#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001957.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_20001957
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 H24 O2'
_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                99.1071259163309
_cell_angle_beta                 96.869725722866
_cell_angle_gamma                110.24849500748
_cell_formula_units_Z            1
_cell_length_a                   6.23454623761968
_cell_length_b                   7.20592864574059
_cell_length_c                   8.93625689485033
_cell_volume                     365.259
_journal_article_reference       014106
_cod_data_source_file            'data_0152.poscar.cif'
_tcod_computation_log_file
;cod-1518390       6.4142561E+00 2.1972000E+00 3.2574000E+00 3.3028700E-01 3.5876870E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  6.2332340000E+00   4.5949430000E-02   1.1937060000E-01
 -2.5389890000E+00   6.7384910000E+00  -2.6773410000E-01
 -1.2237420000E+00  -1.6279360000E+00   8.7010900000E+00
C   H   O  
 20  24   2
Direct
  2.4973580000E-01   7.8363580000E-01   6.7505480000E-01
  7.5026420000E-01   2.1636420000E-01   3.2494520000E-01
  1.5544590000E-01   7.0388520000E-01   8.0563850000E-01
  8.4455410000E-01   2.9611480000E-01   1.9436150000E-01
  9.2085700000E-01   6.3580150000E-01   7.7164010000E-01
  7.9142990000E-02   3.6419850000E-01   2.2835990000E-01
  8.2944760000E-01   6.5574040000E-01   6.1401260000E-01
  1.7055240000E-01   3.4425960000E-01   3.8598740000E-01
  4.9462270000E-02   7.5190060000E-01   5.5252560000E-01
  9.5053770000E-01   2.4809940000E-01   4.4747440000E-01
  7.9833010000E-02   8.0972020000E-01   4.1684890000E-01
  9.2016700000E-01   1.9027980000E-01   5.8315110000E-01
  9.0246250000E-01   7.9656500000E-01   2.8929870000E-01
  9.7537490000E-02   2.0343500000E-01   7.1070130000E-01
  9.7000260000E-01   8.6785380000E-01   1.6439940000E-01
  2.9997430000E-02   1.3214620000E-01   8.3560060000E-01
  6.4771460000E-01   7.0903240000E-01   2.9904630000E-01
  3.5228540000E-01   2.9096760000E-01   7.0095370000E-01
  3.0775820000E-01   7.0545260000E-01   9.4848330000E-01
  6.9224180000E-01   2.9454740000E-01   5.1516740000E-02
  8.0609610000E-01   5.7487980000E-01   8.4836010000E-01
  1.9390390000E-01   4.2512020000E-01   1.5163990000E-01
  7.2262010000E-01   7.4820940000E-01   6.2214900000E-01
  2.7737990000E-01   2.5179060000E-01   3.7785100000E-01
  7.1651830000E-01   5.0717380000E-01   5.4310070000E-01
  2.8348170000E-01   4.9282620000E-01   4.5689930000E-01
  2.5917640000E-01   8.7830020000E-01   4.0195650000E-01
  7.4082360000E-01   1.2169980000E-01   5.9804350000E-01
  8.4397210000E-01   8.6246780000E-01   6.7224660000E-02
  1.5602790000E-01   1.3753220000E-01   9.3277530000E-01
  1.5270770000E-01   9.3804500000E-01   1.5955530000E-01
  8.4729230000E-01   6.1955010000E-02   8.4044470000E-01
  5.9652540000E-01   5.5298960000E-01   3.1419050000E-01
  4.0347460000E-01   4.4701040000E-01   6.8580950000E-01
  5.4023930000E-01   7.1135020000E-01   1.9471070000E-01
  4.5976070000E-01   2.8864980000E-01   8.0528930000E-01
  6.0875380000E-01   7.9635340000E-01   3.9653760000E-01
  3.9124620000E-01   2.0364660000E-01   6.0346240000E-01
  4.1145180000E-01   6.1308510000E-01   9.2209080000E-01
  5.8854820000E-01   3.8691490000E-01   7.7909230000E-02
  2.0396170000E-01   6.4784190000E-01   3.2696700000E-02
  7.9603830000E-01   3.5215810000E-01   9.6730330000E-01
  4.3113670000E-01   8.5861070000E-01   2.3837740000E-03
  5.6886330000E-01   1.4138930000E-01   9.9761620000E-01
  4.6191230000E-01   8.6664730000E-01   6.7300530000E-01
  5.3808770000E-01   1.3335270000E-01   3.2699470000E-01
;
_tcod_database_code              20001957
_tcod_initial_cell_param_db_code 1518390
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/1518390.cif
_tcod_initial_coordinate_db_code 1518390
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/1518390.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    2.1972
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.587687
_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 2.4973580000E-01 7.8363580000E-01 6.7505480000E-01
C2 7.5026420000E-01 2.1636420000E-01 3.2494520000E-01
C3 1.5544590000E-01 7.0388520000E-01 8.0563850000E-01
C4 8.4455410000E-01 2.9611480000E-01 1.9436150000E-01
C5 9.2085700000E-01 6.3580150000E-01 7.7164010000E-01
C6 7.9142990000E-02 3.6419850000E-01 2.2835990000E-01
C7 8.2944760000E-01 6.5574040000E-01 6.1401260000E-01
C8 1.7055240000E-01 3.4425960000E-01 3.8598740000E-01
C9 4.9462270000E-02 7.5190060000E-01 5.5252560000E-01
C10 9.5053770000E-01 2.4809940000E-01 4.4747440000E-01
C11 7.9833010000E-02 8.0972020000E-01 4.1684890000E-01
C12 9.2016700000E-01 1.9027980000E-01 5.8315110000E-01
C13 9.0246250000E-01 7.9656500000E-01 2.8929870000E-01
C14 9.7537490000E-02 2.0343500000E-01 7.1070130000E-01
C15 9.7000260000E-01 8.6785380000E-01 1.6439940000E-01
C16 2.9997430000E-02 1.3214620000E-01 8.3560060000E-01
C17 6.4771460000E-01 7.0903240000E-01 2.9904630000E-01
C18 3.5228540000E-01 2.9096760000E-01 7.0095370000E-01
C19 3.0775820000E-01 7.0545260000E-01 9.4848330000E-01
C20 6.9224180000E-01 2.9454740000E-01 5.1516740000E-02
H1 8.0609610000E-01 5.7487980000E-01 8.4836010000E-01
H2 1.9390390000E-01 4.2512020000E-01 1.5163990000E-01
H3 7.2262010000E-01 7.4820940000E-01 6.2214900000E-01
H4 2.7737990000E-01 2.5179060000E-01 3.7785100000E-01
H5 7.1651830000E-01 5.0717380000E-01 5.4310070000E-01
H6 2.8348170000E-01 4.9282620000E-01 4.5689930000E-01
H7 2.5917640000E-01 8.7830020000E-01 4.0195650000E-01
H8 7.4082360000E-01 1.2169980000E-01 5.9804350000E-01
H9 8.4397210000E-01 8.6246780000E-01 6.7224660000E-02
H10 1.5602790000E-01 1.3753220000E-01 9.3277530000E-01
H11 1.5270770000E-01 9.3804500000E-01 1.5955530000E-01
H12 8.4729230000E-01 6.1955010000E-02 8.4044470000E-01
H13 5.9652540000E-01 5.5298960000E-01 3.1419050000E-01
H14 4.0347460000E-01 4.4701040000E-01 6.8580950000E-01
H15 5.4023930000E-01 7.1135020000E-01 1.9471070000E-01
H16 4.5976070000E-01 2.8864980000E-01 8.0528930000E-01
H17 6.0875380000E-01 7.9635340000E-01 3.9653760000E-01
H18 3.9124620000E-01 2.0364660000E-01 6.0346240000E-01
H19 4.1145180000E-01 6.1308510000E-01 9.2209080000E-01
H20 5.8854820000E-01 3.8691490000E-01 7.7909230000E-02
H21 2.0396170000E-01 6.4784190000E-01 3.2696700000E-02
H22 7.9603830000E-01 3.5215810000E-01 9.6730330000E-01
H23 4.3113670000E-01 8.5861070000E-01 2.3837740000E-03
H24 5.6886330000E-01 1.4138930000E-01 9.9761620000E-01
O1 4.6191230000E-01 8.6664730000E-01 6.7300530000E-01
O2 5.3808770000E-01 1.3335270000E-01 3.2699470000E-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
