#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/18/20001809.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_20001809
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            'C30 H20 O8'
_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                90.0000083929357
_cell_angle_beta                 101.90589992109
_cell_angle_gamma                90.0000059639177
_cell_formula_units_Z            1
_cell_length_a                   6.04103980951098
_cell_length_b                   7.13658200000005
_cell_length_c                   11.685657715365
_cell_volume                     492.959
_journal_article_reference       014106
_cod_data_source_file            'data_0004.poscar.cif'
_tcod_computation_log_file
;cod-2000989       7.1263336E+00 2.1866000E+00 3.6015500E+00 5.4433200E-01 4.1458820E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.0409840000E+00  -2.8397270000E-07  -2.5967130000E-02
 -4.1065450000E-07   7.1365820000E+00  -7.6190700000E-07
 -2.3616370000E+00  -6.2583300000E-07   1.1444530000E+01
C   H   O  
 30  20   8
Direct
  7.5384410000E-01   9.0355930000E-01   8.4430480000E-01
  2.4615590000E-01   4.0355930000E-01   1.5569510000E-01
  7.0430810000E-01   9.2173270000E-01   7.2280160000E-01
  2.9569230000E-01   4.2173260000E-01   2.7719830000E-01
  8.5699440000E-01   8.5319790000E-01   6.5853490000E-01
  1.4300620000E-01   3.5319790000E-01   3.4146510000E-01
  5.4975070000E-02   7.6450410000E-01   7.1311660000E-01
  9.4502530000E-01   2.6450430000E-01   2.8688350000E-01
  1.0466920000E-01   7.4570160000E-01   8.3489370000E-01
  8.9533070000E-01   2.4570180000E-01   1.6510640000E-01
  9.5721320000E-01   8.1868520000E-01   9.0339330000E-01
  4.2786740000E-02   3.1868530000E-01   9.6606680000E-02
  1.6246860000E-02   8.1709990000E-01   3.1750060000E-02
  9.8375290000E-01   3.1709980000E-01   9.6825000000E-01
  2.0670860000E-01   8.8723920000E-01   1.0005940000E-01
  7.9329120000E-01   3.8723920000E-01   8.9994070000E-01
  2.3422340000E-01   8.9102940000E-01   2.2519620000E-01
  7.6577640000E-01   3.9102950000E-01   7.7480380000E-01
  4.2448780000E-01   9.7103320000E-01   2.9923260000E-01
  5.7551220000E-01   4.7103350000E-01   7.0076730000E-01
  4.3432770000E-01   9.8324800000E-01   4.1856120000E-01
  5.6567240000E-01   4.8324840000E-01   5.8143880000E-01
  2.5879050000E-01   9.1148310000E-01   4.6857880000E-01
  7.4120940000E-01   4.1148320000E-01   5.3142120000E-01
  7.3768060000E-02   8.2598300000E-01   3.9781410000E-01
  9.2623170000E-01   3.2598290000E-01   6.0218590000E-01
  5.9135650000E-02   8.1817690000E-01   2.7628530000E-01
  9.4086400000E-01   3.1817680000E-01   7.2371470000E-01
  8.6221960000E-01   7.3524990000E-01   2.0247870000E-01
  1.3778020000E-01   2.3524970000E-01   7.9752120000E-01
  4.8312040000E-01   4.4085640000E-02   8.5780930000E-01
  5.1687940000E-01   5.4408560000E-01   1.4219050000E-01
  3.1039140000E-01   6.1022310000E-01   9.6363210000E-01
  6.8960810000E-01   1.1022370000E-01   3.6367980000E-02
  5.5199980000E-01   9.9370560000E-01   6.8082220000E-01
  4.4800070000E-01   4.9370550000E-01   3.1917760000E-01
  8.1783630000E-01   8.6722350000E-01   5.6447980000E-01
  1.8216470000E-01   3.6722340000E-01   4.3552030000E-01
  1.6966450000E-01   7.0433290000E-01   6.6334270000E-01
  8.3033590000E-01   2.0433330000E-01   3.3665750000E-01
  3.3519640000E-01   9.4805620000E-01   5.9160070000E-02
  6.6480360000E-01   4.4805660000E-01   9.4084000000E-01
  5.5657540000E-01   2.8138990000E-02   2.6005580000E-01
  4.4342480000E-01   5.2813950000E-01   7.3994430000E-01
  5.7576010000E-01   5.4364700000E-02   4.7367190000E-01
  4.2424020000E-01   5.5436550000E-01   5.2632820000E-01
  2.6679040000E-01   9.2591050000E-01   5.6145530000E-01
  7.3320950000E-01   4.2591080000E-01   4.3854470000E-01
  9.3790130000E-01   7.6533140000E-01   4.3314650000E-01
  6.2098340000E-02   2.6533120000E-01   5.6685340000E-01
  6.0934730000E-01   9.7555880000E-01   9.1061040000E-01
  3.9065270000E-01   4.7555870000E-01   8.9389420000E-02
  2.9808860000E-01   6.4820840000E-01   8.8099240000E-01
  7.0191110000E-01   1.4820890000E-01   1.1900780000E-01
  7.0452050000E-01   6.5939040000E-01   2.3839660000E-01
  2.9547910000E-01   1.5939040000E-01   7.6160340000E-01
  8.4577850000E-01   7.3774450000E-01   8.2705350000E-02
  1.5422110000E-01   2.3774410000E-01   9.1729460000E-01
;
_tcod_database_code              20001809
_tcod_initial_cell_param_db_code 2000989
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2000989.cif
_tcod_initial_coordinate_db_code 2000989
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2000989.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.1866
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         4.145882
_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 7.5384410000E-01 9.0355930000E-01 8.4430480000E-01
C2 2.4615590000E-01 4.0355930000E-01 1.5569510000E-01
C3 7.0430810000E-01 9.2173270000E-01 7.2280160000E-01
C4 2.9569230000E-01 4.2173260000E-01 2.7719830000E-01
C5 8.5699440000E-01 8.5319790000E-01 6.5853490000E-01
C6 1.4300620000E-01 3.5319790000E-01 3.4146510000E-01
C7 5.4975070000E-02 7.6450410000E-01 7.1311660000E-01
C8 9.4502530000E-01 2.6450430000E-01 2.8688350000E-01
C9 1.0466920000E-01 7.4570160000E-01 8.3489370000E-01
C10 8.9533070000E-01 2.4570180000E-01 1.6510640000E-01
C11 9.5721320000E-01 8.1868520000E-01 9.0339330000E-01
C12 4.2786740000E-02 3.1868530000E-01 9.6606680000E-02
C13 1.6246860000E-02 8.1709990000E-01 3.1750060000E-02
C14 9.8375290000E-01 3.1709980000E-01 9.6825000000E-01
C15 2.0670860000E-01 8.8723920000E-01 1.0005940000E-01
C16 7.9329120000E-01 3.8723920000E-01 8.9994070000E-01
C17 2.3422340000E-01 8.9102940000E-01 2.2519620000E-01
C18 7.6577640000E-01 3.9102950000E-01 7.7480380000E-01
C19 4.2448780000E-01 9.7103320000E-01 2.9923260000E-01
C20 5.7551220000E-01 4.7103350000E-01 7.0076730000E-01
C21 4.3432770000E-01 9.8324800000E-01 4.1856120000E-01
C22 5.6567240000E-01 4.8324840000E-01 5.8143880000E-01
C23 2.5879050000E-01 9.1148310000E-01 4.6857880000E-01
C24 7.4120940000E-01 4.1148320000E-01 5.3142120000E-01
C25 7.3768060000E-02 8.2598300000E-01 3.9781410000E-01
C26 9.2623170000E-01 3.2598290000E-01 6.0218590000E-01
C27 5.9135650000E-02 8.1817690000E-01 2.7628530000E-01
C28 9.4086400000E-01 3.1817680000E-01 7.2371470000E-01
C29 8.6221960000E-01 7.3524990000E-01 2.0247870000E-01
C30 1.3778020000E-01 2.3524970000E-01 7.9752120000E-01
H1 4.8312040000E-01 4.4085640000E-02 8.5780930000E-01
H2 5.1687940000E-01 5.4408560000E-01 1.4219050000E-01
H3 3.1039140000E-01 6.1022310000E-01 9.6363210000E-01
H4 6.8960810000E-01 1.1022370000E-01 3.6367980000E-02
H5 5.5199980000E-01 9.9370560000E-01 6.8082220000E-01
H6 4.4800070000E-01 4.9370550000E-01 3.1917760000E-01
H7 8.1783630000E-01 8.6722350000E-01 5.6447980000E-01
H8 1.8216470000E-01 3.6722340000E-01 4.3552030000E-01
H9 1.6966450000E-01 7.0433290000E-01 6.6334270000E-01
H10 8.3033590000E-01 2.0433330000E-01 3.3665750000E-01
H11 3.3519640000E-01 9.4805620000E-01 5.9160070000E-02
H12 6.6480360000E-01 4.4805660000E-01 9.4084000000E-01
H13 5.5657540000E-01 2.8138990000E-02 2.6005580000E-01
H14 4.4342480000E-01 5.2813950000E-01 7.3994430000E-01
H15 5.7576010000E-01 5.4364700000E-02 4.7367190000E-01
H16 4.2424020000E-01 5.5436550000E-01 5.2632820000E-01
H17 2.6679040000E-01 9.2591050000E-01 5.6145530000E-01
H18 7.3320950000E-01 4.2591080000E-01 4.3854470000E-01
H19 9.3790130000E-01 7.6533140000E-01 4.3314650000E-01
H20 6.2098340000E-02 2.6533120000E-01 5.6685340000E-01
O1 6.0934730000E-01 9.7555880000E-01 9.1061040000E-01
O2 3.9065270000E-01 4.7555870000E-01 8.9389420000E-02
O3 2.9808860000E-01 6.4820840000E-01 8.8099240000E-01
O4 7.0191110000E-01 1.4820890000E-01 1.1900780000E-01
O5 7.0452050000E-01 6.5939040000E-01 2.3839660000E-01
O6 2.9547910000E-01 1.5939040000E-01 7.6160340000E-01
O7 8.4577850000E-01 7.3774450000E-01 8.2705350000E-02
O8 1.5422110000E-01 2.3774410000E-01 9.1729460000E-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
