#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001811.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_20001811
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 H32 O2'
_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                 91.5521279662967
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.72256262990304
_cell_length_b                   9.821938
_cell_length_c                   6.7949879782835
_cell_volume                     381.783
_journal_article_reference       014106
_cod_data_source_file            'data_0006.poscar.cif'
_tcod_computation_log_file
;cod-2200617       6.0753783E+00 3.6995000E+00 2.7256700E+00 2.0624200E-01 2.9319120E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.7225520000E+00   0.0000000000E+00  -1.1029980000E-02
  0.0000000000E+00   9.8219380000E+00   0.0000000000E+00
 -1.7095940000E-01   0.0000000000E+00   6.7928370000E+00
C   H   O  
 20  32   2
Direct
  2.4066890000E-01   7.4217180000E-01   6.8447770000E-01
  7.5933110000E-01   2.4217180000E-01   3.1552230000E-01
  2.2935740000E-01   7.3435210000E-01   9.0807980000E-01
  7.7064260000E-01   2.3435210000E-01   9.1920200000E-02
  8.2231550000E-02   8.5661130000E-01   9.7663150000E-01
  9.1776850000E-01   3.5661130000E-01   2.3368450000E-02
  2.3576980000E-02   9.2804400000E-01   7.7532770000E-01
  9.7642300000E-01   4.2804400000E-01   2.2467230000E-01
  2.4540980000E-01   9.9442940000E-01   6.9111290000E-01
  7.5459020000E-01   4.9442940000E-01   3.0888710000E-01
  4.0458040000E-01   8.6931270000E-01   6.5250720000E-01
  5.9541960000E-01   3.6931270000E-01   3.4749280000E-01
  9.9606890000E-01   8.0413720000E-01   6.3425450000E-01
  3.9311360000E-03   3.0413720000E-01   3.6574550000E-01
  3.1742830000E-01   6.1445640000E-01   5.7942250000E-01
  6.8257170000E-01   1.1445640000E-01   4.2057750000E-01
  8.5837880000E-01   8.0364250000E-01   7.4052780000E-02
  1.4162120000E-01   3.0364250000E-01   9.2594720000E-01
  2.2383320000E-01   9.4132000000E-01   1.2816380000E-01
  7.7616680000E-01   4.4132000000E-01   8.7183620000E-01
  8.7511530000E-01   9.9672620000E-01   7.8359760000E-01
  1.2488470000E-01   4.9672620000E-01   2.1640240000E-01
  3.3107750000E-01   6.8101280000E-02   7.8815350000E-01
  6.6892250000E-01   5.6810130000E-01   2.1184650000E-01
  1.9813800000E-01   4.7083720000E-02   5.5384590000E-01
  8.0186200000E-01   5.4708370000E-01   4.4615410000E-01
  5.5585970000E-01   8.6754330000E-01   7.5318680000E-01
  4.4414030000E-01   3.6754330000E-01   2.4681320000E-01
  4.7060210000E-01   8.6580740000E-01   5.0321730000E-01
  5.2939790000E-01   3.6580740000E-01   4.9678270000E-01
  8.5290960000E-01   7.3507940000E-01   6.6786520000E-01
  1.4709040000E-01   2.3507940000E-01   3.3213480000E-01
  9.7766640000E-01   8.3397940000E-01   4.7999270000E-01
  2.2333630000E-02   3.3397940000E-01   5.2000730000E-01
  3.2572640000E-01   6.3267480000E-01   4.2080080000E-01
  6.7427360000E-01   1.3267480000E-01   5.7919920000E-01
  1.9791190000E-01   5.2963770000E-01   6.0385780000E-01
  8.0208810000E-01   2.9637700000E-02   3.9614220000E-01
  4.9078740000E-01   5.8350210000E-01   6.3326970000E-01
  5.0921260000E-01   8.3502110000E-02   3.6673030000E-01
  7.5285430000E-01   7.3820910000E-01   9.7710210000E-01
  2.4714570000E-01   2.3820910000E-01   2.2897860000E-02
  7.5051780000E-01   8.9010000000E-01   1.1692830000E-01
  2.4948220000E-01   3.9010000000E-01   8.8307170000E-01
  9.0551660000E-01   7.4450270000E-01   2.0517300000E-01
  9.4483430000E-02   2.4450270000E-01   7.9482700000E-01
  3.8316740000E-01   9.8376650000E-01   6.8752170000E-02
  6.1683260000E-01   4.8376650000E-01   9.3124780000E-01
  2.7325550000E-01   8.7647470000E-01   2.5308780000E-01
  7.2674450000E-01   3.7647470000E-01   7.4691220000E-01
  1.1758930000E-01   2.5488590000E-02   1.8195900000E-01
  8.8241070000E-01   5.2548860000E-01   8.1804100000E-01
  3.2451130000E-01   6.4934560000E-01   1.7037970000E-02
  6.7548870000E-01   1.4934560000E-01   9.8296200000E-01
;
_tcod_database_code              20001811
_tcod_initial_cell_param_db_code 2200617
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2200617.cif
_tcod_initial_coordinate_db_code 2200617
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2200617.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.6995
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         2.931912
_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 2.4066890000E-01 7.4217180000E-01 6.8447770000E-01
C2 7.5933110000E-01 2.4217180000E-01 3.1552230000E-01
C3 2.2935740000E-01 7.3435210000E-01 9.0807980000E-01
C4 7.7064260000E-01 2.3435210000E-01 9.1920200000E-02
C5 8.2231550000E-02 8.5661130000E-01 9.7663150000E-01
C6 9.1776850000E-01 3.5661130000E-01 2.3368450000E-02
C7 2.3576980000E-02 9.2804400000E-01 7.7532770000E-01
C8 9.7642300000E-01 4.2804400000E-01 2.2467230000E-01
C9 2.4540980000E-01 9.9442940000E-01 6.9111290000E-01
C10 7.5459020000E-01 4.9442940000E-01 3.0888710000E-01
C11 4.0458040000E-01 8.6931270000E-01 6.5250720000E-01
C12 5.9541960000E-01 3.6931270000E-01 3.4749280000E-01
C13 9.9606890000E-01 8.0413720000E-01 6.3425450000E-01
C14 3.9311360000E-03 3.0413720000E-01 3.6574550000E-01
C15 3.1742830000E-01 6.1445640000E-01 5.7942250000E-01
C16 6.8257170000E-01 1.1445640000E-01 4.2057750000E-01
C17 8.5837880000E-01 8.0364250000E-01 7.4052780000E-02
C18 1.4162120000E-01 3.0364250000E-01 9.2594720000E-01
C19 2.2383320000E-01 9.4132000000E-01 1.2816380000E-01
C20 7.7616680000E-01 4.4132000000E-01 8.7183620000E-01
H1 8.7511530000E-01 9.9672620000E-01 7.8359760000E-01
H2 1.2488470000E-01 4.9672620000E-01 2.1640240000E-01
H3 3.3107750000E-01 6.8101280000E-02 7.8815350000E-01
H4 6.6892250000E-01 5.6810130000E-01 2.1184650000E-01
H5 1.9813800000E-01 4.7083720000E-02 5.5384590000E-01
H6 8.0186200000E-01 5.4708370000E-01 4.4615410000E-01
H7 5.5585970000E-01 8.6754330000E-01 7.5318680000E-01
H8 4.4414030000E-01 3.6754330000E-01 2.4681320000E-01
H9 4.7060210000E-01 8.6580740000E-01 5.0321730000E-01
H10 5.2939790000E-01 3.6580740000E-01 4.9678270000E-01
H11 8.5290960000E-01 7.3507940000E-01 6.6786520000E-01
H12 1.4709040000E-01 2.3507940000E-01 3.3213480000E-01
H13 9.7766640000E-01 8.3397940000E-01 4.7999270000E-01
H14 2.2333630000E-02 3.3397940000E-01 5.2000730000E-01
H15 3.2572640000E-01 6.3267480000E-01 4.2080080000E-01
H16 6.7427360000E-01 1.3267480000E-01 5.7919920000E-01
H17 1.9791190000E-01 5.2963770000E-01 6.0385780000E-01
H18 8.0208810000E-01 2.9637700000E-02 3.9614220000E-01
H19 4.9078740000E-01 5.8350210000E-01 6.3326970000E-01
H20 5.0921260000E-01 8.3502110000E-02 3.6673030000E-01
H21 7.5285430000E-01 7.3820910000E-01 9.7710210000E-01
H22 2.4714570000E-01 2.3820910000E-01 2.2897860000E-02
H23 7.5051780000E-01 8.9010000000E-01 1.1692830000E-01
H24 2.4948220000E-01 3.9010000000E-01 8.8307170000E-01
H25 9.0551660000E-01 7.4450270000E-01 2.0517300000E-01
H26 9.4483430000E-02 2.4450270000E-01 7.9482700000E-01
H27 3.8316740000E-01 9.8376650000E-01 6.8752170000E-02
H28 6.1683260000E-01 4.8376650000E-01 9.3124780000E-01
H29 2.7325550000E-01 8.7647470000E-01 2.5308780000E-01
H30 7.2674450000E-01 3.7647470000E-01 7.4691220000E-01
H31 1.1758930000E-01 2.5488590000E-02 1.8195900000E-01
H32 8.8241070000E-01 5.2548860000E-01 8.1804100000E-01
O1 3.2451130000E-01 6.4934560000E-01 1.7037970000E-02
O2 6.7548870000E-01 1.4934560000E-01 9.8296200000E-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
