#------------------------------------------------------------------------------ #$Date: 2016-03-14 11:12:55 +0200 (Mon, 14 Mar 2016) $ #$Revision: 1563 $ #$URL: svn://localhost/tcod/cif/20/00/19/20001967.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_20001967 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 'C18 H16 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 87.1429519175635 _cell_angle_beta 108.072159466267 _cell_angle_gamma 58.8654911436442 _cell_formula_units_Z 1 _cell_length_a 9.23356243679172 _cell_length_b 7.38436291823479 _cell_length_c 5.66904184926315 _cell_volume 303.857 _journal_article_reference 014106 _cod_data_source_file 'data_0162.poscar.cif' _tcod_computation_log_file ;rr-op-9 6.8226008E+00 2.5794000E+00 3.1046800E+00 5.3478600E-01 3.6394660E+00 #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot 1.0 9.2028660000E+00 6.5701570000E-01 -3.6641920000E-01 3.3531690000E+00 6.5759380000E+00 -2.0521400000E-01 -1.6494720000E+00 1.3225470000E+00 5.2600520000E+00 C H O 18 16 2 Direct 9.0671880000E-01 1.5548470000E-01 2.0425550000E-02 4.0672340000E-01 6.5548300000E-01 2.0446230000E-02 7.9564940000E-01 5.6498290000E-01 9.1436620000E-01 2.9565360000E-01 6.4975340000E-02 9.1438730000E-01 9.7503330000E-01 6.5038990000E-01 7.2163930000E-01 4.7502710000E-01 1.5038910000E-01 7.2164140000E-01 1.1818780000E-01 6.7666730000E-01 7.4506360000E-01 6.1817780000E-01 1.7666830000E-01 7.4505620000E-01 9.5631240000E-01 5.8473260000E-01 9.3976870000E-01 4.5630990000E-01 8.4729380000E-02 9.3977280000E-01 2.4869240000E-01 6.3048800000E-01 9.8683860000E-01 7.4868940000E-01 1.3049080000E-01 9.8682680000E-01 8.6140580000E-01 3.6301180000E-01 1.1050440000E-01 3.6140810000E-01 8.6301030000E-01 1.1052410000E-01 8.5968490000E-02 5.4159960000E-01 1.8212180000E-01 5.8596920000E-01 4.1594960000E-02 1.8212610000E-01 2.2976850000E-01 5.6451840000E-01 2.0482920000E-01 7.2977130000E-01 6.4515690000E-02 2.0482830000E-01 7.5669310000E-02 4.8722890000E-01 3.5315840000E-01 5.7567500000E-01 9.8722690000E-01 3.5316010000E-01 3.3198800000E-02 1.6906340000E-02 1.7005780000E-01 5.3320640000E-01 5.1689700000E-01 1.7008380000E-01 7.3316900000E-01 5.5902790000E-01 7.1855720000E-01 2.3316490000E-01 5.9021750000E-02 7.1857510000E-01 9.2607260000E-01 1.6503540000E-01 8.4040610000E-01 4.2608490000E-01 6.6503060000E-01 8.4042930000E-01 6.9222470000E-01 7.0881880000E-01 9.5295790000E-01 1.9222660000E-01 2.0881580000E-01 9.5297830000E-01 1.3022390000E-01 7.3016880000E-01 5.7477460000E-01 6.3021140000E-01 2.3017210000E-01 5.7476420000E-01 8.7864550000E-01 6.7787170000E-01 5.3391120000E-01 3.7863510000E-01 1.7787320000E-01 5.3391240000E-01 3.2872560000E-01 5.3155160000E-01 3.9289930000E-01 8.2872840000E-01 3.1549750000E-02 3.9288960000E-01 8.7559770000E-01 3.6603640000E-01 3.3433040000E-01 3.7559340000E-01 8.6603510000E-01 3.3434780000E-01 ; _tcod_database_code 20001967 _dft_band_gap 2.5794 _dft_dielectric_constant 3.639466 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 9.0671880000E-01 1.5548470000E-01 2.0425550000E-02 C2 4.0672340000E-01 6.5548300000E-01 2.0446230000E-02 C3 7.9564940000E-01 5.6498290000E-01 9.1436620000E-01 C4 2.9565360000E-01 6.4975340000E-02 9.1438730000E-01 C5 9.7503330000E-01 6.5038990000E-01 7.2163930000E-01 C6 4.7502710000E-01 1.5038910000E-01 7.2164140000E-01 C7 1.1818780000E-01 6.7666730000E-01 7.4506360000E-01 C8 6.1817780000E-01 1.7666830000E-01 7.4505620000E-01 C9 9.5631240000E-01 5.8473260000E-01 9.3976870000E-01 C10 4.5630990000E-01 8.4729380000E-02 9.3977280000E-01 C11 2.4869240000E-01 6.3048800000E-01 9.8683860000E-01 C12 7.4868940000E-01 1.3049080000E-01 9.8682680000E-01 C13 8.6140580000E-01 3.6301180000E-01 1.1050440000E-01 C14 3.6140810000E-01 8.6301030000E-01 1.1052410000E-01 C15 8.5968490000E-02 5.4159960000E-01 1.8212180000E-01 C16 5.8596920000E-01 4.1594960000E-02 1.8212610000E-01 C17 2.2976850000E-01 5.6451840000E-01 2.0482920000E-01 C18 7.2977130000E-01 6.4515690000E-02 2.0482830000E-01 H1 7.5669310000E-02 4.8722890000E-01 3.5315840000E-01 H2 5.7567500000E-01 9.8722690000E-01 3.5316010000E-01 H3 3.3198800000E-02 1.6906340000E-02 1.7005780000E-01 H4 5.3320640000E-01 5.1689700000E-01 1.7008380000E-01 H5 7.3316900000E-01 5.5902790000E-01 7.1855720000E-01 H6 2.3316490000E-01 5.9021750000E-02 7.1857510000E-01 H7 9.2607260000E-01 1.6503540000E-01 8.4040610000E-01 H8 4.2608490000E-01 6.6503060000E-01 8.4042930000E-01 H9 6.9222470000E-01 7.0881880000E-01 9.5295790000E-01 H10 1.9222660000E-01 2.0881580000E-01 9.5297830000E-01 H11 1.3022390000E-01 7.3016880000E-01 5.7477460000E-01 H12 6.3021140000E-01 2.3017210000E-01 5.7476420000E-01 H13 8.7864550000E-01 6.7787170000E-01 5.3391120000E-01 H14 3.7863510000E-01 1.7787320000E-01 5.3391240000E-01 H15 3.2872560000E-01 5.3155160000E-01 3.9289930000E-01 H16 8.2872840000E-01 3.1549750000E-02 3.9288960000E-01 O1 8.7559770000E-01 3.6603640000E-01 3.3433040000E-01 O2 3.7559340000E-01 8.6603510000E-01 3.3434780000E-01