#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001911.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_20001911
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 H24 O6'
_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                73.604295741657
_cell_angle_beta                 86.1880609878077
_cell_angle_gamma                67.74947212418
_cell_formula_units_Z            1
_cell_length_a                   6.46280822641348
_cell_length_b                   6.58134480665465
_cell_length_c                   10.1286021921504
_cell_volume                     382.120
_journal_article_reference       014106
_cod_data_source_file            'data_0106.poscar.cif'
_tcod_computation_log_file
;cod-2214905       6.4643872E+00 3.2108000E+00 3.0211500E+00 3.8977400E-01 3.4109240E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.4556150000E+00   6.4976060000E-03  -3.0476700000E-01
  2.4847580000E+00   6.0936890000E+00  -8.3854140000E-02
  1.1283050000E+00   2.7609120000E+00   9.6795080000E+00
C   H   O  
 20  24   6
Direct
  1.7953950000E-01   6.0139960000E-01   2.3142310000E-01
  8.2046050000E-01   3.9860040000E-01   7.6857690000E-01
  1.1460920000E-01   4.2808300000E-01   3.1676840000E-01
  8.8539080000E-01   5.7191700000E-01   6.8323160000E-01
  2.7516620000E-01   1.8201080000E-01   3.5700230000E-01
  7.2483380000E-01   8.1798920000E-01   6.4299770000E-01
  8.9437550000E-01   4.8920610000E-01   3.6233000000E-01
  1.0562450000E-01   5.1079390000E-01   6.3767000000E-01
  8.1070430000E-01   3.0625310000E-01   4.4150120000E-01
  1.8929570000E-01   6.9374680000E-01   5.5849880000E-01
  7.5021410000E-01   7.1934920000E-01   3.2886700000E-01
  2.4978590000E-01   2.8065080000E-01   6.7113300000E-01
  8.1881580000E-01   8.8892570000E-01   2.4609990000E-01
  1.8118420000E-01   1.1107430000E-01   7.5390010000E-01
  3.2791970000E-02   8.3074740000E-01   1.9474110000E-01
  9.6720800000E-01   1.6925260000E-01   8.0525890000E-01
  4.5797860000E-01   7.0701060000E-01   9.2092860000E-02
  5.4202140000E-01   2.9298940000E-01   9.0790710000E-01
  6.9523520000E-01   6.0216110000E-01   5.2013820000E-02
  3.0476480000E-01   3.9783880000E-01   9.4798620000E-01
  4.4838200000E-01   8.3855270000E-01   1.4055460000E-01
  5.5161800000E-01   1.6144730000E-01   8.5944540000E-01
  3.4893720000E-01   7.8930430000E-01   9.9879510000E-01
  6.5106280000E-01   2.1069570000E-01   1.2048900000E-03
  9.2142400000E-01   6.9065150000E-01   9.4208510000E-01
  7.8575960000E-02   3.0934850000E-01   5.7914950000E-02
  2.6583220000E-01   1.0210850000E-01   4.6613220000E-01
  7.3416780000E-01   8.9789150000E-01   5.3386780000E-01
  4.4622070000E-01   1.6993150000E-01   3.3755730000E-01
  5.5377930000E-01   8.3006850000E-01   6.6244270000E-01
  2.3557160000E-01   8.1814200000E-02   2.9959750000E-01
  7.6442840000E-01   9.1818580000E-01   7.0040250000E-01
  6.3411860000E-01   3.8085810000E-01   4.6293340000E-01
  3.6588140000E-01   6.1914190000E-01   5.3706660000E-01
  9.0547210000E-01   2.0674020000E-01   5.3905050000E-01
  9.4527860000E-02   7.9325980000E-01   4.6094950000E-01
  8.2720610000E-01   1.8728540000E-01   3.8108480000E-01
  1.7279390000E-01   8.1271460000E-01   6.1891520000E-01
  5.8257420000E-01   7.6365840000E-01   3.6691230000E-01
  4.1742580000E-01   2.3634160000E-01   6.3308770000E-01
  7.0751630000E-01   6.6896510000E-02   2.1922940000E-01
  2.9248370000E-01   9.3310350000E-01   7.8077060000E-01
  8.1408260000E-02   9.6235940000E-01   1.2715160000E-01
  9.1859170000E-01   3.7640600000E-02   8.7284840000E-01
  7.5817010000E-01   7.5931120000E-01   9.6420930000E-01
  2.4182990000E-01   2.4068880000E-01   3.5790660000E-02
  8.1686950000E-01   3.9754790000E-01   9.5270530000E-02
  1.8313050000E-01   6.0245210000E-01   9.0472950000E-01
  3.9681080000E-01   5.3023470000E-01   1.8412580000E-01
  6.0318920000E-01   4.6976530000E-01   8.1587420000E-01
;
_tcod_database_code              20001911
_tcod_initial_cell_param_db_code 2214905
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2214905.cif
_tcod_initial_coordinate_db_code 2214905
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2214905.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.2108
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.410924
_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 1.7953950000E-01 6.0139960000E-01 2.3142310000E-01
C2 8.2046050000E-01 3.9860040000E-01 7.6857690000E-01
C3 1.1460920000E-01 4.2808300000E-01 3.1676840000E-01
C4 8.8539080000E-01 5.7191700000E-01 6.8323160000E-01
C5 2.7516620000E-01 1.8201080000E-01 3.5700230000E-01
C6 7.2483380000E-01 8.1798920000E-01 6.4299770000E-01
C7 8.9437550000E-01 4.8920610000E-01 3.6233000000E-01
C8 1.0562450000E-01 5.1079390000E-01 6.3767000000E-01
C9 8.1070430000E-01 3.0625310000E-01 4.4150120000E-01
C10 1.8929570000E-01 6.9374680000E-01 5.5849880000E-01
C11 7.5021410000E-01 7.1934920000E-01 3.2886700000E-01
C12 2.4978590000E-01 2.8065080000E-01 6.7113300000E-01
C13 8.1881580000E-01 8.8892570000E-01 2.4609990000E-01
C14 1.8118420000E-01 1.1107430000E-01 7.5390010000E-01
C15 3.2791970000E-02 8.3074740000E-01 1.9474110000E-01
C16 9.6720800000E-01 1.6925260000E-01 8.0525890000E-01
C17 4.5797860000E-01 7.0701060000E-01 9.2092860000E-02
C18 5.4202140000E-01 2.9298940000E-01 9.0790710000E-01
C19 6.9523520000E-01 6.0216110000E-01 5.2013820000E-02
C20 3.0476480000E-01 3.9783880000E-01 9.4798620000E-01
H1 4.4838200000E-01 8.3855270000E-01 1.4055460000E-01
H2 5.5161800000E-01 1.6144730000E-01 8.5944540000E-01
H3 3.4893720000E-01 7.8930430000E-01 9.9879510000E-01
H4 6.5106280000E-01 2.1069570000E-01 1.2048900000E-03
H5 9.2142400000E-01 6.9065150000E-01 9.4208510000E-01
H6 7.8575960000E-02 3.0934850000E-01 5.7914950000E-02
H7 2.6583220000E-01 1.0210850000E-01 4.6613220000E-01
H8 7.3416780000E-01 8.9789150000E-01 5.3386780000E-01
H9 4.4622070000E-01 1.6993150000E-01 3.3755730000E-01
H10 5.5377930000E-01 8.3006850000E-01 6.6244270000E-01
H11 2.3557160000E-01 8.1814200000E-02 2.9959750000E-01
H12 7.6442840000E-01 9.1818580000E-01 7.0040250000E-01
H13 6.3411860000E-01 3.8085810000E-01 4.6293340000E-01
H14 3.6588140000E-01 6.1914190000E-01 5.3706660000E-01
H15 9.0547210000E-01 2.0674020000E-01 5.3905050000E-01
H16 9.4527860000E-02 7.9325980000E-01 4.6094950000E-01
H17 8.2720610000E-01 1.8728540000E-01 3.8108480000E-01
H18 1.7279390000E-01 8.1271460000E-01 6.1891520000E-01
H19 5.8257420000E-01 7.6365840000E-01 3.6691230000E-01
H20 4.1742580000E-01 2.3634160000E-01 6.3308770000E-01
H21 7.0751630000E-01 6.6896510000E-02 2.1922940000E-01
H22 2.9248370000E-01 9.3310350000E-01 7.8077060000E-01
H23 8.1408260000E-02 9.6235940000E-01 1.2715160000E-01
H24 9.1859170000E-01 3.7640600000E-02 8.7284840000E-01
O1 7.5817010000E-01 7.5931120000E-01 9.6420930000E-01
O2 2.4182990000E-01 2.4068880000E-01 3.5790660000E-02
O3 8.1686950000E-01 3.9754790000E-01 9.5270530000E-02
O4 1.8313050000E-01 6.0245210000E-01 9.0472950000E-01
O5 3.9681080000E-01 5.3023470000E-01 1.8412580000E-01
O6 6.0318920000E-01 4.6976530000E-01 8.1587420000E-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
