#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001977.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_20001977
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            'C28 H36'
_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                89.9999999207806
_cell_angle_beta                 111.277203607828
_cell_angle_gamma                89.9999996993586
_cell_formula_units_Z            1
_cell_length_a                   8.98827203012538
_cell_length_b                   5.079395
_cell_length_c                   11.4954575616295
_cell_volume                     489.051
_journal_article_reference       014106
_cod_data_source_file            'data_0172.poscar.cif'
_tcod_computation_log_file
;cod-2001127       6.1967654E+00 4.0867000E+00 2.8850200E+00 1.0111100E-01 2.9861310E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  8.9879230000E+00   2.2833160000E-08   7.9210060000E-02
  1.3667330000E-08   5.0793950000E+00   9.3486210000E-09
 -4.2657150000E+00   7.7252200000E-09   1.0674700000E+01
C   H  
 28  36
Direct
  9.4398110000E-01   3.9132610000E-01   5.9090300000E-03
  5.6018980000E-02   6.0867380000E-01   9.9409100000E-01
  5.6018970000E-02   8.9132620000E-01   4.9409100000E-01
  9.4398100000E-01   1.0867380000E-01   5.0590900000E-01
  8.5064060000E-01   2.6618500000E-01   8.8425040000E-01
  1.4935930000E-01   7.3381500000E-01   1.1574960000E-01
  1.4935930000E-01   7.6618500000E-01   6.1574960000E-01
  8.5064060000E-01   2.3381500000E-01   3.8425040000E-01
  8.6086610000E-01   2.5716310000E-01   7.6989330000E-01
  1.3913390000E-01   7.4283690000E-01   2.3010680000E-01
  1.3913390000E-01   7.5716310000E-01   7.3010680000E-01
  8.6086610000E-01   2.4283690000E-01   2.6989330000E-01
  7.2581350000E-01   5.5484900000E-02   7.1854260000E-01
  2.7418650000E-01   9.4451510000E-01   2.8145740000E-01
  2.7418650000E-01   5.5548490000E-01   7.8145740000E-01
  7.2581350000E-01   4.4451510000E-01   2.1854260000E-01
  7.1183850000E-01   8.0528420000E-02   8.4964560000E-01
  2.8816150000E-01   9.1947160000E-01   1.5035440000E-01
  2.8816150000E-01   5.8052840000E-01   6.5035440000E-01
  7.1183850000E-01   4.1947160000E-01   3.4964560000E-01
  6.7706770000E-01   8.7767900000E-01   9.3238590000E-01
  3.2293220000E-01   1.2232100000E-01   6.7614110000E-02
  3.2293220000E-01   3.7767900000E-01   5.6761410000E-01
  6.7706780000E-01   6.2232100000E-01   4.3238590000E-01
  5.6299590000E-01   1.0500510000E-01   8.8126360000E-01
  4.3700410000E-01   8.9499490000E-01   1.1873640000E-01
  4.3700410000E-01   6.0500510000E-01   6.1873640000E-01
  5.6299590000E-01   3.9499490000E-01   3.8126360000E-01
  1.4356170000E-02   2.3859160000E-01   7.0144860000E-02
  9.8564380000E-01   7.6140850000E-01   9.2985520000E-01
  9.8564380000E-01   7.3859150000E-01   4.2985520000E-01
  1.4356200000E-02   2.6140850000E-01   5.7014480000E-01
  8.6287230000E-01   4.7046440000E-01   4.8853720000E-02
  1.3712770000E-01   5.2953560000E-01   9.5114620000E-01
  1.3712770000E-01   9.7046440000E-01   4.5114620000E-01
  8.6287230000E-01   2.9535560000E-02   5.4885380000E-01
  9.3814350000E-01   3.5283770000E-01   7.2928800000E-01
  6.1856440000E-02   6.4716230000E-01   2.7071200000E-01
  6.1856440000E-02   8.5283770000E-01   7.7071200000E-01
  9.3814350000E-01   1.4716230000E-01   2.2928800000E-01
  7.6354010000E-01   8.5981990000E-01   6.9990300000E-01
  2.3645990000E-01   1.4018010000E-01   3.0009700000E-01
  2.3645990000E-01   3.5981990000E-01   8.0009700000E-01
  7.6354010000E-01   6.4018010000E-01   1.9990300000E-01
  6.2100200000E-01   1.1702660000E-01   6.3906930000E-01
  3.7899800000E-01   8.8297340000E-01   3.6093070000E-01
  3.7899800000E-01   6.1702660000E-01   8.6093070000E-01
  6.2100200000E-01   3.8297340000E-01   1.3906930000E-01
  6.3957810000E-01   6.8290040000E-01   8.9474210000E-01
  3.6042190000E-01   3.1709960000E-01   1.0525790000E-01
  3.6042190000E-01   1.8290040000E-01   6.0525790000E-01
  6.3957810000E-01   8.1709960000E-01   3.9474210000E-01
  7.5120070000E-01   8.8258720000E-01   3.0933420000E-02
  2.4879940000E-01   1.1741280000E-01   9.6906660000E-01
  2.4879930000E-01   3.8258720000E-01   4.6906660000E-01
  7.5120070000E-01   6.1741280000E-01   5.3093340000E-01
  4.4883770000E-01   6.2047220000E-02   8.0856780000E-01
  5.5116230000E-01   9.3795280000E-01   1.9143220000E-01
  5.5116230000E-01   5.6204720000E-01   6.9143220000E-01
  4.4883770000E-01   4.3795280000E-01   3.0856780000E-01
  5.5911010000E-01   2.5796730000E-01   9.4591790000E-01
  4.4088990000E-01   7.4203270000E-01   5.4082100000E-02
  4.4088990000E-01   7.5796730000E-01   5.5408210000E-01
  5.5911010000E-01   2.4203270000E-01   4.4591790000E-01
;
_tcod_database_code              20001977
_tcod_initial_cell_param_db_code 2001127
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2001127.cif
_tcod_initial_coordinate_db_code 2001127
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2001127.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    4.0867
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         2.986131
_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 9.4398110000E-01 3.9132610000E-01 5.9090300000E-03
C2 5.6018980000E-02 6.0867380000E-01 9.9409100000E-01
C3 5.6018970000E-02 8.9132620000E-01 4.9409100000E-01
C4 9.4398100000E-01 1.0867380000E-01 5.0590900000E-01
C5 8.5064060000E-01 2.6618500000E-01 8.8425040000E-01
C6 1.4935930000E-01 7.3381500000E-01 1.1574960000E-01
C7 1.4935930000E-01 7.6618500000E-01 6.1574960000E-01
C8 8.5064060000E-01 2.3381500000E-01 3.8425040000E-01
C9 8.6086610000E-01 2.5716310000E-01 7.6989330000E-01
C10 1.3913390000E-01 7.4283690000E-01 2.3010680000E-01
C11 1.3913390000E-01 7.5716310000E-01 7.3010680000E-01
C12 8.6086610000E-01 2.4283690000E-01 2.6989330000E-01
C13 7.2581350000E-01 5.5484900000E-02 7.1854260000E-01
C14 2.7418650000E-01 9.4451510000E-01 2.8145740000E-01
C15 2.7418650000E-01 5.5548490000E-01 7.8145740000E-01
C16 7.2581350000E-01 4.4451510000E-01 2.1854260000E-01
C17 7.1183850000E-01 8.0528420000E-02 8.4964560000E-01
C18 2.8816150000E-01 9.1947160000E-01 1.5035440000E-01
C19 2.8816150000E-01 5.8052840000E-01 6.5035440000E-01
C20 7.1183850000E-01 4.1947160000E-01 3.4964560000E-01
C21 6.7706770000E-01 8.7767900000E-01 9.3238590000E-01
C22 3.2293220000E-01 1.2232100000E-01 6.7614110000E-02
C23 3.2293220000E-01 3.7767900000E-01 5.6761410000E-01
C24 6.7706780000E-01 6.2232100000E-01 4.3238590000E-01
C25 5.6299590000E-01 1.0500510000E-01 8.8126360000E-01
C26 4.3700410000E-01 8.9499490000E-01 1.1873640000E-01
C27 4.3700410000E-01 6.0500510000E-01 6.1873640000E-01
C28 5.6299590000E-01 3.9499490000E-01 3.8126360000E-01
H1 1.4356170000E-02 2.3859160000E-01 7.0144860000E-02
H2 9.8564380000E-01 7.6140850000E-01 9.2985520000E-01
H3 9.8564380000E-01 7.3859150000E-01 4.2985520000E-01
H4 1.4356200000E-02 2.6140850000E-01 5.7014480000E-01
H5 8.6287230000E-01 4.7046440000E-01 4.8853720000E-02
H6 1.3712770000E-01 5.2953560000E-01 9.5114620000E-01
H7 1.3712770000E-01 9.7046440000E-01 4.5114620000E-01
H8 8.6287230000E-01 2.9535560000E-02 5.4885380000E-01
H9 9.3814350000E-01 3.5283770000E-01 7.2928800000E-01
H10 6.1856440000E-02 6.4716230000E-01 2.7071200000E-01
H11 6.1856440000E-02 8.5283770000E-01 7.7071200000E-01
H12 9.3814350000E-01 1.4716230000E-01 2.2928800000E-01
H13 7.6354010000E-01 8.5981990000E-01 6.9990300000E-01
H14 2.3645990000E-01 1.4018010000E-01 3.0009700000E-01
H15 2.3645990000E-01 3.5981990000E-01 8.0009700000E-01
H16 7.6354010000E-01 6.4018010000E-01 1.9990300000E-01
H17 6.2100200000E-01 1.1702660000E-01 6.3906930000E-01
H18 3.7899800000E-01 8.8297340000E-01 3.6093070000E-01
H19 3.7899800000E-01 6.1702660000E-01 8.6093070000E-01
H20 6.2100200000E-01 3.8297340000E-01 1.3906930000E-01
H21 6.3957810000E-01 6.8290040000E-01 8.9474210000E-01
H22 3.6042190000E-01 3.1709960000E-01 1.0525790000E-01
H23 3.6042190000E-01 1.8290040000E-01 6.0525790000E-01
H24 6.3957810000E-01 8.1709960000E-01 3.9474210000E-01
H25 7.5120070000E-01 8.8258720000E-01 3.0933420000E-02
H26 2.4879940000E-01 1.1741280000E-01 9.6906660000E-01
H27 2.4879930000E-01 3.8258720000E-01 4.6906660000E-01
H28 7.5120070000E-01 6.1741280000E-01 5.3093340000E-01
H29 4.4883770000E-01 6.2047220000E-02 8.0856780000E-01
H30 5.5116230000E-01 9.3795280000E-01 1.9143220000E-01
H31 5.5116230000E-01 5.6204720000E-01 6.9143220000E-01
H32 4.4883770000E-01 4.3795280000E-01 3.0856780000E-01
H33 5.5911010000E-01 2.5796730000E-01 9.4591790000E-01
H34 4.4088990000E-01 7.4203270000E-01 5.4082100000E-02
H35 4.4088990000E-01 7.5796730000E-01 5.5408210000E-01
H36 5.5911010000E-01 2.4203270000E-01 4.4591790000E-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
