#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001995.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_20001995
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            'C20 H40'
_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                89.9999992310615
_cell_angle_beta                 113.451295788126
_cell_angle_gamma                90.0000003433454
_cell_formula_units_Z            1
_cell_length_a                   9.11122406398728
_cell_length_b                   5.08224
_cell_length_c                   9.6044823717265
_cell_volume                     408.004
_journal_article_reference       014106
_cod_data_source_file            'data_0190.poscar.cif'
_tcod_computation_log_file
;cod-1504357       5.7955882E+00 7.0334000E+00 2.6188800E+00 2.6556000E-02 2.6454360E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  9.1111270000E+00  -2.7242020000E-08  -4.2056320000E-02
 -1.5119180000E-08   5.0822400000E+00   3.0491910000E-08
 -3.7815780000E+00   6.4677720000E-08   8.8286890000E+00
C   H  
 20  40
Direct
  1.4100340000E-01   1.3571950000E-01   3.4412880000E-01
  8.5899660000E-01   8.6428050000E-01   6.5587120000E-01
  8.5899660000E-01   6.3571950000E-01   1.5587120000E-01
  1.4100340000E-01   3.6428050000E-01   8.4412870000E-01
  1.6784880000E-01   1.3635990000E-01   1.9524170000E-01
  8.3215120000E-01   8.6364010000E-01   8.0475830000E-01
  8.3215120000E-01   6.3635990000E-01   3.0475830000E-01
  1.6784880000E-01   3.6364010000E-01   6.9524170000E-01
  3.4237270000E-01   4.3105290000E-02   2.4668300000E-01
  6.5762730000E-01   9.5689470000E-01   7.5331700000E-01
  6.5762730000E-01   5.4310530000E-01   2.5331700000E-01
  3.4237270000E-01   4.5689470000E-01   7.4668300000E-01
  3.5164630000E-01   8.1361830000E-01   3.5586170000E-01
  6.4835370000E-01   1.8638180000E-01   6.4413820000E-01
  6.4835370000E-01   3.1361830000E-01   1.4413830000E-01
  3.5164630000E-01   6.8638170000E-01   8.5586170000E-01
  2.4219870000E-01   9.0028660000E-01   4.3798710000E-01
  7.5780130000E-01   9.9713420000E-02   5.6201280000E-01
  7.5780130000E-01   4.0028660000E-01   6.2012890000E-02
  2.4219870000E-01   5.9971340000E-01   9.3798710000E-01
  1.4869620000E-02   1.2044190000E-01   3.2515980000E-01
  9.8513040000E-01   8.7955810000E-01   6.7484020000E-01
  9.8513040000E-01   6.2044190000E-01   1.7484030000E-01
  1.4869610000E-02   3.7955810000E-01   8.2515980000E-01
  1.8573180000E-01   3.2029560000E-01   4.0489840000E-01
  8.1426820000E-01   6.7970440000E-01   5.9510160000E-01
  8.1426830000E-01   8.2029560000E-01   9.5101670000E-02
  1.8573180000E-01   1.7970440000E-01   9.0489830000E-01
  1.4490230000E-01   3.2804360000E-01   1.3920770000E-01
  8.5509780000E-01   6.7195640000E-01   8.6079230000E-01
  8.5509780000E-01   8.2804360000E-01   3.6079230000E-01
  1.4490230000E-01   1.7195640000E-01   6.3920770000E-01
  8.8458880000E-02   9.9361500000E-01   1.1501010000E-01
  9.1154110000E-01   6.3849750000E-03   8.8498990000E-01
  9.1154110000E-01   4.9361500000E-01   3.8498990000E-01
  8.8458900000E-02   5.0638500000E-01   6.1501000000E-01
  3.7447690000E-01   9.8503070000E-01   1.5294190000E-01
  6.2552310000E-01   1.4969300000E-02   8.4705810000E-01
  6.2552310000E-01   4.8503070000E-01   3.4705810000E-01
  3.7447690000E-01   5.1496930000E-01   6.5294190000E-01
  4.2345690000E-01   2.0220090000E-01   3.0833270000E-01
  5.7654310000E-01   7.9779910000E-01   6.9166730000E-01
  5.7654310000E-01   7.0220090000E-01   1.9166730000E-01
  4.2345690000E-01   2.9779910000E-01   8.0833270000E-01
  4.7379890000E-01   7.6892290000E-01   4.3502220000E-01
  5.2620120000E-01   2.3107710000E-01   5.6497780000E-01
  5.2620120000E-01   2.6892290000E-01   6.4977820000E-02
  4.7379890000E-01   7.3107710000E-01   9.3502220000E-01
  3.0426210000E-01   6.3501310000E-01   2.8945480000E-01
  6.9573790000E-01   3.6498690000E-01   7.1054520000E-01
  6.9573790000E-01   1.3501310000E-01   2.1054520000E-01
  3.0426210000E-01   8.6498690000E-01   7.8945480000E-01
  3.1369540000E-01   9.5976950000E-01   5.5481270000E-01
  6.8630460000E-01   4.0230520000E-02   4.4518730000E-01
  6.8630460000E-01   4.5976950000E-01   9.4518730000E-01
  3.1369540000E-01   5.4023050000E-01   5.4812710000E-02
  1.6548800000E-01   7.3888490000E-01   4.4344950000E-01
  8.3451200000E-01   2.6111520000E-01   5.5655050000E-01
  8.3451210000E-01   2.3888480000E-01   5.6550540000E-02
  1.6548790000E-01   7.6111510000E-01   9.4344940000E-01
;
_tcod_database_code              20001995
_tcod_initial_cell_param_db_code 1504357
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/1504357.cif
_tcod_initial_coordinate_db_code 1504357
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/1504357.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    7.0334
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         2.645436
_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 1.4100340000E-01 1.3571950000E-01 3.4412880000E-01
C2 8.5899660000E-01 8.6428050000E-01 6.5587120000E-01
C3 8.5899660000E-01 6.3571950000E-01 1.5587120000E-01
C4 1.4100340000E-01 3.6428050000E-01 8.4412870000E-01
C5 1.6784880000E-01 1.3635990000E-01 1.9524170000E-01
C6 8.3215120000E-01 8.6364010000E-01 8.0475830000E-01
C7 8.3215120000E-01 6.3635990000E-01 3.0475830000E-01
C8 1.6784880000E-01 3.6364010000E-01 6.9524170000E-01
C9 3.4237270000E-01 4.3105290000E-02 2.4668300000E-01
C10 6.5762730000E-01 9.5689470000E-01 7.5331700000E-01
C11 6.5762730000E-01 5.4310530000E-01 2.5331700000E-01
C12 3.4237270000E-01 4.5689470000E-01 7.4668300000E-01
C13 3.5164630000E-01 8.1361830000E-01 3.5586170000E-01
C14 6.4835370000E-01 1.8638180000E-01 6.4413820000E-01
C15 6.4835370000E-01 3.1361830000E-01 1.4413830000E-01
C16 3.5164630000E-01 6.8638170000E-01 8.5586170000E-01
C17 2.4219870000E-01 9.0028660000E-01 4.3798710000E-01
C18 7.5780130000E-01 9.9713420000E-02 5.6201280000E-01
C19 7.5780130000E-01 4.0028660000E-01 6.2012890000E-02
C20 2.4219870000E-01 5.9971340000E-01 9.3798710000E-01
H1 1.4869620000E-02 1.2044190000E-01 3.2515980000E-01
H2 9.8513040000E-01 8.7955810000E-01 6.7484020000E-01
H3 9.8513040000E-01 6.2044190000E-01 1.7484030000E-01
H4 1.4869610000E-02 3.7955810000E-01 8.2515980000E-01
H5 1.8573180000E-01 3.2029560000E-01 4.0489840000E-01
H6 8.1426820000E-01 6.7970440000E-01 5.9510160000E-01
H7 8.1426830000E-01 8.2029560000E-01 9.5101670000E-02
H8 1.8573180000E-01 1.7970440000E-01 9.0489830000E-01
H9 1.4490230000E-01 3.2804360000E-01 1.3920770000E-01
H10 8.5509780000E-01 6.7195640000E-01 8.6079230000E-01
H11 8.5509780000E-01 8.2804360000E-01 3.6079230000E-01
H12 1.4490230000E-01 1.7195640000E-01 6.3920770000E-01
H13 8.8458880000E-02 9.9361500000E-01 1.1501010000E-01
H14 9.1154110000E-01 6.3849750000E-03 8.8498990000E-01
H15 9.1154110000E-01 4.9361500000E-01 3.8498990000E-01
H16 8.8458900000E-02 5.0638500000E-01 6.1501000000E-01
H17 3.7447690000E-01 9.8503070000E-01 1.5294190000E-01
H18 6.2552310000E-01 1.4969300000E-02 8.4705810000E-01
H19 6.2552310000E-01 4.8503070000E-01 3.4705810000E-01
H20 3.7447690000E-01 5.1496930000E-01 6.5294190000E-01
H21 4.2345690000E-01 2.0220090000E-01 3.0833270000E-01
H22 5.7654310000E-01 7.9779910000E-01 6.9166730000E-01
H23 5.7654310000E-01 7.0220090000E-01 1.9166730000E-01
H24 4.2345690000E-01 2.9779910000E-01 8.0833270000E-01
H25 4.7379890000E-01 7.6892290000E-01 4.3502220000E-01
H26 5.2620120000E-01 2.3107710000E-01 5.6497780000E-01
H27 5.2620120000E-01 2.6892290000E-01 6.4977820000E-02
H28 4.7379890000E-01 7.3107710000E-01 9.3502220000E-01
H29 3.0426210000E-01 6.3501310000E-01 2.8945480000E-01
H30 6.9573790000E-01 3.6498690000E-01 7.1054520000E-01
H31 6.9573790000E-01 1.3501310000E-01 2.1054520000E-01
H32 3.0426210000E-01 8.6498690000E-01 7.8945480000E-01
H33 3.1369540000E-01 9.5976950000E-01 5.5481270000E-01
H34 6.8630460000E-01 4.0230520000E-02 4.4518730000E-01
H35 6.8630460000E-01 4.5976950000E-01 9.4518730000E-01
H36 3.1369540000E-01 5.4023050000E-01 5.4812710000E-02
H37 1.6548800000E-01 7.3888490000E-01 4.4344950000E-01
H38 8.3451200000E-01 2.6111520000E-01 5.5655050000E-01
H39 8.3451210000E-01 2.3888480000E-01 5.6550540000E-02
H40 1.6548790000E-01 7.6111510000E-01 9.4344940000E-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
