#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001986.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_20001986
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 H46'
_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                89.4111623516637
_cell_angle_beta                 96.994449436861
_cell_angle_gamma                104.296618975166
_cell_formula_units_Z            1
_cell_length_a                   5.80695883569881
_cell_length_b                   9.52641898594431
_cell_length_c                   10.2743075204614
_cell_volume                     546.553
_journal_article_reference       014106
_cod_data_source_file            'data_0181.poscar.cif'
_tcod_computation_log_file
;cod-2217508       6.1308329E+00 4.1446000E+00 2.8078200E+00 3.8079000E-02 2.8458990E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.8048090000E+00   1.1387230000E-01  -1.0952850000E-01
 -2.5304190000E+00   9.1827730000E+00   1.6222950000E-01
 -1.0517990000E+00  -3.6074230000E-01   1.0213960000E+01
C   H  
 30  46
Direct
  1.6538850000E-01   9.1355300000E-02   9.2444500000E-01
  8.3461150000E-01   9.0864470000E-01   7.5554980000E-02
  3.3553610000E-02   9.5345680000E-01   8.7463880000E-01
  9.6644640000E-01   4.6543240000E-02   1.2536120000E-01
  8.7281640000E-01   8.6649940000E-01   9.5152730000E-01
  1.2718360000E-01   1.3350070000E-01   4.8472670000E-02
  5.4900310000E-02   8.9454630000E-01   7.4051600000E-01
  9.4509970000E-01   1.0545370000E-01   2.5948400000E-01
  1.6471930000E-01   7.6117050000E-01   7.5158430000E-01
  8.3528070000E-01   2.3882950000E-01   2.4841570000E-01
  1.8234060000E-01   7.0207780000E-01   6.1495880000E-01
  8.1765940000E-01   2.9792220000E-01   3.8504120000E-01
  9.3766930000E-01   6.6493530000E-01   5.2881290000E-01
  6.2330660000E-02   3.3506470000E-01   4.7118710000E-01
  8.2985530000E-01   7.9711490000E-01   5.1760010000E-01
  1.7014470000E-01   2.0288510000E-01   4.8239990000E-01
  8.0981580000E-01   8.5676300000E-01   6.5285670000E-01
  1.9018420000E-01   1.4323700000E-01   3.4714330000E-01
  3.4311510000E-01   1.9158310000E-01   8.4601510000E-01
  6.5688490000E-01   8.0841690000E-01   1.5398490000E-01
  4.1186750000E-01   3.5285310000E-01   8.9012860000E-01
  5.8813250000E-01   6.4714690000E-01   1.0987140000E-01
  5.7370170000E-01   4.4573490000E-01   7.9695410000E-01
  4.2629830000E-01   5.5426500000E-01   2.0304590000E-01
  8.0334930000E-01   3.9283930000E-01   7.9677630000E-01
  1.9665070000E-01   6.0716070000E-01   2.0322370000E-01
  7.4217510000E-01   2.3221670000E-01   7.5455980000E-01
  2.5782490000E-01   7.6778330000E-01   2.4544020000E-01
  5.7458620000E-01   1.3851820000E-01   8.4405090000E-01
  4.2541380000E-01   8.6148180000E-01   1.5594910000E-01
  7.7373990000E-01   7.6068560000E-01   9.1262420000E-01
  2.2626010000E-01   2.3931440000E-01   8.7375800000E-02
  1.7584280000E-01   9.7730710000E-01   6.8936030000E-01
  8.2415720000E-01   2.2692910000E-02   3.1063970000E-01
  3.4239540000E-01   7.9155350000E-01   8.0906720000E-01
  6.5760460000E-01   2.0844650000E-01   1.9093280000E-01
  5.4212930000E-02   6.7664450000E-01   8.0650080000E-01
  9.4578710000E-01   3.2335550000E-01   1.9349920000E-01
  3.0732270000E-01   7.8533210000E-01   5.6557830000E-01
  6.9267730000E-01   2.1466780000E-01   4.3442170000E-01
  2.5873870000E-01   6.0753560000E-01   6.2442620000E-01
  7.4126130000E-01   3.9246440000E-01   3.7557380000E-01
  8.1295170000E-01   5.7507600000E-01   5.7097880000E-01
  1.8704830000E-01   4.2492400000E-01   4.2902120000E-01
  9.5736210000E-01   6.2824260000E-01   4.3118570000E-01
  4.2637880000E-02   3.7175740000E-01   5.6881430000E-01
  6.5299960000E-01   7.6851720000E-01   4.5997190000E-01
  3.4700040000E-01   2.3148280000E-01   5.4002810000E-01
  9.4408740000E-01   8.8173520000E-01   4.6435800000E-01
  5.5912560000E-02   1.1826480000E-01   5.3564200000E-01
  7.3811310000E-01   9.5330190000E-01   6.4204750000E-01
  2.6188690000E-01   4.6698070000E-02   3.5795250000E-01
  6.8087590000E-01   7.7555940000E-01   7.0115800000E-01
  3.1912410000E-01   2.2444060000E-01   2.9884200000E-01
  2.5858250000E-01   1.8816100000E-01   7.4437320000E-01
  7.4141750000E-01   8.1183900000E-01   2.5562680000E-01
  5.1139820000E-01   3.6465670000E-01   9.8906520000E-01
  4.8860180000E-01   6.3534330000E-01   1.0934850000E-02
  2.5174890000E-01   3.9254730000E-01   8.9546850000E-01
  7.4825110000E-01   6.0745260000E-01   1.0453150000E-01
  4.7803810000E-01   4.3778660000E-01   6.9692550000E-01
  5.2196190000E-01   5.6221340000E-01   3.0307450000E-01
  6.1658920000E-01   5.6013550000E-01   8.2689160000E-01
  3.8341080000E-01   4.3986450000E-01   1.7310840000E-01
  9.2406780000E-01   4.5803660000E-01   7.3322050000E-01
  7.5932220000E-02   5.4196340000E-01   2.6677950000E-01
  8.9937430000E-01   4.0624200000E-01   8.9692620000E-01
  1.0062570000E-01   5.9375800000E-01   1.0307380000E-01
  9.0480070000E-01   1.9456310000E-01   7.5525200000E-01
  9.5199340000E-02   8.0543690000E-01   2.4474800000E-01
  6.5516080000E-01   2.2023420000E-01   6.5273040000E-01
  3.4483920000E-01   7.7976580000E-01   3.4726960000E-01
  6.6631110000E-01   1.4451850000E-01   9.4439230000E-01
  3.3368890000E-01   8.5548150000E-01   5.5607660000E-02
  5.3152540000E-01   2.4726540000E-02   8.1285380000E-01
  4.6847460000E-01   9.7527350000E-01   1.8714620000E-01
;
_tcod_database_code              20001986
_tcod_initial_cell_param_db_code 2217508
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/2217508.cif
_tcod_initial_coordinate_db_code 2217508
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/2217508.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    4.1446
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         2.845899
_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 1.6538850000E-01 9.1355300000E-02 9.2444500000E-01
C2 8.3461150000E-01 9.0864470000E-01 7.5554980000E-02
C3 3.3553610000E-02 9.5345680000E-01 8.7463880000E-01
C4 9.6644640000E-01 4.6543240000E-02 1.2536120000E-01
C5 8.7281640000E-01 8.6649940000E-01 9.5152730000E-01
C6 1.2718360000E-01 1.3350070000E-01 4.8472670000E-02
C7 5.4900310000E-02 8.9454630000E-01 7.4051600000E-01
C8 9.4509970000E-01 1.0545370000E-01 2.5948400000E-01
C9 1.6471930000E-01 7.6117050000E-01 7.5158430000E-01
C10 8.3528070000E-01 2.3882950000E-01 2.4841570000E-01
C11 1.8234060000E-01 7.0207780000E-01 6.1495880000E-01
C12 8.1765940000E-01 2.9792220000E-01 3.8504120000E-01
C13 9.3766930000E-01 6.6493530000E-01 5.2881290000E-01
C14 6.2330660000E-02 3.3506470000E-01 4.7118710000E-01
C15 8.2985530000E-01 7.9711490000E-01 5.1760010000E-01
C16 1.7014470000E-01 2.0288510000E-01 4.8239990000E-01
C17 8.0981580000E-01 8.5676300000E-01 6.5285670000E-01
C18 1.9018420000E-01 1.4323700000E-01 3.4714330000E-01
C19 3.4311510000E-01 1.9158310000E-01 8.4601510000E-01
C20 6.5688490000E-01 8.0841690000E-01 1.5398490000E-01
C21 4.1186750000E-01 3.5285310000E-01 8.9012860000E-01
C22 5.8813250000E-01 6.4714690000E-01 1.0987140000E-01
C23 5.7370170000E-01 4.4573490000E-01 7.9695410000E-01
C24 4.2629830000E-01 5.5426500000E-01 2.0304590000E-01
C25 8.0334930000E-01 3.9283930000E-01 7.9677630000E-01
C26 1.9665070000E-01 6.0716070000E-01 2.0322370000E-01
C27 7.4217510000E-01 2.3221670000E-01 7.5455980000E-01
C28 2.5782490000E-01 7.6778330000E-01 2.4544020000E-01
C29 5.7458620000E-01 1.3851820000E-01 8.4405090000E-01
C30 4.2541380000E-01 8.6148180000E-01 1.5594910000E-01
H1 7.7373990000E-01 7.6068560000E-01 9.1262420000E-01
H2 2.2626010000E-01 2.3931440000E-01 8.7375800000E-02
H3 1.7584280000E-01 9.7730710000E-01 6.8936030000E-01
H4 8.2415720000E-01 2.2692910000E-02 3.1063970000E-01
H5 3.4239540000E-01 7.9155350000E-01 8.0906720000E-01
H6 6.5760460000E-01 2.0844650000E-01 1.9093280000E-01
H7 5.4212930000E-02 6.7664450000E-01 8.0650080000E-01
H8 9.4578710000E-01 3.2335550000E-01 1.9349920000E-01
H9 3.0732270000E-01 7.8533210000E-01 5.6557830000E-01
H10 6.9267730000E-01 2.1466780000E-01 4.3442170000E-01
H11 2.5873870000E-01 6.0753560000E-01 6.2442620000E-01
H12 7.4126130000E-01 3.9246440000E-01 3.7557380000E-01
H13 8.1295170000E-01 5.7507600000E-01 5.7097880000E-01
H14 1.8704830000E-01 4.2492400000E-01 4.2902120000E-01
H15 9.5736210000E-01 6.2824260000E-01 4.3118570000E-01
H16 4.2637880000E-02 3.7175740000E-01 5.6881430000E-01
H17 6.5299960000E-01 7.6851720000E-01 4.5997190000E-01
H18 3.4700040000E-01 2.3148280000E-01 5.4002810000E-01
H19 9.4408740000E-01 8.8173520000E-01 4.6435800000E-01
H20 5.5912560000E-02 1.1826480000E-01 5.3564200000E-01
H21 7.3811310000E-01 9.5330190000E-01 6.4204750000E-01
H22 2.6188690000E-01 4.6698070000E-02 3.5795250000E-01
H23 6.8087590000E-01 7.7555940000E-01 7.0115800000E-01
H24 3.1912410000E-01 2.2444060000E-01 2.9884200000E-01
H25 2.5858250000E-01 1.8816100000E-01 7.4437320000E-01
H26 7.4141750000E-01 8.1183900000E-01 2.5562680000E-01
H27 5.1139820000E-01 3.6465670000E-01 9.8906520000E-01
H28 4.8860180000E-01 6.3534330000E-01 1.0934850000E-02
H29 2.5174890000E-01 3.9254730000E-01 8.9546850000E-01
H30 7.4825110000E-01 6.0745260000E-01 1.0453150000E-01
H31 4.7803810000E-01 4.3778660000E-01 6.9692550000E-01
H32 5.2196190000E-01 5.6221340000E-01 3.0307450000E-01
H33 6.1658920000E-01 5.6013550000E-01 8.2689160000E-01
H34 3.8341080000E-01 4.3986450000E-01 1.7310840000E-01
H35 9.2406780000E-01 4.5803660000E-01 7.3322050000E-01
H36 7.5932220000E-02 5.4196340000E-01 2.6677950000E-01
H37 8.9937430000E-01 4.0624200000E-01 8.9692620000E-01
H38 1.0062570000E-01 5.9375800000E-01 1.0307380000E-01
H39 9.0480070000E-01 1.9456310000E-01 7.5525200000E-01
H40 9.5199340000E-02 8.0543690000E-01 2.4474800000E-01
H41 6.5516080000E-01 2.2023420000E-01 6.5273040000E-01
H42 3.4483920000E-01 7.7976580000E-01 3.4726960000E-01
H43 6.6631110000E-01 1.4451850000E-01 9.4439230000E-01
H44 3.3368890000E-01 8.5548150000E-01 5.5607660000E-02
H45 5.3152540000E-01 2.4726540000E-02 8.1285380000E-01
H46 4.6847460000E-01 9.7527350000E-01 1.8714620000E-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
