#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001912.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_20001912
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 H20 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                97.7763987724734
_cell_angle_beta                 96.4314443423347
_cell_angle_gamma                116.746646389724
_cell_formula_units_Z            1
_cell_length_a                   7.00110286310257
_cell_length_b                   6.84999000346612
_cell_length_c                   8.80018625891339
_cell_volume                     366.214
_journal_article_reference       014106
_cod_data_source_file            'data_0107.poscar.cif'
_tcod_computation_log_file
;cod-2206059       6.6727329E+00 2.0769000E+00 3.5453200E+00 8.1121200E-01 4.3565320E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  7.0008470000E+00  -1.9562640000E-02  -5.6567530000E-02
 -3.0667020000E+00   6.1241780000E+00  -1.1020760000E-01
 -9.2089470000E-01  -1.6382820000E+00   8.5971660000E+00
C   H   O  
 20  20   4
Direct
  8.2894850000E-02   2.4858420000E-01   2.3664740000E-01
  9.1710510000E-01   7.5141580000E-01   7.6335260000E-01
  2.4494190000E-01   2.7121630000E-01   3.5765390000E-01
  7.5505810000E-01   7.2878370000E-01   6.4234610000E-01
  4.4595830000E-01   3.0253760000E-01   3.2589830000E-01
  5.5404170000E-01   6.9746240000E-01   6.7410170000E-01
  4.8464440000E-01   3.0410030000E-01   1.7268130000E-01
  5.1535560000E-01   6.9589970000E-01   8.2731870000E-01
  3.2379850000E-01   2.8019530000E-01   5.3184270000E-02
  6.7620150000E-01   7.1980470000E-01   9.4681570000E-01
  1.2174040000E-01   2.5891360000E-01   8.2285520000E-02
  8.7825960000E-01   7.4108640000E-01   9.1771450000E-01
  9.5431060000E-01   2.4197410000E-01   9.6080380000E-01
  4.5689400000E-02   7.5802590000E-01   3.9196200000E-02
  9.7147560000E-01   2.5569470000E-01   8.0978940000E-01
  2.8524390000E-02   7.4430530000E-01   1.9021060000E-01
  7.9946030000E-01   2.3495180000E-01   6.9073230000E-01
  2.0053970000E-01   7.6504820000E-01   3.0926770000E-01
  5.7395380000E-01   1.8164980000E-01   7.2059110000E-01
  4.2604620000E-01   8.1835020000E-01   2.7940890000E-01
  8.7988290000E-01   2.3495310000E-01   3.7503420000E-01
  1.2011710000E-01   7.6504690000E-01   6.2496580000E-01
  2.1053480000E-01   2.6427690000E-01   4.7469540000E-01
  7.8946520000E-01   7.3572310000E-01   5.2530460000E-01
  5.7187420000E-01   3.2060270000E-01   4.1869850000E-01
  4.2812580000E-01   6.7939730000E-01   5.8130150000E-01
  6.3929990000E-01   3.2179100000E-01   1.4940010000E-01
  3.6070010000E-01   6.7820900000E-01   8.5059990000E-01
  3.5332260000E-01   2.7870770000E-01   9.3521300000E-01
  6.4667740000E-01   7.2129230000E-01   6.4787020000E-02
  8.0298340000E-01   2.1618780000E-01   9.9623960000E-01
  1.9701660000E-01   7.8381220000E-01   3.7603670000E-03
  1.2067920000E-01   2.8435780000E-01   7.6862300000E-01
  8.7932080000E-01   7.1564220000E-01   2.3137700000E-01
  5.5871060000E-01   3.3457700000E-01   7.3559210000E-01
  4.4128940000E-01   6.6542300000E-01   2.6440790000E-01
  5.3625340000E-01   1.0784070000E-01   8.2242450000E-01
  4.6374660000E-01   8.9215930000E-01   1.7757550000E-01
  4.5338240000E-01   6.5606700000E-02   6.1802730000E-01
  5.4661760000E-01   9.3439330000E-01   3.8197270000E-01
  8.3835030000E-01   2.6296190000E-01   5.5680940000E-01
  1.6164970000E-01   7.3703810000E-01   4.4319060000E-01
  8.8230060000E-01   2.1389860000E-01   2.6175560000E-01
  1.1769940000E-01   7.8610140000E-01   7.3824440000E-01
;
_tcod_database_code              20001912
_tcod_initial_cell_param_db_code 2206059
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2206059.cif
_tcod_initial_coordinate_db_code 2206059
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2206059.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.0769
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.356532
_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 8.2894850000E-02 2.4858420000E-01 2.3664740000E-01
C2 9.1710510000E-01 7.5141580000E-01 7.6335260000E-01
C3 2.4494190000E-01 2.7121630000E-01 3.5765390000E-01
C4 7.5505810000E-01 7.2878370000E-01 6.4234610000E-01
C5 4.4595830000E-01 3.0253760000E-01 3.2589830000E-01
C6 5.5404170000E-01 6.9746240000E-01 6.7410170000E-01
C7 4.8464440000E-01 3.0410030000E-01 1.7268130000E-01
C8 5.1535560000E-01 6.9589970000E-01 8.2731870000E-01
C9 3.2379850000E-01 2.8019530000E-01 5.3184270000E-02
C10 6.7620150000E-01 7.1980470000E-01 9.4681570000E-01
C11 1.2174040000E-01 2.5891360000E-01 8.2285520000E-02
C12 8.7825960000E-01 7.4108640000E-01 9.1771450000E-01
C13 9.5431060000E-01 2.4197410000E-01 9.6080380000E-01
C14 4.5689400000E-02 7.5802590000E-01 3.9196200000E-02
C15 9.7147560000E-01 2.5569470000E-01 8.0978940000E-01
C16 2.8524390000E-02 7.4430530000E-01 1.9021060000E-01
C17 7.9946030000E-01 2.3495180000E-01 6.9073230000E-01
C18 2.0053970000E-01 7.6504820000E-01 3.0926770000E-01
C19 5.7395380000E-01 1.8164980000E-01 7.2059110000E-01
C20 4.2604620000E-01 8.1835020000E-01 2.7940890000E-01
H1 8.7988290000E-01 2.3495310000E-01 3.7503420000E-01
H2 1.2011710000E-01 7.6504690000E-01 6.2496580000E-01
H3 2.1053480000E-01 2.6427690000E-01 4.7469540000E-01
H4 7.8946520000E-01 7.3572310000E-01 5.2530460000E-01
H5 5.7187420000E-01 3.2060270000E-01 4.1869850000E-01
H6 4.2812580000E-01 6.7939730000E-01 5.8130150000E-01
H7 6.3929990000E-01 3.2179100000E-01 1.4940010000E-01
H8 3.6070010000E-01 6.7820900000E-01 8.5059990000E-01
H9 3.5332260000E-01 2.7870770000E-01 9.3521300000E-01
H10 6.4667740000E-01 7.2129230000E-01 6.4787020000E-02
H11 8.0298340000E-01 2.1618780000E-01 9.9623960000E-01
H12 1.9701660000E-01 7.8381220000E-01 3.7603670000E-03
H13 1.2067920000E-01 2.8435780000E-01 7.6862300000E-01
H14 8.7932080000E-01 7.1564220000E-01 2.3137700000E-01
H15 5.5871060000E-01 3.3457700000E-01 7.3559210000E-01
H16 4.4128940000E-01 6.6542300000E-01 2.6440790000E-01
H17 5.3625340000E-01 1.0784070000E-01 8.2242450000E-01
H18 4.6374660000E-01 8.9215930000E-01 1.7757550000E-01
H19 4.5338240000E-01 6.5606700000E-02 6.1802730000E-01
H20 5.4661760000E-01 9.3439330000E-01 3.8197270000E-01
O1 8.3835030000E-01 2.6296190000E-01 5.5680940000E-01
O2 1.6164970000E-01 7.3703810000E-01 4.4319060000E-01
O3 8.8230060000E-01 2.1389860000E-01 2.6175560000E-01
O4 1.1769940000E-01 7.8610140000E-01 7.3824440000E-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
