#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001850.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_20001850
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            'C16 H32 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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.829475
_cell_length_b                   7.893125
_cell_length_c                   9.402435
_cell_volume                     358.418
_journal_article_reference       014106
_cod_data_source_file            'data_0045.poscar.cif'
_tcod_computation_log_file
;cod-2100269       5.7852155E+00 6.0956000E+00 2.6396200E+00 2.6632700E-01 2.9059470E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.8294750000E+00   0.0000000000E+00   0.0000000000E+00
  0.0000000000E+00   7.8931250000E+00   0.0000000000E+00
  0.0000000000E+00   0.0000000000E+00   9.4024350000E+00
C   H   O  
 16  32   4
Direct
  3.8529830000E-01   9.7100620000E-01   2.5549330000E-01
  6.1470170000E-01   2.8993850000E-02   7.5549330000E-01
  8.8529830000E-01   5.2899380000E-01   2.5549330000E-01
  1.1470170000E-01   4.7100620000E-01   7.5549330000E-01
  1.2216030000E-01   7.7677480000E-02   2.2578290000E-01
  8.7783970000E-01   9.2232250000E-01   7.2578290000E-01
  6.2216030000E-01   4.2232250000E-01   2.2578290000E-01
  3.7783970000E-01   5.7767750000E-01   7.2578290000E-01
  6.8041860000E-02   7.9304110000E-02   3.8962720000E-01
  9.3195810000E-01   9.2069590000E-01   8.8962720000E-01
  5.6804190000E-01   4.2069590000E-01   3.8962720000E-01
  4.3195810000E-01   5.7930410000E-01   8.8962720000E-01
  2.7536000000E-01   9.2884940000E-01   4.0664280000E-01
  7.2464000000E-01   7.1150560000E-02   9.0664280000E-01
  7.7536000000E-01   5.7115060000E-01   4.0664280000E-01
  2.2464000000E-01   4.2884940000E-01   9.0664280000E-01
  5.7044390000E-01   4.9321110000E-02   2.5885490000E-01
  4.2955610000E-01   9.5067890000E-01   7.5885490000E-01
  7.0443950000E-02   4.5067890000E-01   2.5885490000E-01
  9.2955610000E-01   5.4932110000E-01   7.5885490000E-01
  2.7622710000E-01   7.6267550000E-01   1.5508910000E-01
  7.2377290000E-01   2.3732450000E-01   6.5508910000E-01
  7.7622710000E-01   7.3732450000E-01   1.5508910000E-01
  2.2377290000E-01   2.6267550000E-01   6.5508910000E-01
  1.5085950000E-01   1.9852350000E-01   1.7109790000E-01
  8.4914050000E-01   8.0147650000E-01   6.7109790000E-01
  6.5085950000E-01   3.0147650000E-01   1.7109790000E-01
  3.4914050000E-01   6.9852350000E-01   6.7109790000E-01
  9.6822440000E-01   3.3927250000E-03   1.6850430000E-01
  3.1775570000E-02   9.9660730000E-01   6.6850430000E-01
  4.6822440000E-01   4.9660730000E-01   1.6850430000E-01
  5.3177560000E-01   5.0339270000E-01   6.6850430000E-01
  8.5685430000E-01   5.6384380000E-02   4.2544580000E-01
  1.4314570000E-01   9.4361560000E-01   9.2544580000E-01
  3.5685430000E-01   4.4361560000E-01   4.2544580000E-01
  6.4314570000E-01   5.5638440000E-01   9.2544580000E-01
  1.4391350000E-01   1.9474130000E-01   4.3908800000E-01
  8.5608650000E-01   8.0525870000E-01   9.3908800000E-01
  6.4391350000E-01   3.0525870000E-01   4.3908800000E-01
  3.5608650000E-01   6.9474130000E-01   9.3908800000E-01
  4.2361790000E-01   9.3538790000E-01   4.9387900000E-01
  5.7638210000E-01   6.4612120000E-02   9.9387900000E-01
  9.2361790000E-01   5.6461210000E-01   4.9387900000E-01
  7.6382070000E-02   4.3538790000E-01   9.9387900000E-01
  1.6927790000E-01   8.0663000000E-01   4.0815810000E-01
  8.3072210000E-01   1.9337000000E-01   9.0815810000E-01
  6.6927790000E-01   6.9337000000E-01   4.0815810000E-01
  3.3072210000E-01   3.0663000000E-01   9.0815810000E-01
  4.4666790000E-01   8.3276490000E-01   1.6003680000E-01
  5.5333210000E-01   1.6723510000E-01   6.6003680000E-01
  9.4666790000E-01   6.6723510000E-01   1.6003680000E-01
  5.3332130000E-02   3.3276490000E-01   6.6003680000E-01
;
_tcod_database_code              20001850
_tcod_initial_cell_param_db_code 2100269
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2100269.cif
_tcod_initial_coordinate_db_code 2100269
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2100269.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    6.0956
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         2.905947
_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 3.8529830000E-01 9.7100620000E-01 2.5549330000E-01
C2 6.1470170000E-01 2.8993850000E-02 7.5549330000E-01
C3 8.8529830000E-01 5.2899380000E-01 2.5549330000E-01
C4 1.1470170000E-01 4.7100620000E-01 7.5549330000E-01
C5 1.2216030000E-01 7.7677480000E-02 2.2578290000E-01
C6 8.7783970000E-01 9.2232250000E-01 7.2578290000E-01
C7 6.2216030000E-01 4.2232250000E-01 2.2578290000E-01
C8 3.7783970000E-01 5.7767750000E-01 7.2578290000E-01
C9 6.8041860000E-02 7.9304110000E-02 3.8962720000E-01
C10 9.3195810000E-01 9.2069590000E-01 8.8962720000E-01
C11 5.6804190000E-01 4.2069590000E-01 3.8962720000E-01
C12 4.3195810000E-01 5.7930410000E-01 8.8962720000E-01
C13 2.7536000000E-01 9.2884940000E-01 4.0664280000E-01
C14 7.2464000000E-01 7.1150560000E-02 9.0664280000E-01
C15 7.7536000000E-01 5.7115060000E-01 4.0664280000E-01
C16 2.2464000000E-01 4.2884940000E-01 9.0664280000E-01
H1 5.7044390000E-01 4.9321110000E-02 2.5885490000E-01
H2 4.2955610000E-01 9.5067890000E-01 7.5885490000E-01
H3 7.0443950000E-02 4.5067890000E-01 2.5885490000E-01
H4 9.2955610000E-01 5.4932110000E-01 7.5885490000E-01
H5 2.7622710000E-01 7.6267550000E-01 1.5508910000E-01
H6 7.2377290000E-01 2.3732450000E-01 6.5508910000E-01
H7 7.7622710000E-01 7.3732450000E-01 1.5508910000E-01
H8 2.2377290000E-01 2.6267550000E-01 6.5508910000E-01
H9 1.5085950000E-01 1.9852350000E-01 1.7109790000E-01
H10 8.4914050000E-01 8.0147650000E-01 6.7109790000E-01
H11 6.5085950000E-01 3.0147650000E-01 1.7109790000E-01
H12 3.4914050000E-01 6.9852350000E-01 6.7109790000E-01
H13 9.6822440000E-01 3.3927250000E-03 1.6850430000E-01
H14 3.1775570000E-02 9.9660730000E-01 6.6850430000E-01
H15 4.6822440000E-01 4.9660730000E-01 1.6850430000E-01
H16 5.3177560000E-01 5.0339270000E-01 6.6850430000E-01
H17 8.5685430000E-01 5.6384380000E-02 4.2544580000E-01
H18 1.4314570000E-01 9.4361560000E-01 9.2544580000E-01
H19 3.5685430000E-01 4.4361560000E-01 4.2544580000E-01
H20 6.4314570000E-01 5.5638440000E-01 9.2544580000E-01
H21 1.4391350000E-01 1.9474130000E-01 4.3908800000E-01
H22 8.5608650000E-01 8.0525870000E-01 9.3908800000E-01
H23 6.4391350000E-01 3.0525870000E-01 4.3908800000E-01
H24 3.5608650000E-01 6.9474130000E-01 9.3908800000E-01
H25 4.2361790000E-01 9.3538790000E-01 4.9387900000E-01
H26 5.7638210000E-01 6.4612120000E-02 9.9387900000E-01
H27 9.2361790000E-01 5.6461210000E-01 4.9387900000E-01
H28 7.6382070000E-02 4.3538790000E-01 9.9387900000E-01
H29 1.6927790000E-01 8.0663000000E-01 4.0815810000E-01
H30 8.3072210000E-01 1.9337000000E-01 9.0815810000E-01
H31 6.6927790000E-01 6.9337000000E-01 4.0815810000E-01
H32 3.3072210000E-01 3.0663000000E-01 9.0815810000E-01
O1 4.4666790000E-01 8.3276490000E-01 1.6003680000E-01
O2 5.5333210000E-01 1.6723510000E-01 6.6003680000E-01
O3 9.4666790000E-01 6.6723510000E-01 1.6003680000E-01
O4 5.3332130000E-02 3.3276490000E-01 6.6003680000E-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
