
C3 2.4853280000E-01 2.9948560000E-01 3.0178520000E-01
C4 7.5146720000E-01 7.9948560000E-01 6.9821480000E-01
C5 2.9775440000E-01 8.0981460000E-02 2.5970740000E-01
C6 7.0224560000E-01 5.8098150000E-01 7.4029260000E-01
C7 3.2034150000E-01 9.0180250000E-01 3.5002900000E-01
C8 6.7965850000E-01 4.0180250000E-01 6.4997100000E-01
C9 2.9196190000E-01 9.4195390000E-01 4.8170780000E-01
C10 7.0803810000E-01 4.4195390000E-01 5.1829220000E-01
C11 2.3611010000E-01 1.5821190000E-01 5.2627430000E-01
C12 7.6388990000E-01 6.5821190000E-01 4.7372570000E-01
C13 2.0390760000E-01 1.8941540000E-01 6.7070900000E-01
C14 7.9609240000E-01 6.8941540000E-01 3.2929100000E-01
C15 1.9816050000E-01 4.3734990000E-01 7.1829850000E-01
C16 8.0183950000E-01 9.3734990000E-01 2.8170150000E-01
C17 1.7585700000E-01 4.5346670000E-01 8.6590870000E-01
C18 8.2414300000E-01 9.5346670000E-01 1.3409130000E-01
C19 1.8236410000E-01 6.9809520000E-01 9.1658730000E-01
C20 8.1763590000E-01 1.9809520000E-01 8.3412680000E-02
H1 1.7336560000E-01 5.0417320000E-01 4.6521360000E-01
H2 8.2663440000E-01 4.1732460000E-03 5.3478640000E-01
H3 2.3318400000E-01 4.3799120000E-01 2.3114300000E-01
H4 7.6681600000E-01 9.3799120000E-01 7.6885700000E-01
H5 3.6549410000E-01 7.3549160000E-01 3.1629270000E-01
H6 6.3450590000E-01 2.3549160000E-01 6.8370730000E-01
H7 3.1592870000E-01 8.0445680000E-01 5.5197100000E-01
H8 6.8407130000E-01 3.0445680000E-01 4.4802900000E-01
H9 6.4672160000E-02 1.0536640000E-01 6.9428070000E-01
H10 9.3532780000E-01 6.0536640000E-01 3.0571930000E-01
H11 3.2113890000E-01 9.6546410000E-02 7.2771830000E-01
H12 6.7886110000E-01 5.9654640000E-01 2.7228170000E-01
H13 7.3856060000E-02 5.2886840000E-01 6.6888260000E-01
H14 9.2614390000E-01 2.8868350000E-02 3.3111740000E-01
H15 3.3337760000E-01 5.2716080000E-01 6.9394160000E-01
H16 6.6662240000E-01 2.7160790000E-02 3.0605840000E-01
H17 3.7877160000E-02 3.7082250000E-01 8.9049060000E-01
H18 9.6212280000E-01 8.7082250000E-01 1.0950940000E-01
H19 5.6467930000E-02 7.9791670000E-01 8.7541880000E-01
H20 9.4353210000E-01 2.9791670000E-01 1.2458120000E-01
H21 3.1860180000E-01 7.8442780000E-01 8.9009100000E-01
H22 6.8139820000E-01 2.8442780000E-01 1.0990900000E-01
H23 1.7954260000E-01 6.9875030000E-01 2.3079940000E-02
H24 8.2045740000E-01 1.9875030000E-01 9.7692010000E-01
H25 3.1416790000E-01 1.6367280000E-01 6.8551150000E-02
H26 6.8583210000E-01 6.6367280000E-01 9.3144880000E-01
H27 4.6245590000E-01 3.8309010000E-01 9.1845250000E-01
H28 5.3754410000E-01 8.8309010000E-01 8.1547460000E-02
O1 3.2500890000E-01 2.9523490000E-02 1.3008790000E-01
O2 6.7499110000E-01 5.2952350000E-01 8.6991210000E-01
O3 3.3193990000E-01 3.1852180000E-01 9.3797560000E-01
O4 6.6806010000E-01 8.1852180000E-01 6.2024390000E-02
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
