#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001978.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_20001978
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 H20'
_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                70.9081514277255
_cell_angle_beta                 74.8171506668033
_cell_angle_gamma                75.4502467092832
_cell_formula_units_Z            1
_cell_length_a                   5.05692344710599
_cell_length_b                   5.94781440043413
_cell_length_c                   8.11092097472969
_cell_volume                     218.795
_journal_article_reference       014106
_cod_data_source_file            'data_0173.poscar.cif'
_tcod_computation_log_file
;cod-2009665       6.0156453E+00 3.9361000E+00 2.8573000E+00 4.2580000E-02 2.8998800E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.0550730000E+00  -2.1863040000E-02   1.3503230000E-01
  1.5179800000E+00   5.7505140000E+00   6.1819070000E-02
  1.9319230000E+00   2.1525340000E+00   7.5776850000E+00
C   H  
 12  20
Direct
  9.7048160000E-01   5.5208130000E-01   4.1776190000E-01
  2.9518430000E-02   4.4791870000E-01   5.8223810000E-01
  8.5586440000E-01   8.1987950000E-01   3.4570200000E-01
  1.4413560000E-01   1.8012050000E-01   6.5429800000E-01
  5.8509220000E-01   8.6048730000E-01   2.7664500000E-01
  4.1490780000E-01   1.3951270000E-01   7.2335500000E-01
  6.3105110000E-01   7.2651700000E-01   1.3568050000E-01
  3.6894890000E-01   2.7348300000E-01   8.6431940000E-01
  7.3959490000E-01   4.5566900000E-01   2.1158670000E-01
  2.6040510000E-01   5.4433100000E-01   7.8841330000E-01
  9.2987860000E-03   4.1512450000E-01   2.8179420000E-01
  9.9070120000E-01   5.8487550000E-01   7.1820580000E-01
  8.1835100000E-01   9.1940060000E-01   4.4357770000E-01
  1.8164900000E-01   8.0599440000E-02   5.5642230000E-01
  1.1747070000E-02   9.0057630000E-01   2.3268390000E-01
  9.8825290000E-01   9.9423700000E-02   7.6731610000E-01
  5.1463700000E-01   5.4174840000E-02   2.2167890000E-01
  4.8536300000E-01   9.4582520000E-01   7.7832110000E-01
  4.2105530000E-01   7.9384900000E-01   3.8837080000E-01
  5.7894470000E-01   2.0615100000E-01   6.1162920000E-01
  4.3809980000E-01   7.5390410000E-01   8.8430220000E-02
  5.6190020000E-01   2.4609590000E-01   9.1156980000E-01
  7.8370790000E-01   8.0372470000E-01   1.9307290000E-02
  2.1629210000E-01   1.9627530000E-01   9.8069270000E-01
  7.7901140000E-01   3.5921810000E-01   1.1079970000E-01
  2.2098860000E-01   6.4078190000E-01   8.8920030000E-01
  5.7930780000E-01   3.7745660000E-01   3.2087580000E-01
  4.2069220000E-01   6.2254340000E-01   6.7912420000E-01
  8.1942820000E-02   2.2218420000E-01   3.3385880000E-01
  9.1805720000E-01   7.7781580000E-01   6.6614120000E-01
  1.7169870000E-01   4.8123230000E-01   1.6810440000E-01
  8.2830130000E-01   5.1876770000E-01   8.3189560000E-01
;
_tcod_database_code              20001978
_tcod_initial_cell_param_db_code 2009665
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2009665.cif
_tcod_initial_coordinate_db_code 2009665
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2009665.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.9361
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         2.89988
_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 9.7048160000E-01 5.5208130000E-01 4.1776190000E-01
C2 2.9518430000E-02 4.4791870000E-01 5.8223810000E-01
C3 8.5586440000E-01 8.1987950000E-01 3.4570200000E-01
C4 1.4413560000E-01 1.8012050000E-01 6.5429800000E-01
C5 5.8509220000E-01 8.6048730000E-01 2.7664500000E-01
C6 4.1490780000E-01 1.3951270000E-01 7.2335500000E-01
C7 6.3105110000E-01 7.2651700000E-01 1.3568050000E-01
C8 3.6894890000E-01 2.7348300000E-01 8.6431940000E-01
C9 7.3959490000E-01 4.5566900000E-01 2.1158670000E-01
C10 2.6040510000E-01 5.4433100000E-01 7.8841330000E-01
C11 9.2987860000E-03 4.1512450000E-01 2.8179420000E-01
C12 9.9070120000E-01 5.8487550000E-01 7.1820580000E-01
H1 8.1835100000E-01 9.1940060000E-01 4.4357770000E-01
H2 1.8164900000E-01 8.0599440000E-02 5.5642230000E-01
H3 1.1747070000E-02 9.0057630000E-01 2.3268390000E-01
H4 9.8825290000E-01 9.9423700000E-02 7.6731610000E-01
H5 5.1463700000E-01 5.4174840000E-02 2.2167890000E-01
H6 4.8536300000E-01 9.4582520000E-01 7.7832110000E-01
H7 4.2105530000E-01 7.9384900000E-01 3.8837080000E-01
H8 5.7894470000E-01 2.0615100000E-01 6.1162920000E-01
H9 4.3809980000E-01 7.5390410000E-01 8.8430220000E-02
H10 5.6190020000E-01 2.4609590000E-01 9.1156980000E-01
H11 7.8370790000E-01 8.0372470000E-01 1.9307290000E-02
H12 2.1629210000E-01 1.9627530000E-01 9.8069270000E-01
H13 7.7901140000E-01 3.5921810000E-01 1.1079970000E-01
H14 2.2098860000E-01 6.4078190000E-01 8.8920030000E-01
H15 5.7930780000E-01 3.7745660000E-01 3.2087580000E-01
H16 4.2069220000E-01 6.2254340000E-01 6.7912420000E-01
H17 8.1942820000E-02 2.2218420000E-01 3.3385880000E-01
H18 9.1805720000E-01 7.7781580000E-01 6.6614120000E-01
H19 1.7169870000E-01 4.8123230000E-01 1.6810440000E-01
H20 8.2830130000E-01 5.1876770000E-01 8.3189560000E-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
