#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001807.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_20001807
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            'C24 H40 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                89.9999934770909
_cell_angle_beta                 106.86645408963
_cell_angle_gamma                90.0000072582488
_cell_formula_units_Z            1
_cell_length_a                   7.82023757819226
_cell_length_b                   10.44873
_cell_length_c                   6.32694088212504
_cell_volume                     494.745
_journal_article_reference       014106
_cod_data_source_file            'data_0002.poscar.cif'
_tcod_computation_log_file
;cod-2001549       6.0123523E+00 5.3473000E+00 2.7008200E+00 3.1951800E-01 3.0203380E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  7.8187310000E+00  -5.2641110000E-07  -1.5349700000E-01
 -6.1204530000E-07   1.0448730000E+01   4.2673150000E-07
 -1.7165130000E+00   3.7104770000E-07   6.0896440000E+00
C   H   O  
 24  40   6
Direct
  9.8039430000E-01   9.3331310000E-01   6.5341700000E-01
  1.9605840000E-02   4.3331310000E-01   3.4658270000E-01
  1.7586340000E-01   9.0522820000E-01   7.7343490000E-01
  8.2413660000E-01   4.0522820000E-01   2.2656510000E-01
  1.8282070000E-01   8.5664670000E-01   5.8570780000E-03
  8.1717920000E-01   3.5664650000E-01   9.9414290000E-01
  8.4158260000E-02   7.2764350000E-01   9.9112100000E-01
  9.1584180000E-01   2.2764340000E-01   8.8791430000E-03
  9.0330060000E-01   7.2204020000E-01   8.1089000000E-01
  9.6699540000E-02   2.2204010000E-01   1.8911020000E-01
  8.7127940000E-01   8.0900660000E-01   6.0240760000E-01
  1.2872060000E-01   3.0900650000E-01   3.9759250000E-01
  6.7483060000E-01   8.3327930000E-01   6.0453610000E-01
  3.2516940000E-01   3.3327920000E-01   3.9546400000E-01
  7.2947310000E-01   7.7871820000E-01   8.4680090000E-01
  2.7052700000E-01   2.7871840000E-01   1.5319920000E-01
  5.8685130000E-01   6.8153770000E-01   8.6011900000E-01
  4.1314880000E-01   1.8153780000E-01   1.3988090000E-01
  5.1781400000E-01   6.2907660000E-01   6.2171470000E-01
  4.8218600000E-01   1.2907650000E-01   3.7828510000E-01
  5.2537370000E-01   7.4475030000E-01   4.7091820000E-01
  4.7462610000E-01   2.4475020000E-01   5.2908190000E-01
  6.3795190000E-01   9.5937950000E-01   3.1014570000E-02
  3.6204800000E-01   4.5937960000E-01   9.6898550000E-01
  7.1414900000E-04   9.0663040000E-02   4.9577830000E-01
  9.9928580000E-01   5.9066320000E-01   5.0422090000E-01
  8.7144980000E-01   7.9905390000E-01   2.8516610000E-01
  1.2855010000E-01   2.9905400000E-01   7.1483410000E-01
  9.2668790000E-01   9.9066060000E-01   7.6509380000E-01
  7.3312140000E-02   4.9066030000E-01   2.3490540000E-01
  2.2787150000E-01   8.3336840000E-01   6.8090470000E-01
  7.7212860000E-01   3.3336840000E-01   3.1909560000E-01
  2.5418770000E-01   9.9263040000E-01   7.7940440000E-01
  7.4581230000E-01   4.9263030000E-01   2.2059550000E-01
  1.2199440000E-01   9.2799270000E-01   8.8967420000E-02
  8.7800520000E-01   4.2799250000E-01   9.1103230000E-01
  3.2006270000E-01   8.4405410000E-01   1.0752360000E-01
  6.7993710000E-01   3.4405370000E-01   8.9247690000E-01
  1.6855520000E-01   6.5362530000E-01   9.5192670000E-01
  8.3144500000E-01   1.5362510000E-01   4.8073480000E-02
  6.7917700000E-02   7.0232330000E-01   1.5226470000E-01
  9.3208240000E-01   2.0232330000E-01   8.4773560000E-01
  8.7613020000E-01   6.2272850000E-01   7.5717180000E-01
  1.2386990000E-01   1.2272840000E-01   2.4282840000E-01
  6.3677910000E-01   9.3337500000E-01   5.8533910000E-01
  3.6322110000E-01   4.3337490000E-01   4.1466120000E-01
  6.4158490000E-01   6.0793080000E-01   9.8319570000E-01
  3.5841520000E-01   1.0793090000E-01   1.6804130000E-02
  4.7805810000E-01   7.2943690000E-01   9.0537120000E-01
  5.2194190000E-01   2.2943710000E-01   9.4629000000E-02
  3.8203290000E-01   5.9203870000E-01   5.8509370000E-01
  6.1796710000E-01   9.2038640000E-02   4.1490610000E-01
  6.0423890000E-01   5.5126250000E-01   5.9704410000E-01
  3.9576110000E-01   5.1262300000E-02   4.0295550000E-01
  5.4520540000E-01   7.1480200000E-01   3.1387920000E-01
  4.5479450000E-01   2.1480160000E-01   6.8612080000E-01
  3.9841240000E-01   7.9654140000E-01   4.3429850000E-01
  6.0158750000E-01   2.9654120000E-01   5.6570190000E-01
  5.2992140000E-01   9.0943320000E-01   7.2944220000E-02
  4.7007830000E-01   4.0943320000E-01   9.2705540000E-01
  6.9988570000E-01   2.6214330000E-02   1.6120900000E-01
  3.0011430000E-01   5.2621460000E-01   8.3879130000E-01
  5.8514550000E-01   8.9503680000E-03   8.7285440000E-01
  4.1485480000E-01   5.0895030000E-01   1.2714580000E-01
  9.5494200000E-01   4.0140820000E-03   4.4973930000E-01
  4.5058380000E-02   5.0401430000E-01   5.5026010000E-01
  9.0078240000E-01   7.4232420000E-01   4.1665070000E-01
  9.9217350000E-02   2.4232420000E-01   5.8334950000E-01
  7.7883140000E-01   8.7196720000E-01   2.2705890000E-02
  2.2116850000E-01   3.7196740000E-01   9.7729430000E-01
;
_tcod_database_code              20001807
_tcod_initial_cell_param_db_code 2001549
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2001549.cif
_tcod_initial_coordinate_db_code 2001549
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2001549.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    5.3473
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.020338
_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 9.8039430000E-01 9.3331310000E-01 6.5341700000E-01
C2 1.9605840000E-02 4.3331310000E-01 3.4658270000E-01
C3 1.7586340000E-01 9.0522820000E-01 7.7343490000E-01
C4 8.2413660000E-01 4.0522820000E-01 2.2656510000E-01
C5 1.8282070000E-01 8.5664670000E-01 5.8570780000E-03
C6 8.1717920000E-01 3.5664650000E-01 9.9414290000E-01
C7 8.4158260000E-02 7.2764350000E-01 9.9112100000E-01
C8 9.1584180000E-01 2.2764340000E-01 8.8791430000E-03
C9 9.0330060000E-01 7.2204020000E-01 8.1089000000E-01
C10 9.6699540000E-02 2.2204010000E-01 1.8911020000E-01
C11 8.7127940000E-01 8.0900660000E-01 6.0240760000E-01
C12 1.2872060000E-01 3.0900650000E-01 3.9759250000E-01
C13 6.7483060000E-01 8.3327930000E-01 6.0453610000E-01
C14 3.2516940000E-01 3.3327920000E-01 3.9546400000E-01
C15 7.2947310000E-01 7.7871820000E-01 8.4680090000E-01
C16 2.7052700000E-01 2.7871840000E-01 1.5319920000E-01
C17 5.8685130000E-01 6.8153770000E-01 8.6011900000E-01
C18 4.1314880000E-01 1.8153780000E-01 1.3988090000E-01
C19 5.1781400000E-01 6.2907660000E-01 6.2171470000E-01
C20 4.8218600000E-01 1.2907650000E-01 3.7828510000E-01
C21 5.2537370000E-01 7.4475030000E-01 4.7091820000E-01
C22 4.7462610000E-01 2.4475020000E-01 5.2908190000E-01
C23 6.3795190000E-01 9.5937950000E-01 3.1014570000E-02
C24 3.6204800000E-01 4.5937960000E-01 9.6898550000E-01
H1 7.1414900000E-04 9.0663040000E-02 4.9577830000E-01
H2 9.9928580000E-01 5.9066320000E-01 5.0422090000E-01
H3 8.7144980000E-01 7.9905390000E-01 2.8516610000E-01
H4 1.2855010000E-01 2.9905400000E-01 7.1483410000E-01
H5 9.2668790000E-01 9.9066060000E-01 7.6509380000E-01
H6 7.3312140000E-02 4.9066030000E-01 2.3490540000E-01
H7 2.2787150000E-01 8.3336840000E-01 6.8090470000E-01
H8 7.7212860000E-01 3.3336840000E-01 3.1909560000E-01
H9 2.5418770000E-01 9.9263040000E-01 7.7940440000E-01
H10 7.4581230000E-01 4.9263030000E-01 2.2059550000E-01
H11 1.2199440000E-01 9.2799270000E-01 8.8967420000E-02
H12 8.7800520000E-01 4.2799250000E-01 9.1103230000E-01
H13 3.2006270000E-01 8.4405410000E-01 1.0752360000E-01
H14 6.7993710000E-01 3.4405370000E-01 8.9247690000E-01
H15 1.6855520000E-01 6.5362530000E-01 9.5192670000E-01
H16 8.3144500000E-01 1.5362510000E-01 4.8073480000E-02
H17 6.7917700000E-02 7.0232330000E-01 1.5226470000E-01
H18 9.3208240000E-01 2.0232330000E-01 8.4773560000E-01
H19 8.7613020000E-01 6.2272850000E-01 7.5717180000E-01
H20 1.2386990000E-01 1.2272840000E-01 2.4282840000E-01
H21 6.3677910000E-01 9.3337500000E-01 5.8533910000E-01
H22 3.6322110000E-01 4.3337490000E-01 4.1466120000E-01
H23 6.4158490000E-01 6.0793080000E-01 9.8319570000E-01
H24 3.5841520000E-01 1.0793090000E-01 1.6804130000E-02
H25 4.7805810000E-01 7.2943690000E-01 9.0537120000E-01
H26 5.2194190000E-01 2.2943710000E-01 9.4629000000E-02
H27 3.8203290000E-01 5.9203870000E-01 5.8509370000E-01
H28 6.1796710000E-01 9.2038640000E-02 4.1490610000E-01
H29 6.0423890000E-01 5.5126250000E-01 5.9704410000E-01
H30 3.9576110000E-01 5.1262300000E-02 4.0295550000E-01
H31 5.4520540000E-01 7.1480200000E-01 3.1387920000E-01
H32 4.5479450000E-01 2.1480160000E-01 6.8612080000E-01
H33 3.9841240000E-01 7.9654140000E-01 4.3429850000E-01
H34 6.0158750000E-01 2.9654120000E-01 5.6570190000E-01
H35 5.2992140000E-01 9.0943320000E-01 7.2944220000E-02
H36 4.7007830000E-01 4.0943320000E-01 9.2705540000E-01
H37 6.9988570000E-01 2.6214330000E-02 1.6120900000E-01
H38 3.0011430000E-01 5.2621460000E-01 8.3879130000E-01
H39 5.8514550000E-01 8.9503680000E-03 8.7285440000E-01
H40 4.1485480000E-01 5.0895030000E-01 1.2714580000E-01
O1 9.5494200000E-01 4.0140820000E-03 4.4973930000E-01
O2 4.5058380000E-02 5.0401430000E-01 5.5026010000E-01
O3 9.0078240000E-01 7.4232420000E-01 4.1665070000E-01
O4 9.9217350000E-02 2.4232420000E-01 5.8334950000E-01
O5 7.7883140000E-01 8.7196720000E-01 2.2705890000E-02
O6 2.2116850000E-01 3.7196740000E-01 9.7729430000E-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
