#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001935.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_20001935
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            'C16 H40 O8'
_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                90
_cell_angle_beta                 89.9999984657528
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.863108
_cell_length_b                   9.506537
_cell_length_c                   9.187575
_cell_volume                     424.754
_journal_article_reference       014106
_cod_data_source_file            'data_0130.poscar.cif'
_tcod_computation_log_file
;cod-7208661       5.6740536E+00 6.0252000E+00 2.6106300E+00 5.4683400E-01 3.1574640E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  4.8631080000E+00   0.0000000000E+00   6.5318250000E-08
  0.0000000000E+00   9.5065370000E+00   0.0000000000E+00
  1.2262000000E-07   0.0000000000E+00   9.1875750000E+00
C   H   O  
 16  40   8
Direct
  5.7980200000E-02   1.2077140000E-01   4.4427070000E-02
  4.4201980000E-01   8.7922860000E-01   5.4442710000E-01
  9.4201980000E-01   6.2077140000E-01   4.5557290000E-01
  5.5798020000E-01   3.7922860000E-01   9.5557290000E-01
  2.7063770000E-01   9.1139380000E-02   1.6255050000E-01
  2.2936230000E-01   9.0886060000E-01   6.6255050000E-01
  7.2936230000E-01   5.9113940000E-01   3.3744950000E-01
  7.7063770000E-01   4.0886060000E-01   8.3744950000E-01
  1.9825870000E-01   1.6244500000E-01   3.0861600000E-01
  3.0174140000E-01   8.3755500000E-01   8.0861590000E-01
  8.0174130000E-01   6.6244500000E-01   1.9138400000E-01
  6.9825860000E-01   3.3755500000E-01   6.9138410000E-01
  9.1923050000E-01   1.1940410000E-01   3.6786020000E-01
  5.8076950000E-01   8.8059590000E-01   8.6786020000E-01
  8.0769540000E-02   6.1940410000E-01   1.3213980000E-01
  4.1923050000E-01   3.8059590000E-01   6.3213980000E-01
  8.7288760000E-01   5.8247130000E-02   6.2640380000E-02
  6.2711240000E-01   9.4175290000E-01   5.6264040000E-01
  1.2711240000E-01   5.5824710000E-01   4.3735960000E-01
  3.7288760000E-01   4.4175290000E-01   9.3735960000E-01
  4.7169850000E-01   1.3004310000E-01   1.2826650000E-01
  2.8301510000E-02   8.6995690000E-01   6.2826650000E-01
  5.2830150000E-01   6.3004310000E-01   3.7173350000E-01
  9.7169850000E-01   3.6995690000E-01   8.7173350000E-01
  3.5790830000E-01   1.3856000000E-01   3.8864820000E-01
  1.4209170000E-01   8.6143990000E-01   8.8864810000E-01
  6.4209170000E-01   6.3856000000E-01   1.1135180000E-01
  8.5790830000E-01   3.6143990000E-01   6.1135190000E-01
  8.7924820000E-01   1.7141110000E-01   4.7104650000E-01
  6.2075180000E-01   8.2858890000E-01   9.7104640000E-01
  1.2075180000E-01   6.7141110000E-01   2.8953520000E-02
  3.7924820000E-01   3.2858890000E-01   5.2895360000E-01
  9.0914640000E-01   6.0236880000E-03   3.8481980000E-01
  5.9085350000E-01   9.9397630000E-01   8.8481980000E-01
  9.0853580000E-02   5.0602370000E-01   1.1518020000E-01
  4.0914650000E-01   4.9397630000E-01   6.1518020000E-01
  7.5829140000E-01   1.4861140000E-01   2.9103830000E-01
  7.4170860000E-01   8.5138860000E-01   7.9103820000E-01
  2.4170860000E-01   6.4861140000E-01   2.0896170000E-01
  2.5829140000E-01   3.5138860000E-01   7.0896180000E-01
  1.2528880000E-01   8.9504680000E-01   1.9199520000E-01
  3.7471120000E-01   1.0495320000E-01   6.9199530000E-01
  8.7471120000E-01   3.9504680000E-01   3.0800480000E-01
  6.2528880000E-01   6.0495320000E-01   8.0800470000E-01
  3.7767400000E-01   3.5601210000E-01   2.9152330000E-01
  1.2232610000E-01   6.4398790000E-01   7.9152320000E-01
  6.2232600000E-01   8.5601210000E-01   2.0847670000E-01
  8.7767390000E-01   1.4398790000E-01   7.0847680000E-01
  1.3684500000E-01   9.5637130000E-02   9.3659310000E-01
  3.6315500000E-01   9.0436290000E-01   4.3659310000E-01
  8.6315500000E-01   5.9563710000E-01   5.6340690000E-01
  6.3684500000E-01   4.0436290000E-01   6.3406910000E-02
  1.7761490000E-03   2.3167700000E-01   4.6988760000E-02
  4.9822380000E-01   7.6832300000E-01   5.4698870000E-01
  9.9822390000E-01   7.3167700000E-01   4.5301120000E-01
  5.0177620000E-01   2.6832300000E-01   9.5301130000E-01
  3.0868780000E-01   9.3990540000E-01   1.8300450000E-01
  1.9131220000E-01   6.0094550000E-02   6.8300460000E-01
  6.9131220000E-01   4.3990540000E-01   3.1699550000E-01
  8.0868780000E-01   5.6009450000E-01   8.1699540000E-01
  1.9082770000E-01   3.1469220000E-01   2.8467010000E-01
  3.0917230000E-01   6.8530770000E-01   7.8467000000E-01
  8.0917230000E-01   8.1469220000E-01   2.1532990000E-01
  6.9082770000E-01   1.8530770000E-01   7.1533000000E-01
;
_tcod_database_code              20001935
_tcod_initial_cell_param_db_code 7208661
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/7208661.cif
_tcod_initial_coordinate_db_code 7208661
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/7208661.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    6.0252
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.157464
_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 5.7980200000E-02 1.2077140000E-01 4.4427070000E-02
C2 4.4201980000E-01 8.7922860000E-01 5.4442710000E-01
C3 9.4201980000E-01 6.2077140000E-01 4.5557290000E-01
C4 5.5798020000E-01 3.7922860000E-01 9.5557290000E-01
C5 2.7063770000E-01 9.1139380000E-02 1.6255050000E-01
C6 2.2936230000E-01 9.0886060000E-01 6.6255050000E-01
C7 7.2936230000E-01 5.9113940000E-01 3.3744950000E-01
C8 7.7063770000E-01 4.0886060000E-01 8.3744950000E-01
C9 1.9825870000E-01 1.6244500000E-01 3.0861600000E-01
C10 3.0174140000E-01 8.3755500000E-01 8.0861590000E-01
C11 8.0174130000E-01 6.6244500000E-01 1.9138400000E-01
C12 6.9825860000E-01 3.3755500000E-01 6.9138410000E-01
C13 9.1923050000E-01 1.1940410000E-01 3.6786020000E-01
C14 5.8076950000E-01 8.8059590000E-01 8.6786020000E-01
C15 8.0769540000E-02 6.1940410000E-01 1.3213980000E-01
C16 4.1923050000E-01 3.8059590000E-01 6.3213980000E-01
H1 8.7288760000E-01 5.8247130000E-02 6.2640380000E-02
H2 6.2711240000E-01 9.4175290000E-01 5.6264040000E-01
H3 1.2711240000E-01 5.5824710000E-01 4.3735960000E-01
H4 3.7288760000E-01 4.4175290000E-01 9.3735960000E-01
H5 4.7169850000E-01 1.3004310000E-01 1.2826650000E-01
H6 2.8301510000E-02 8.6995690000E-01 6.2826650000E-01
H7 5.2830150000E-01 6.3004310000E-01 3.7173350000E-01
H8 9.7169850000E-01 3.6995690000E-01 8.7173350000E-01
H9 3.5790830000E-01 1.3856000000E-01 3.8864820000E-01
H10 1.4209170000E-01 8.6143990000E-01 8.8864810000E-01
H11 6.4209170000E-01 6.3856000000E-01 1.1135180000E-01
H12 8.5790830000E-01 3.6143990000E-01 6.1135190000E-01
H13 8.7924820000E-01 1.7141110000E-01 4.7104650000E-01
H14 6.2075180000E-01 8.2858890000E-01 9.7104640000E-01
H15 1.2075180000E-01 6.7141110000E-01 2.8953520000E-02
H16 3.7924820000E-01 3.2858890000E-01 5.2895360000E-01
H17 9.0914640000E-01 6.0236880000E-03 3.8481980000E-01
H18 5.9085350000E-01 9.9397630000E-01 8.8481980000E-01
H19 9.0853580000E-02 5.0602370000E-01 1.1518020000E-01
H20 4.0914650000E-01 4.9397630000E-01 6.1518020000E-01
H21 7.5829140000E-01 1.4861140000E-01 2.9103830000E-01
H22 7.4170860000E-01 8.5138860000E-01 7.9103820000E-01
H23 2.4170860000E-01 6.4861140000E-01 2.0896170000E-01
H24 2.5829140000E-01 3.5138860000E-01 7.0896180000E-01
H25 1.2528880000E-01 8.9504680000E-01 1.9199520000E-01
H26 3.7471120000E-01 1.0495320000E-01 6.9199530000E-01
H27 8.7471120000E-01 3.9504680000E-01 3.0800480000E-01
H28 6.2528880000E-01 6.0495320000E-01 8.0800470000E-01
H29 3.7767400000E-01 3.5601210000E-01 2.9152330000E-01
H30 1.2232610000E-01 6.4398790000E-01 7.9152320000E-01
H31 6.2232600000E-01 8.5601210000E-01 2.0847670000E-01
H32 8.7767390000E-01 1.4398790000E-01 7.0847680000E-01
H33 1.3684500000E-01 9.5637130000E-02 9.3659310000E-01
H34 3.6315500000E-01 9.0436290000E-01 4.3659310000E-01
H35 8.6315500000E-01 5.9563710000E-01 5.6340690000E-01
H36 6.3684500000E-01 4.0436290000E-01 6.3406910000E-02
H37 1.7761490000E-03 2.3167700000E-01 4.6988760000E-02
H38 4.9822380000E-01 7.6832300000E-01 5.4698870000E-01
H39 9.9822390000E-01 7.3167700000E-01 4.5301120000E-01
H40 5.0177620000E-01 2.6832300000E-01 9.5301130000E-01
O1 3.0868780000E-01 9.3990540000E-01 1.8300450000E-01
O2 1.9131220000E-01 6.0094550000E-02 6.8300460000E-01
O3 6.9131220000E-01 4.3990540000E-01 3.1699550000E-01
O4 8.0868780000E-01 5.6009450000E-01 8.1699540000E-01
O5 1.9082770000E-01 3.1469220000E-01 2.8467010000E-01
O6 3.0917230000E-01 6.8530770000E-01 7.8467000000E-01
O7 8.0917230000E-01 8.1469220000E-01 2.1532990000E-01
O8 6.9082770000E-01 1.8530770000E-01 7.1533000000E-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
