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#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001998.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_20001998
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            'C12 H18'
_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                103.152882998027
_cell_angle_beta                 97.9123539914225
_cell_angle_gamma                101.409131147301
_cell_formula_units_Z            1
_cell_length_a                   5.03321001934628
_cell_length_b                   5.98308240560558
_cell_length_c                   7.65688646421181
_cell_volume                     216.027
_journal_article_reference       014106
_cod_data_source_file            'data_0193.poscar.cif'
_tcod_computation_log_file
;cod-4077182       6.1701496E+00 3.7367000E+00 2.9981500E+00 7.2514000E-02 3.0706640E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.0328320000E+00  -5.8101350000E-02   2.0721770000E-02
 -1.1158880000E+00   5.8780250000E+00   2.9852020000E-02
 -1.1075050000E+00  -2.0207990000E+00   7.3018980000E+00
C   H  
 12  18
Direct
  4.3007370000E-01   3.8223020000E-01   3.1222280000E-01
  5.6992630000E-01   6.1776980000E-01   6.8777720000E-01
  3.1691430000E-01   5.7417310000E-01   3.8144700000E-01
  6.8308570000E-01   4.2582690000E-01   6.1855300000E-01
  3.8079850000E-01   6.8794790000E-01   5.6996980000E-01
  6.1920150000E-01   3.1205200000E-01   4.3003020000E-01
  3.3828030000E-01   2.4400010000E-01   1.1266040000E-01
  6.6171970000E-01   7.5599990000E-01   8.8733960000E-01
  1.3016400000E-01   6.6235560000E-01   2.5289260000E-01
  8.6983600000E-01   3.3764440000E-01   7.4710740000E-01
  2.3633890000E-01   8.7900880000E-01   6.4476390000E-01
  7.6366110000E-01   1.2099120000E-01   3.5523610000E-01
  4.7042910000E-01   3.1139140000E-01   2.4092880000E-02
  5.2957090000E-01   6.8860860000E-01   9.7590710000E-01
  1.2805120000E-01   2.4914190000E-01   5.9037790000E-02
  8.7194880000E-01   7.5085810000E-01   9.4096220000E-01
  3.4048350000E-01   5.8550600000E-02   9.5893830000E-02
  6.5951650000E-01   9.4144940000E-01   9.0410620000E-01
  1.4868200000E-01   8.5164570000E-01   3.0290780000E-01
  8.5131800000E-01   1.4835430000E-01   6.9709230000E-01
  9.1145560000E-01   5.7509170000E-01   2.3650030000E-01
  8.8544370000E-02   4.2490830000E-01   7.6349970000E-01
  1.8356430000E-01   6.3213470000E-01   1.1746230000E-01
  8.1643570000E-01   3.6786530000E-01   8.8253770000E-01
  2.2417010000E-02   8.3465160000E-01   5.7313680000E-01
  9.7758300000E-01   1.6534840000E-01   4.2686320000E-01
  3.3448960000E-01   5.2483730000E-02   6.2986710000E-01
  6.6551040000E-01   9.4751630000E-01   3.7013290000E-01
  2.3174390000E-01   8.9807300000E-01   7.8922240000E-01
  7.6825610000E-01   1.0192700000E-01   2.1077760000E-01
;
_tcod_database_code              20001998
_tcod_initial_cell_param_db_code 4077182
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4077182.cif
_tcod_initial_coordinate_db_code 4077182
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4077182.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.7367
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.070664
_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 4.3007370000E-01 3.8223020000E-01 3.1222280000E-01
C2 5.6992630000E-01 6.1776980000E-01 6.8777720000E-01
C3 3.1691430000E-01 5.7417310000E-01 3.8144700000E-01
C4 6.8308570000E-01 4.2582690000E-01 6.1855300000E-01
C5 3.8079850000E-01 6.8794790000E-01 5.6996980000E-01
C6 6.1920150000E-01 3.1205200000E-01 4.3003020000E-01
C7 3.3828030000E-01 2.4400010000E-01 1.1266040000E-01
C8 6.6171970000E-01 7.5599990000E-01 8.8733960000E-01
C9 1.3016400000E-01 6.6235560000E-01 2.5289260000E-01
C10 8.6983600000E-01 3.3764440000E-01 7.4710740000E-01
C11 2.3633890000E-01 8.7900880000E-01 6.4476390000E-01
C12 7.6366110000E-01 1.2099120000E-01 3.5523610000E-01
H1 4.7042910000E-01 3.1139140000E-01 2.4092880000E-02
H2 5.2957090000E-01 6.8860860000E-01 9.7590710000E-01
H3 1.2805120000E-01 2.4914190000E-01 5.9037790000E-02
H4 8.7194880000E-01 7.5085810000E-01 9.4096220000E-01
H5 3.4048350000E-01 5.8550600000E-02 9.5893830000E-02
H6 6.5951650000E-01 9.4144940000E-01 9.0410620000E-01
H7 1.4868200000E-01 8.5164570000E-01 3.0290780000E-01
H8 8.5131800000E-01 1.4835430000E-01 6.9709230000E-01
H9 9.1145560000E-01 5.7509170000E-01 2.3650030000E-01
H10 8.8544370000E-02 4.2490830000E-01 7.6349970000E-01
H11 1.8356430000E-01 6.3213470000E-01 1.1746230000E-01
H12 8.1643570000E-01 3.6786530000E-01 8.8253770000E-01
H13 2.2417010000E-02 8.3465160000E-01 5.7313680000E-01
H14 9.7758300000E-01 1.6534840000E-01 4.2686320000E-01
H15 3.3448960000E-01 5.2483730000E-02 6.2986710000E-01
H16 6.6551040000E-01 9.4751630000E-01 3.7013290000E-01
H17 2.3174390000E-01 8.9807300000E-01 7.8922240000E-01
H18 7.6825610000E-01 1.0192700000E-01 2.1077760000E-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
