#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001834.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_20001834
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            'C19 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                78.6059560780357
_cell_angle_beta                 83.2133476350078
_cell_angle_gamma                86.9641804117325
_cell_formula_units_Z            1
_cell_length_a                   4.94880410976382
_cell_length_b                   7.38264348419191
_cell_length_c                   9.57726338043087
_cell_volume                     340.451
_journal_article_reference       014106
_cod_data_source_file            'data_0029.poscar.cif'
_tcod_computation_log_file
;cod-1503104       6.5995231E+00 3.2723000E+00 2.9445600E+00 3.8633000E-01 3.3308900E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.9477130000E+00  -1.7959430000E-02   1.0235060000E-01
  4.2144040000E-01   7.3685260000E+00  -1.7503540000E-01
  9.4703040000E-01   2.0625230000E+00   9.3044670000E+00
C   H   O  
 19  20   4
Direct
  3.6104000000E-01   6.9259130000E-01   9.4746570000E-01
  3.8014500000E-01   4.0590990000E-01   9.6951940000E-02
  1.0085620000E-01   4.8622690000E-01   1.3823590000E-01
  6.4555640000E-02   4.9229600000E-01   3.0304910000E-01
  2.4839550000E-01   6.3914000000E-01   3.2607780000E-01
  2.4003050000E-01   8.0599910000E-01   2.4101350000E-01
  4.8520470000E-02   8.4114510000E-01   1.2555060000E-01
  9.0188660000E-02   6.7955850000E-01   3.9470780000E-02
  8.8631370000E-02   3.0080660000E-01   3.9713680000E-01
  9.0493930000E-01   1.6506110000E-01   3.8979470000E-01
  9.1475280000E-01   9.9021600000E-01   4.7727920000E-01
  1.0857220000E-01   9.4727740000E-01   5.7485100000E-01
  2.9028900000E-01   8.1348430000E-02   5.8344070000E-01
  2.8096070000E-01   2.5593990000E-01   4.9516340000E-01
  7.5919040000E-02   3.6093330000E-02   3.4778210000E-02
  8.8945870000E-01   8.5207440000E-02   9.1626440000E-01
  9.2139530000E-01   2.8211660000E-01   8.3304080000E-01
  7.2484890000E-01   3.4733740000E-01   7.2347610000E-01
  7.6361830000E-01   5.4644420000E-01   6.4438780000E-01
  9.4829730000E-01   3.9763260000E-01   1.1659040000E-01
  8.5179730000E-01   5.4193860000E-01   3.2279340000E-01
  3.7714570000E-01   6.1165270000E-01   4.1202740000E-01
  3.6130330000E-01   9.1881030000E-01   2.5402760000E-01
  8.3735840000E-01   8.2805880000E-01   1.7778620000E-01
  9.3208430000E-01   6.8883020000E-01   9.6785430000E-01
  7.5021530000E-01   1.9609390000E-01   3.1696920000E-01
  7.6871230000E-01   8.8894850000E-01   4.6990870000E-01
  1.1886020000E-01   8.1234010000E-01   6.4378890000E-01
  4.3849090000E-01   4.9292500000E-02   6.5953180000E-01
  4.2608960000E-01   3.5575780000E-01   5.0450470000E-01
  3.0313700000E-02   1.3039370000E-01   1.0923780000E-01
  2.8648530000E-01   5.7836340000E-02   9.8876190000E-01
  9.2488740000E-01   9.9359900000E-01   8.3829770000E-01
  6.7572550000E-01   6.9696350000E-02   9.6013380000E-01
  5.1855500000E-01   3.2907210000E-01   7.7886080000E-01
  7.4843580000E-01   2.5046700000E-01   6.4950660000E-01
  7.4396100000E-01   6.4156210000E-01   7.1882180000E-01
  6.0949790000E-01   5.8859730000E-01   5.7031630000E-01
  9.6443640000E-01   5.6227250000E-01   5.8346700000E-01
  5.2623210000E-01   5.3348020000E-01   9.8918470000E-01
  4.5075100000E-01   8.1543420000E-01   8.5289740000E-01
  4.9057000000E-01   2.6037050000E-01   1.4515530000E-01
  9.8376740000E-02   3.8321750000E-01   8.5421820000E-01
;
_tcod_database_code              20001834
_tcod_initial_cell_param_db_code 1503104
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/1503104.cif
_tcod_initial_coordinate_db_code 1503104
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/1503104.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.2723
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.33089
_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 3.6104000000E-01 6.9259130000E-01 9.4746570000E-01
C2 3.8014500000E-01 4.0590990000E-01 9.6951940000E-02
C3 1.0085620000E-01 4.8622690000E-01 1.3823590000E-01
C4 6.4555640000E-02 4.9229600000E-01 3.0304910000E-01
C5 2.4839550000E-01 6.3914000000E-01 3.2607780000E-01
C6 2.4003050000E-01 8.0599910000E-01 2.4101350000E-01
C7 4.8520470000E-02 8.4114510000E-01 1.2555060000E-01
C8 9.0188660000E-02 6.7955850000E-01 3.9470780000E-02
C9 8.8631370000E-02 3.0080660000E-01 3.9713680000E-01
C10 9.0493930000E-01 1.6506110000E-01 3.8979470000E-01
C11 9.1475280000E-01 9.9021600000E-01 4.7727920000E-01
C12 1.0857220000E-01 9.4727740000E-01 5.7485100000E-01
C13 2.9028900000E-01 8.1348430000E-02 5.8344070000E-01
C14 2.8096070000E-01 2.5593990000E-01 4.9516340000E-01
C15 7.5919040000E-02 3.6093330000E-02 3.4778210000E-02
C16 8.8945870000E-01 8.5207440000E-02 9.1626440000E-01
C17 9.2139530000E-01 2.8211660000E-01 8.3304080000E-01
C18 7.2484890000E-01 3.4733740000E-01 7.2347610000E-01
C19 7.6361830000E-01 5.4644420000E-01 6.4438780000E-01
H1 9.4829730000E-01 3.9763260000E-01 1.1659040000E-01
H2 8.5179730000E-01 5.4193860000E-01 3.2279340000E-01
H3 3.7714570000E-01 6.1165270000E-01 4.1202740000E-01
H4 3.6130330000E-01 9.1881030000E-01 2.5402760000E-01
H5 8.3735840000E-01 8.2805880000E-01 1.7778620000E-01
H6 9.3208430000E-01 6.8883020000E-01 9.6785430000E-01
H7 7.5021530000E-01 1.9609390000E-01 3.1696920000E-01
H8 7.6871230000E-01 8.8894850000E-01 4.6990870000E-01
H9 1.1886020000E-01 8.1234010000E-01 6.4378890000E-01
H10 4.3849090000E-01 4.9292500000E-02 6.5953180000E-01
H11 4.2608960000E-01 3.5575780000E-01 5.0450470000E-01
H12 3.0313700000E-02 1.3039370000E-01 1.0923780000E-01
H13 2.8648530000E-01 5.7836340000E-02 9.8876190000E-01
H14 9.2488740000E-01 9.9359900000E-01 8.3829770000E-01
H15 6.7572550000E-01 6.9696350000E-02 9.6013380000E-01
H16 5.1855500000E-01 3.2907210000E-01 7.7886080000E-01
H17 7.4843580000E-01 2.5046700000E-01 6.4950660000E-01
H18 7.4396100000E-01 6.4156210000E-01 7.1882180000E-01
H19 6.0949790000E-01 5.8859730000E-01 5.7031630000E-01
H20 9.6443640000E-01 5.6227250000E-01 5.8346700000E-01
O1 5.2623210000E-01 5.3348020000E-01 9.8918470000E-01
O2 4.5075100000E-01 8.1543420000E-01 8.5289740000E-01
O3 4.9057000000E-01 2.6037050000E-01 1.4515530000E-01
O4 9.8376740000E-02 3.8321750000E-01 8.5421820000E-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
