#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001923.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_20001923
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            'C21 H28 O3'
_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                116.525894025426
_cell_angle_beta                 92.630986902259
_cell_angle_gamma                93.1164216121677
_cell_formula_units_Z            1
_cell_length_a                   5.22368510062925
_cell_length_b                   8.95026034194166
_cell_length_c                   9.57391134576236
_cell_volume                     398.665
_journal_article_reference       014106
_cod_data_source_file            'data_0118.poscar.cif'
_tcod_computation_log_file
;cod-4118181       6.3022356E+00 3.0920000E+00 2.9699800E+00 5.6076200E-01 3.5307420E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.2223760000E+00  -1.1017350000E-01   3.9201340000E-02
 -2.9760950000E-01   8.9451660000E+00  -5.0931390000E-02
 -5.9347180000E-01  -4.2491790000E+00   8.5587410000E+00
C   H   O  
 21  28   3
Direct
  7.9748720000E-01   8.4709400000E-04   5.2679170000E-01
  9.7768890000E-01   9.4425720000E-01   6.0015280000E-01
  2.0173980000E-01   4.5367460000E-02   6.7926020000E-01
  2.4575960000E-01   2.0195010000E-01   6.8193380000E-01
  6.8748360000E-02   2.5768160000E-01   6.0665210000E-01
  8.4120880000E-01   1.5800770000E-01   5.2761930000E-01
  6.5273690000E-01   2.0881620000E-01   4.4289090000E-01
  6.9047700000E-01   3.3612040000E-01   4.0645270000E-01
  4.9157710000E-01   3.8321350000E-01   3.1723820000E-01
  4.9425710000E-01   5.7977400000E-01   3.8907860000E-01
  3.0191390000E-01   6.2663310000E-01   2.9650150000E-01
  3.5272620000E-01   6.8766050000E-01   1.9530300000E-01
  1.4422410000E-01   7.2807860000E-01   1.0672970000E-01
  1.7736410000E-01   6.5620100000E-01   9.2930190000E-01
  9.3858150000E-01   6.8368430000E-01   8.4558190000E-01
  8.9425150000E-01   8.7127670000E-01   9.1398960000E-01
  8.8273030000E-01   9.5188540000E-01   9.2530300000E-02
  1.1893980000E-01   9.1863180000E-01   1.7336830000E-01
  4.3258740000E-01   6.4919070000E-01   5.6178270000E-01
  5.4691660000E-01   3.1079260000E-01   1.4336090000E-01
  8.4411580000E-01   3.1570180000E-01   9.6061300000E-01
  6.2210750000E-01   9.2378120000E-01   4.6648430000E-01
  9.4200800000E-01   8.2278780000E-01   5.9786130000E-01
  3.3776930000E-01   6.6378550000E-03   7.4269550000E-01
  4.1954120000E-01   2.8044450000E-01   7.4270050000E-01
  1.0873950000E-01   3.7770870000E-01   6.0728250000E-01
  4.7020180000E-01   1.3391200000E-01   4.0525320000E-01
  8.7319610000E-01   4.1054870000E-01   4.3624230000E-01
  6.8894030000E-01   6.2640540000E-01   3.8132270000E-01
  1.0153240000E-01   6.0214250000E-01   3.1223370000E-01
  5.5167560000E-01   7.1351790000E-01   1.7718460000E-01
  9.6140690000E-01   6.7083110000E-01   1.2084120000E-01
  2.0899250000E-01   5.2326440000E-01   8.7999690000E-01
  3.4930500000E-01   7.2049420000E-01   9.1154390000E-01
  9.5858770000E-01   6.3210770000E-01   7.1966440000E-01
  7.6906230000E-01   6.1363950000E-01   8.5880500000E-01
  5.3928310000E-02   9.3655270000E-01   8.8742950000E-01
  7.1761910000E-01   8.8925000000E-01   8.5874390000E-01
  7.0728370000E-01   9.0301160000E-01   1.2231880000E-01
  8.6801720000E-01   8.6482520000E-02   1.3774520000E-01
  2.9286410000E-01   9.7834940000E-01   1.5320900000E-01
  1.0461330000E-01   9.7345400000E-01   2.9964110000E-01
  4.7621960000E-01   7.8443660000E-01   6.2242600000E-01
  5.4177850000E-01   5.9284980000E-01   6.2329020000E-01
  2.2838860000E-01   6.2188830000E-01   5.6819740000E-01
  4.9062110000E-02   3.4729040000E-01   9.6927740000E-01
  7.3586660000E-01   3.8638740000E-01   9.1377430000E-01
  7.9682590000E-01   1.8164640000E-01   8.9090430000E-01
  1.4872340000E-01   2.7288050000E-01   2.2154760000E-01
  2.4091280000E-01   3.1390170000E-01   3.2475780000E-01
  3.9421240000E-01   2.1360540000E-01   3.5439430000E-02
  7.8148640000E-01   3.6771820000E-01   1.2415260000E-01
;
_tcod_database_code              20001923
_tcod_initial_cell_param_db_code 4118181
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4118181.cif
_tcod_initial_coordinate_db_code 4118181
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4118181.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.092
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.530742
_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 7.9748720000E-01 8.4709400000E-04 5.2679170000E-01
C2 9.7768890000E-01 9.4425720000E-01 6.0015280000E-01
C3 2.0173980000E-01 4.5367460000E-02 6.7926020000E-01
C4 2.4575960000E-01 2.0195010000E-01 6.8193380000E-01
C5 6.8748360000E-02 2.5768160000E-01 6.0665210000E-01
C6 8.4120880000E-01 1.5800770000E-01 5.2761930000E-01
C7 6.5273690000E-01 2.0881620000E-01 4.4289090000E-01
C8 6.9047700000E-01 3.3612040000E-01 4.0645270000E-01
C9 4.9157710000E-01 3.8321350000E-01 3.1723820000E-01
C10 4.9425710000E-01 5.7977400000E-01 3.8907860000E-01
C11 3.0191390000E-01 6.2663310000E-01 2.9650150000E-01
C12 3.5272620000E-01 6.8766050000E-01 1.9530300000E-01
C13 1.4422410000E-01 7.2807860000E-01 1.0672970000E-01
C14 1.7736410000E-01 6.5620100000E-01 9.2930190000E-01
C15 9.3858150000E-01 6.8368430000E-01 8.4558190000E-01
C16 8.9425150000E-01 8.7127670000E-01 9.1398960000E-01
C17 8.8273030000E-01 9.5188540000E-01 9.2530300000E-02
C18 1.1893980000E-01 9.1863180000E-01 1.7336830000E-01
C19 4.3258740000E-01 6.4919070000E-01 5.6178270000E-01
C20 5.4691660000E-01 3.1079260000E-01 1.4336090000E-01
C21 8.4411580000E-01 3.1570180000E-01 9.6061300000E-01
H1 6.2210750000E-01 9.2378120000E-01 4.6648430000E-01
H2 9.4200800000E-01 8.2278780000E-01 5.9786130000E-01
H3 3.3776930000E-01 6.6378550000E-03 7.4269550000E-01
H4 4.1954120000E-01 2.8044450000E-01 7.4270050000E-01
H5 1.0873950000E-01 3.7770870000E-01 6.0728250000E-01
H6 4.7020180000E-01 1.3391200000E-01 4.0525320000E-01
H7 8.7319610000E-01 4.1054870000E-01 4.3624230000E-01
H8 6.8894030000E-01 6.2640540000E-01 3.8132270000E-01
H9 1.0153240000E-01 6.0214250000E-01 3.1223370000E-01
H10 5.5167560000E-01 7.1351790000E-01 1.7718460000E-01
H11 9.6140690000E-01 6.7083110000E-01 1.2084120000E-01
H12 2.0899250000E-01 5.2326440000E-01 8.7999690000E-01
H13 3.4930500000E-01 7.2049420000E-01 9.1154390000E-01
H14 9.5858770000E-01 6.3210770000E-01 7.1966440000E-01
H15 7.6906230000E-01 6.1363950000E-01 8.5880500000E-01
H16 5.3928310000E-02 9.3655270000E-01 8.8742950000E-01
H17 7.1761910000E-01 8.8925000000E-01 8.5874390000E-01
H18 7.0728370000E-01 9.0301160000E-01 1.2231880000E-01
H19 8.6801720000E-01 8.6482520000E-02 1.3774520000E-01
H20 2.9286410000E-01 9.7834940000E-01 1.5320900000E-01
H21 1.0461330000E-01 9.7345400000E-01 2.9964110000E-01
H22 4.7621960000E-01 7.8443660000E-01 6.2242600000E-01
H23 5.4177850000E-01 5.9284980000E-01 6.2329020000E-01
H24 2.2838860000E-01 6.2188830000E-01 5.6819740000E-01
H25 4.9062110000E-02 3.4729040000E-01 9.6927740000E-01
H26 7.3586660000E-01 3.8638740000E-01 9.1377430000E-01
H27 7.9682590000E-01 1.8164640000E-01 8.9090430000E-01
H28 1.4872340000E-01 2.7288050000E-01 2.2154760000E-01
O1 2.4091280000E-01 3.1390170000E-01 3.2475780000E-01
O2 3.9421240000E-01 2.1360540000E-01 3.5439430000E-02
O3 7.8148640000E-01 3.6771820000E-01 1.2415260000E-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
