#------------------------------------------------------------------------------ #$Date: 2016-03-14 10:35:20 +0200 (Mon, 14 Mar 2016) $ #$Revision: 1561 $ #$URL: svn://localhost/tcod/cif/20/00/19/20001965.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_20001965 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 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 60.4537621005666 _cell_angle_beta 95.7507837213891 _cell_angle_gamma 95.0207112727798 _cell_formula_units_Z 1 _cell_length_a 9.24145365859019 _cell_length_b 6.14355036429463 _cell_length_c 5.46740008729743 _cell_volume 268.427 _journal_article_reference 014106 _cod_data_source_file 'data_0160.poscar.cif' _tcod_computation_log_file ;rr-op-7 6.6476801E+00 3.0087000E+00 3.1966700E+00 2.6862600E-01 3.4652960E+00 #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot 1.0 9.1997770000E+00 5.7795400000E-01 6.5919500000E-01 -9.8251880000E-01 5.9944660000E+00 9.1882820000E-01 -1.0266960000E+00 1.8205000000E+00 5.0521420000E+00 C H O 16 16 2 Direct 8.3539350000E-01 7.0254000000E-03 9.8217100000E-01 3.3539330000E-01 7.0170840000E-03 9.8218210000E-01 9.2901390000E-01 5.6666890000E-01 7.4884890000E-01 4.2901360000E-01 5.6666000000E-01 7.4886480000E-01 3.5199440000E-02 7.5879210000E-01 6.7429010000E-01 5.3519760000E-01 7.5878440000E-01 6.7429580000E-01 9.0888320000E-01 3.8956090000E-01 3.1832910000E-02 4.0888490000E-01 3.8956130000E-01 3.1833290000E-02 1.2449540000E-01 7.8157050000E-01 8.8465890000E-01 6.2449590000E-01 7.8157230000E-01 8.8465160000E-01 7.9525020000E-01 1.7778710000E-01 9.7273290000E-02 2.9525140000E-01 1.7777880000E-01 9.7290790000E-02 8.3135800000E-04 4.1180200000E-01 2.3809340000E-01 5.0082960000E-01 4.1179000000E-01 2.3810820000E-01 1.0773570000E-01 6.0612940000E-01 1.6785510000E-01 6.0774300000E-01 6.0613700000E-01 1.6785650000E-01 9.9061020000E-01 2.7646520000E-01 4.5830480000E-01 4.9061470000E-01 2.7646940000E-01 4.5830710000E-01 6.8988730000E-01 2.5585410000E-01 9.9429170000E-01 1.8988920000E-01 2.5584220000E-01 9.9431370000E-01 3.6276950000E-01 8.2039620000E-01 1.4842230000E-01 8.6277170000E-01 8.2040360000E-01 1.4841500000E-01 9.2899070000E-01 8.8815660000E-02 8.5483780000E-01 4.2899290000E-01 8.8807830000E-02 8.5484980000E-01 7.8206490000E-01 7.1209000000E-02 3.2369160000E-01 2.8207120000E-01 7.1200480000E-02 3.2370580000E-01 4.9848370000E-02 8.9469890000E-01 4.5576240000E-01 5.4984560000E-01 8.9469230000E-01 4.5576160000E-01 8.6059820000E-01 5.5032370000E-01 5.8505210000E-01 3.6059350000E-01 5.5031500000E-01 5.8506020000E-01 1.7343490000E-01 6.1959450000E-01 3.3532870000E-01 6.7343660000E-01 6.1959740000E-01 3.3532240000E-01 2.2165560000E-01 9.8712150000E-01 7.8683600000E-01 7.2165320000E-01 9.8711590000E-01 7.8683040000E-01 ; _tcod_database_code 20001965 _dft_band_gap 3.0087 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 8.3539350000E-01 7.0254000000E-03 9.8217100000E-01 C2 3.3539330000E-01 7.0170840000E-03 9.8218210000E-01 C3 9.2901390000E-01 5.6666890000E-01 7.4884890000E-01 C4 4.2901360000E-01 5.6666000000E-01 7.4886480000E-01 C5 3.5199440000E-02 7.5879210000E-01 6.7429010000E-01 C6 5.3519760000E-01 7.5878440000E-01 6.7429580000E-01 C7 9.0888320000E-01 3.8956090000E-01 3.1832910000E-02 C8 4.0888490000E-01 3.8956130000E-01 3.1833290000E-02 C9 1.2449540000E-01 7.8157050000E-01 8.8465890000E-01 C10 6.2449590000E-01 7.8157230000E-01 8.8465160000E-01 C11 7.9525020000E-01 1.7778710000E-01 9.7273290000E-02 C12 2.9525140000E-01 1.7777880000E-01 9.7290790000E-02 C13 8.3135800000E-04 4.1180200000E-01 2.3809340000E-01 C14 5.0082960000E-01 4.1179000000E-01 2.3810820000E-01 C15 1.0773570000E-01 6.0612940000E-01 1.6785510000E-01 C16 6.0774300000E-01 6.0613700000E-01 1.6785650000E-01 H1 9.9061020000E-01 2.7646520000E-01 4.5830480000E-01 H2 4.9061470000E-01 2.7646940000E-01 4.5830710000E-01 H3 6.8988730000E-01 2.5585410000E-01 9.9429170000E-01 H4 1.8988920000E-01 2.5584220000E-01 9.9431370000E-01 H5 3.6276950000E-01 8.2039620000E-01 1.4842230000E-01 H6 8.6277170000E-01 8.2040360000E-01 1.4841500000E-01 H7 9.2899070000E-01 8.8815660000E-02 8.5483780000E-01 H8 4.2899290000E-01 8.8807830000E-02 8.5484980000E-01 H9 7.8206490000E-01 7.1209000000E-02 3.2369160000E-01 H10 2.8207120000E-01 7.1200480000E-02 3.2370580000E-01 H11 4.9848370000E-02 8.9469890000E-01 4.5576240000E-01 H12 5.4984560000E-01 8.9469230000E-01 4.5576160000E-01 H13 8.6059820000E-01 5.5032370000E-01 5.8505210000E-01 H14 3.6059350000E-01 5.5031500000E-01 5.8506020000E-01 H15 1.7343490000E-01 6.1959450000E-01 3.3532870000E-01 H16 6.7343660000E-01 6.1959740000E-01 3.3532240000E-01 O1 2.2165560000E-01 9.8712150000E-01 7.8683600000E-01 O2 7.2165320000E-01 9.8711590000E-01 7.8683040000E-01