#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001958.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_20001958
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 H24 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                69.7170883466771
_cell_angle_beta                 84.3693630128949
_cell_angle_gamma                77.1069038551633
_cell_formula_units_Z            1
_cell_length_a                   7.21144371928543
_cell_length_b                   7.42767015588247
_cell_length_c                   7.91591728124795
_cell_volume                     387.591
_journal_article_reference       014106
_cod_data_source_file            'data_0153.poscar.cif'
_tcod_computation_log_file
;cod-2224206       6.5969615E+00 2.8926000E+00 3.1123500E+00 3.7918000E-01 3.4915300E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  7.2070300000E+00  -6.5799730000E-02  -2.4353540000E-01
  1.7192870000E+00   7.2244080000E+00  -1.4921530000E-01
  1.0506500000E+00   2.7232460000E+00   7.3581120000E+00
C   H   O  
 22  24   4
Direct
  4.9059040000E-01   2.6270170000E-01   7.4571850000E-01
  5.0940960000E-01   7.3729830000E-01   2.5428150000E-01
  4.2019540000E-01   8.3297610000E-02   7.4815160000E-01
  5.7980460000E-01   9.1670240000E-01   2.5184840000E-01
  2.0345880000E-01   1.0882500000E-01   7.7197320000E-01
  7.9654120000E-01   8.9117500000E-01   2.2802680000E-01
  1.3459750000E-01   1.7017700000E-01   9.3677290000E-01
  8.6540250000E-01   8.2982300000E-01   6.3227080000E-02
  1.8345950000E-01   3.6880640000E-01   9.1055990000E-01
  8.1654050000E-01   6.3119360000E-01   8.9440140000E-02
  3.7586060000E-01   3.9675290000E-01   8.2119370000E-01
  6.2413940000E-01   6.0324710000E-01   1.7880630000E-01
  4.3440410000E-01   5.6949240000E-01   8.0738590000E-01
  5.6559590000E-01   4.3050760000E-01   1.9261410000E-01
  6.0475940000E-01   6.1257100000E-01   7.2116390000E-01
  3.9524060000E-01   3.8742900000E-01   2.7883610000E-01
  7.2048850000E-01   4.8067860000E-01   6.4739450000E-01
  2.7951150000E-01   5.1932140000E-01   3.5260550000E-01
  6.6533640000E-01   3.0684210000E-01   6.5881040000E-01
  3.3466360000E-01   6.9315790000E-01   3.4118960000E-01
  7.9502280000E-01   1.7381410000E-01   5.7774030000E-01
  2.0497720000E-01   8.2618590000E-01   4.2225970000E-01
  8.5417480000E-01   5.1117610000E-01   5.8173000000E-01
  1.4582520000E-01   4.8882390000E-01   4.1827000000E-01
  1.5207840000E-02   1.5877100000E-01   4.1731470000E-01
  9.8479220000E-01   8.4122900000E-01   5.8268530000E-01
  4.8870090000E-01   9.5405150000E-01   8.5713380000E-01
  5.1129910000E-01   4.5948480000E-02   1.4286620000E-01
  4.6415480000E-01   5.2806270000E-02   6.2316810000E-01
  5.3584520000E-01   9.4719370000E-01   3.7683190000E-01
  1.3839060000E-01   2.2231880000E-01   6.5178090000E-01
  8.6160940000E-01   7.7768120000E-01   3.4821910000E-01
  1.6102440000E-01   9.7261350000E-01   7.8213920000E-01
  8.3897560000E-01   2.7386480000E-02   2.1786080000E-01
  9.8053310000E-01   1.8217880000E-01   9.5771160000E-01
  1.9466910000E-02   8.1782120000E-01   4.2288390000E-02
  2.0156060000E-01   5.8587640000E-02   5.7366980000E-02
  7.9843940000E-01   9.4141240000E-01   9.4263310000E-01
  7.5917520000E-02   4.8561020000E-01   8.2621120000E-01
  9.2408250000E-01   5.1438980000E-01   1.7378880000E-01
  1.7574050000E-01   3.9404390000E-01   3.9464680000E-02
  8.2425950000E-01   6.0595610000E-01   9.6053530000E-01
  3.4253260000E-01   6.7175360000E-01   8.6502250000E-01
  6.5746740000E-01   3.2824640000E-01   1.3497750000E-01
  6.4746500000E-01   7.4651700000E-01   7.1064900000E-01
  3.5253500000E-01   2.5348300000E-01   2.8935100000E-01
  8.0268180000E-01   9.9318160000E-01   6.2676540000E-01
  1.9731820000E-01   6.8183840000E-03   3.7323460000E-01
  9.1208340000E-01   2.6136710000E-01   4.4685530000E-01
  8.7916560000E-02   7.3863290000E-01   5.5314470000E-01
;
_tcod_database_code              20001958
_tcod_initial_cell_param_db_code 2224206
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2224206.cif
_tcod_initial_coordinate_db_code 2224206
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2224206.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.8926
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.49153
_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 4.9059040000E-01 2.6270170000E-01 7.4571850000E-01
C2 5.0940960000E-01 7.3729830000E-01 2.5428150000E-01
C3 4.2019540000E-01 8.3297610000E-02 7.4815160000E-01
C4 5.7980460000E-01 9.1670240000E-01 2.5184840000E-01
C5 2.0345880000E-01 1.0882500000E-01 7.7197320000E-01
C6 7.9654120000E-01 8.9117500000E-01 2.2802680000E-01
C7 1.3459750000E-01 1.7017700000E-01 9.3677290000E-01
C8 8.6540250000E-01 8.2982300000E-01 6.3227080000E-02
C9 1.8345950000E-01 3.6880640000E-01 9.1055990000E-01
C10 8.1654050000E-01 6.3119360000E-01 8.9440140000E-02
C11 3.7586060000E-01 3.9675290000E-01 8.2119370000E-01
C12 6.2413940000E-01 6.0324710000E-01 1.7880630000E-01
C13 4.3440410000E-01 5.6949240000E-01 8.0738590000E-01
C14 5.6559590000E-01 4.3050760000E-01 1.9261410000E-01
C15 6.0475940000E-01 6.1257100000E-01 7.2116390000E-01
C16 3.9524060000E-01 3.8742900000E-01 2.7883610000E-01
C17 7.2048850000E-01 4.8067860000E-01 6.4739450000E-01
C18 2.7951150000E-01 5.1932140000E-01 3.5260550000E-01
C19 6.6533640000E-01 3.0684210000E-01 6.5881040000E-01
C20 3.3466360000E-01 6.9315790000E-01 3.4118960000E-01
C21 7.9502280000E-01 1.7381410000E-01 5.7774030000E-01
C22 2.0497720000E-01 8.2618590000E-01 4.2225970000E-01
H1 8.5417480000E-01 5.1117610000E-01 5.8173000000E-01
H2 1.4582520000E-01 4.8882390000E-01 4.1827000000E-01
H3 1.5207840000E-02 1.5877100000E-01 4.1731470000E-01
H4 9.8479220000E-01 8.4122900000E-01 5.8268530000E-01
H5 4.8870090000E-01 9.5405150000E-01 8.5713380000E-01
H6 5.1129910000E-01 4.5948480000E-02 1.4286620000E-01
H7 4.6415480000E-01 5.2806270000E-02 6.2316810000E-01
H8 5.3584520000E-01 9.4719370000E-01 3.7683190000E-01
H9 1.3839060000E-01 2.2231880000E-01 6.5178090000E-01
H10 8.6160940000E-01 7.7768120000E-01 3.4821910000E-01
H11 1.6102440000E-01 9.7261350000E-01 7.8213920000E-01
H12 8.3897560000E-01 2.7386480000E-02 2.1786080000E-01
H13 9.8053310000E-01 1.8217880000E-01 9.5771160000E-01
H14 1.9466910000E-02 8.1782120000E-01 4.2288390000E-02
H15 2.0156060000E-01 5.8587640000E-02 5.7366980000E-02
H16 7.9843940000E-01 9.4141240000E-01 9.4263310000E-01
H17 7.5917520000E-02 4.8561020000E-01 8.2621120000E-01
H18 9.2408250000E-01 5.1438980000E-01 1.7378880000E-01
H19 1.7574050000E-01 3.9404390000E-01 3.9464680000E-02
H20 8.2425950000E-01 6.0595610000E-01 9.6053530000E-01
H21 3.4253260000E-01 6.7175360000E-01 8.6502250000E-01
H22 6.5746740000E-01 3.2824640000E-01 1.3497750000E-01
H23 6.4746500000E-01 7.4651700000E-01 7.1064900000E-01
H24 3.5253500000E-01 2.5348300000E-01 2.8935100000E-01
O1 8.0268180000E-01 9.9318160000E-01 6.2676540000E-01
O2 1.9731820000E-01 6.8183840000E-03 3.7323460000E-01
O3 9.1208340000E-01 2.6136710000E-01 4.4685530000E-01
O4 8.7916560000E-02 7.3863290000E-01 5.5314470000E-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
