#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001933.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_20001933
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 H22 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                103.696256939148
_cell_angle_beta                 91.7562808157224
_cell_angle_gamma                101.591543366488
_cell_formula_units_Z            1
_cell_length_a                   5.17831047440539
_cell_length_b                   6.79207719282114
_cell_length_c                   11.6449188160811
_cell_volume                     388.488
_journal_article_reference       014106
_cod_data_source_file            'data_0128.poscar.cif'
_tcod_computation_log_file
;cod-4114988       6.6679982E+00 1.9450000E+00 3.3238900E+00 4.0338500E-01 3.7272750E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.1780790000E+00   4.6015590000E-02   1.6727360000E-02
 -1.4235890000E+00   6.6407940000E+00  -7.4578830000E-02
 -3.6879250000E-01  -2.7721420000E+00   1.1304130000E+01
C   H   O  
 22  22   4
Direct
  9.1164660000E-01   3.6792170000E-01   2.6134180000E-01
  8.8353390000E-02   6.3207830000E-01   7.3865820000E-01
  1.3369670000E-01   4.7280280000E-01   3.5083530000E-01
  8.6630330000E-01   5.2719720000E-01   6.4916470000E-01
  1.1885940000E-01   5.2093550000E-01   4.6983390000E-01
  8.8114060000E-01   4.7906450000E-01   5.3016610000E-01
  8.0785470000E-01   2.1359360000E-01   5.2707000000E-02
  1.9214530000E-01   7.8640640000E-01   9.4729300000E-01
  9.3823460000E-01   1.9799050000E-01   9.3798110000E-01
  6.1765470000E-02   8.0200950000E-01   6.2018920000E-02
  8.0087310000E-01   6.3522060000E-02   8.3450860000E-01
  1.9912690000E-01   9.3647790000E-01   1.6549140000E-01
  9.1658620000E-01   4.1207020000E-02   7.2694520000E-01
  8.3413820000E-02   9.5879300000E-01   2.7305480000E-01
  1.7417070000E-01   1.4874140000E-01   7.1946870000E-01
  8.2582930000E-01   8.5125860000E-01   2.8053130000E-01
  3.1084940000E-01   2.8296490000E-01   8.2371020000E-01
  6.8915060000E-01   7.1703510000E-01   1.7628980000E-01
  1.9414870000E-01   3.0781630000E-01   9.3131680000E-01
  8.0585130000E-01   6.9218370000E-01   6.8683200000E-02
  3.0103080000E-01   1.1640980000E-01   6.0334130000E-01
  6.9896920000E-01   8.8359020000E-01   3.9665870000E-01
  3.2449340000E-01   5.0438090000E-01   3.1590050000E-01
  6.7550660000E-01   4.9561910000E-01   6.8409950000E-01
  3.0004580000E-01   5.9715020000E-01   5.2534410000E-01
  6.9995420000E-01   4.0284980000E-01   4.7465590000E-01
  6.3885420000E-01   2.8749390000E-01   5.4121670000E-02
  3.6114580000E-01   7.1250610000E-01   9.4587830000E-01
  7.3884950000E-01   6.0269560000E-02   6.8405020000E-02
  2.6115050000E-01   9.3973040000E-01   9.3159500000E-01
  6.0658300000E-01   9.7032400000E-01   8.3654400000E-01
  3.9341700000E-01   2.9675980000E-02   1.6345600000E-01
  8.0739990000E-01   9.3245080000E-01   6.4881920000E-01
  1.9260010000E-01   6.7549220000E-02   3.5118080000E-01
  5.1116730000E-01   3.6720590000E-01   8.2122420000E-01
  4.8883270000E-01   6.3279410000E-01   1.7877580000E-01
  3.0166280000E-01   4.1076550000E-01   1.1168610000E-02
  6.9833720000E-01   5.8923450000E-01   9.8883140000E-01
  2.8421590000E-01   2.3848010000E-01   5.5806870000E-01
  7.1578410000E-01   7.6151990000E-01   4.4193130000E-01
  5.1119080000E-01   1.1941140000E-01   6.1729170000E-01
  4.8880920000E-01   8.8058860000E-01   3.8270830000E-01
  2.0687660000E-01   9.6757120000E-01   5.4342010000E-01
  7.9312340000E-01   3.2428830000E-02   4.5657990000E-01
  6.7727340000E-01   3.1197190000E-01   2.7848990000E-01
  3.2272660000E-01   6.8802810000E-01   7.2151010000E-01
  2.5017180000E-03   3.3548650000E-01   1.5073030000E-01
  9.9749830000E-01   6.6451350000E-01   8.4926970000E-01
;
_tcod_database_code              20001933
_tcod_initial_cell_param_db_code 4114988
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4114988.cif
_tcod_initial_coordinate_db_code 4114988
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4114988.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    1.945
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.727275
_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 9.1164660000E-01 3.6792170000E-01 2.6134180000E-01
C2 8.8353390000E-02 6.3207830000E-01 7.3865820000E-01
C3 1.3369670000E-01 4.7280280000E-01 3.5083530000E-01
C4 8.6630330000E-01 5.2719720000E-01 6.4916470000E-01
C5 1.1885940000E-01 5.2093550000E-01 4.6983390000E-01
C6 8.8114060000E-01 4.7906450000E-01 5.3016610000E-01
C7 8.0785470000E-01 2.1359360000E-01 5.2707000000E-02
C8 1.9214530000E-01 7.8640640000E-01 9.4729300000E-01
C9 9.3823460000E-01 1.9799050000E-01 9.3798110000E-01
C10 6.1765470000E-02 8.0200950000E-01 6.2018920000E-02
C11 8.0087310000E-01 6.3522060000E-02 8.3450860000E-01
C12 1.9912690000E-01 9.3647790000E-01 1.6549140000E-01
C13 9.1658620000E-01 4.1207020000E-02 7.2694520000E-01
C14 8.3413820000E-02 9.5879300000E-01 2.7305480000E-01
C15 1.7417070000E-01 1.4874140000E-01 7.1946870000E-01
C16 8.2582930000E-01 8.5125860000E-01 2.8053130000E-01
C17 3.1084940000E-01 2.8296490000E-01 8.2371020000E-01
C18 6.8915060000E-01 7.1703510000E-01 1.7628980000E-01
C19 1.9414870000E-01 3.0781630000E-01 9.3131680000E-01
C20 8.0585130000E-01 6.9218370000E-01 6.8683200000E-02
C21 3.0103080000E-01 1.1640980000E-01 6.0334130000E-01
C22 6.9896920000E-01 8.8359020000E-01 3.9665870000E-01
H1 3.2449340000E-01 5.0438090000E-01 3.1590050000E-01
H2 6.7550660000E-01 4.9561910000E-01 6.8409950000E-01
H3 3.0004580000E-01 5.9715020000E-01 5.2534410000E-01
H4 6.9995420000E-01 4.0284980000E-01 4.7465590000E-01
H5 6.3885420000E-01 2.8749390000E-01 5.4121670000E-02
H6 3.6114580000E-01 7.1250610000E-01 9.4587830000E-01
H7 7.3884950000E-01 6.0269560000E-02 6.8405020000E-02
H8 2.6115050000E-01 9.3973040000E-01 9.3159500000E-01
H9 6.0658300000E-01 9.7032400000E-01 8.3654400000E-01
H10 3.9341700000E-01 2.9675980000E-02 1.6345600000E-01
H11 8.0739990000E-01 9.3245080000E-01 6.4881920000E-01
H12 1.9260010000E-01 6.7549220000E-02 3.5118080000E-01
H13 5.1116730000E-01 3.6720590000E-01 8.2122420000E-01
H14 4.8883270000E-01 6.3279410000E-01 1.7877580000E-01
H15 3.0166280000E-01 4.1076550000E-01 1.1168610000E-02
H16 6.9833720000E-01 5.8923450000E-01 9.8883140000E-01
H17 2.8421590000E-01 2.3848010000E-01 5.5806870000E-01
H18 7.1578410000E-01 7.6151990000E-01 4.4193130000E-01
H19 5.1119080000E-01 1.1941140000E-01 6.1729170000E-01
H20 4.8880920000E-01 8.8058860000E-01 3.8270830000E-01
H21 2.0687660000E-01 9.6757120000E-01 5.4342010000E-01
H22 7.9312340000E-01 3.2428830000E-02 4.5657990000E-01
O1 6.7727340000E-01 3.1197190000E-01 2.7848990000E-01
O2 3.2272660000E-01 6.8802810000E-01 7.2151010000E-01
O3 2.5017180000E-03 3.3548650000E-01 1.5073030000E-01
O4 9.9749830000E-01 6.6451350000E-01 8.4926970000E-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
