#------------------------------------------------------------------------------ #$Date: 2016-03-14 10:35:20 +0200 (Mon, 14 Mar 2016) $ #$Revision: 1561 $ #$URL: svn://localhost/tcod/cif/20/00/19/20001966.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_20001966 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 93.375941260587 _cell_angle_beta 102.007592728713 _cell_angle_gamma 80.4636298252966 _cell_formula_units_Z 1 _cell_length_a 10.9329077373806 _cell_length_b 6.50538009175723 _cell_length_c 4.32512018333569 _cell_volume 296.631 _journal_article_reference 014106 _cod_data_source_file 'data_0161.poscar.cif' _tcod_computation_log_file ;rr-op-8 6.8265730E+00 2.6618000E+00 3.3261300E+00 4.8219300E-01 3.8083230E+00 #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot 1.0 1.0908140000E+01 3.7997900000E-02 -7.3451310000E-01 1.0295540000E+00 6.4095950000E+00 -4.2080950000E-01 -6.1409720000E-01 1.2110830000E-01 4.2795890000E+00 C H O 18 16 2 Direct 7.4672500000E-01 3.0924090000E-01 2.1140170000E-02 2.4672620000E-01 8.0924620000E-01 5.2114620000E-01 9.7283300000E-01 3.6819690000E-01 2.1536140000E-01 4.7283720000E-01 8.6820060000E-01 7.1535910000E-01 9.8533510000E-01 6.8449680000E-01 9.0963460000E-01 4.8533820000E-01 1.8448820000E-01 4.0964060000E-01 5.1893110000E-02 7.8977370000E-01 7.4506500000E-01 5.5189950000E-01 2.8976220000E-01 2.4506290000E-01 3.8259290000E-02 4.8741710000E-01 3.6096490000E-02 5.3825990000E-01 9.8741680000E-01 5.3610440000E-01 1.7290890000E-01 6.9948770000E-01 6.9992340000E-01 6.7290980000E-01 1.9948370000E-01 1.9992700000E-01 8.3683890000E-01 4.4365600000E-01 2.4620070000E-01 3.3683610000E-01 9.4364790000E-01 7.4619070000E-01 1.6048130000E-01 3.9956640000E-01 9.9440850000E-01 6.6047460000E-01 8.9956630000E-01 4.9440950000E-01 2.2666480000E-01 5.0451450000E-01 8.3086960000E-01 7.2666130000E-01 4.5115070000E-03 3.3085810000E-01 2.0058730000E-01 2.4796150000E-01 9.1681020000E-02 7.0058950000E-01 7.4795100000E-01 5.9168170000E-01 8.0525320000E-01 6.0742060000E-01 1.9419430000E-01 3.0526110000E-01 1.0741980000E-01 6.9421690000E-01 8.0340720000E-01 1.9203900000E-01 8.9543340000E-01 3.0340890000E-01 6.9204220000E-01 3.9543020000E-01 6.8189240000E-01 4.1086960000E-01 8.4735530000E-01 1.8188940000E-01 9.1088810000E-01 3.4736270000E-01 8.3243160000E-01 4.2231330000E-01 4.9188650000E-01 3.3243510000E-01 9.2231050000E-01 9.9191110000E-01 1.0709520000E-02 9.4192730000E-01 6.4952290000E-01 5.1070960000E-01 4.4192670000E-01 1.4952620000E-01 8.9187910000E-01 7.5750250000E-01 9.3830770000E-01 3.9188000000E-01 2.5750130000E-01 4.3831740000E-01 3.2160740000E-01 4.3784910000E-01 8.0356150000E-01 8.2161020000E-01 9.3784150000E-01 3.0355560000E-01 2.6864210000E-02 1.9894200000E-01 3.3429130000E-01 5.2686190000E-01 6.9894080000E-01 8.3428590000E-01 ; _tcod_database_code 20001966 _dft_band_gap 2.6618 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 7.4672500000E-01 3.0924090000E-01 2.1140170000E-02 C2 2.4672620000E-01 8.0924620000E-01 5.2114620000E-01 C3 9.7283300000E-01 3.6819690000E-01 2.1536140000E-01 C4 4.7283720000E-01 8.6820060000E-01 7.1535910000E-01 C5 9.8533510000E-01 6.8449680000E-01 9.0963460000E-01 C6 4.8533820000E-01 1.8448820000E-01 4.0964060000E-01 C7 5.1893110000E-02 7.8977370000E-01 7.4506500000E-01 C8 5.5189950000E-01 2.8976220000E-01 2.4506290000E-01 C9 3.8259290000E-02 4.8741710000E-01 3.6096490000E-02 C10 5.3825990000E-01 9.8741680000E-01 5.3610440000E-01 C11 1.7290890000E-01 6.9948770000E-01 6.9992340000E-01 C12 6.7290980000E-01 1.9948370000E-01 1.9992700000E-01 C13 8.3683890000E-01 4.4365600000E-01 2.4620070000E-01 C14 3.3683610000E-01 9.4364790000E-01 7.4619070000E-01 C15 1.6048130000E-01 3.9956640000E-01 9.9440850000E-01 C16 6.6047460000E-01 8.9956630000E-01 4.9440950000E-01 C17 2.2666480000E-01 5.0451450000E-01 8.3086960000E-01 C18 7.2666130000E-01 4.5115070000E-03 3.3085810000E-01 H1 2.0058730000E-01 2.4796150000E-01 9.1681020000E-02 H2 7.0058950000E-01 7.4795100000E-01 5.9168170000E-01 H3 8.0525320000E-01 6.0742060000E-01 1.9419430000E-01 H4 3.0526110000E-01 1.0741980000E-01 6.9421690000E-01 H5 8.0340720000E-01 1.9203900000E-01 8.9543340000E-01 H6 3.0340890000E-01 6.9204220000E-01 3.9543020000E-01 H7 6.8189240000E-01 4.1086960000E-01 8.4735530000E-01 H8 1.8188940000E-01 9.1088810000E-01 3.4736270000E-01 H9 8.3243160000E-01 4.2231330000E-01 4.9188650000E-01 H10 3.3243510000E-01 9.2231050000E-01 9.9191110000E-01 H11 1.0709520000E-02 9.4192730000E-01 6.4952290000E-01 H12 5.1070960000E-01 4.4192670000E-01 1.4952620000E-01 H13 8.9187910000E-01 7.5750250000E-01 9.3830770000E-01 H14 3.9188000000E-01 2.5750130000E-01 4.3831740000E-01 H15 3.2160740000E-01 4.3784910000E-01 8.0356150000E-01 H16 8.2161020000E-01 9.3784150000E-01 3.0355560000E-01 O1 2.6864210000E-02 1.9894200000E-01 3.3429130000E-01 O2 5.2686190000E-01 6.9894080000E-01 8.3428590000E-01