#------------------------------------------------------------------------------ #$Date: 2015-10-16 13:34:11 +0300 (Fri, 16 Oct 2015) $ #$Revision: 513 $ #$URL: svn://localhost/tcod/cif/20/00/04/20000419.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_20000419 loop_ _publ_author_name 'Vanpoucke, Danny E P' 'Jaeken, Jan W' 'De Baerdemacker, Stijn' 'Lejaeghere, Kurt' 'Van Speybroeck, Veronique' _publ_section_title ; Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles ; _journal_name_full 'Beilstein Journal of Nanotechnology' _journal_page_first 1738 _journal_paper_doi 10.3762/bjnano.5.184 _journal_volume 5 _journal_year 2014 _chemical_formula_sum 'C32 H16 O20 V4' _space_group_IT_number 1 _symmetry_Int_Tables_number 1 _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _cell_angle_alpha 90.00011 _cell_angle_beta 90.17879 _cell_angle_gamma 90.00002 _cell_formula_units_Z 1 _cell_length_a 16.40819 _cell_length_b 13.83627 _cell_length_c 6.84223 _cell_volume 1553.371 _pd_phase_name MIL_47(V)_LargePore_Ferromagnetic _cod_data_source_file 2190-4286-5-184-S1.cif _cod_data_source_block VESTA_phase_1 _cod_depositor_comments ; Manually setting "C32 H16 O20 V4" as summary chemical formula, using Z = 1, since both values are not given in original files. Andrius Merkys 2015-09-30 Converting values of _dft_bulk_modulus to GPa to match the requirement of cif_dft.dic v0.014. Andrius Merkys 2015-10-16 ; _dft_bulk_modulus 5.95 _dft_cell_energy_conv 0.00000001 _dft_BZ_integration_method Monkhorst-Pack _dft_kinetic_energy_cutoff_wavefunctions 500 _dft_pseudopotential_type PAW _dft_XC_functional_type GGA _tcod_database_code 20000419 _tcod_model DFT _tcod_software_package VASP loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol V1 1.0 0.749009 0.738727 0.218503 Biso 1.000000 V V2 1.0 0.749010 0.761231 0.718503 Biso 1.000000 V V3 1.0 0.249009 0.261230 0.218505 Biso 1.000000 V V4 1.0 0.249009 0.238728 0.718505 Biso 1.000000 V O1 1.0 0.661311 0.656679 0.330495 Biso 1.000000 O O2 1.0 0.161314 0.156676 0.830497 Biso 1.000000 O O3 1.0 0.838802 0.666154 0.667122 Biso 1.000000 O O4 1.0 0.338804 0.166157 0.167124 Biso 1.000000 O O5 1.0 0.163703 0.338814 0.662583 Biso 1.000000 O O6 1.0 0.663705 0.838817 0.162582 Biso 1.000000 O O7 1.0 0.331879 0.348165 0.336593 Biso 1.000000 O O8 1.0 0.831882 0.848161 0.836592 Biso 1.000000 O O9 1.0 0.338802 0.333803 0.667125 Biso 1.000000 O O10 1.0 0.838804 0.833800 0.167124 Biso 1.000000 O O11 1.0 0.161310 0.343278 0.330497 Biso 1.000000 O O12 1.0 0.661314 0.843283 0.830496 Biso 1.000000 O O13 1.0 0.831878 0.651791 0.336591 Biso 1.000000 O O14 1.0 0.331881 0.151796 0.836592 Biso 1.000000 O O15 1.0 0.663704 0.661144 0.662581 Biso 1.000000 O O16 1.0 0.163706 0.161140 0.162582 Biso 1.000000 O O17 1.0 0.748923 0.695474 0.992716 Biso 1.000000 O O18 1.0 0.248925 0.195474 0.492718 Biso 1.000000 O O19 1.0 0.248923 0.304484 0.992718 Biso 1.000000 O O20 1.0 0.748925 0.804484 0.492716 Biso 1.000000 O C1 1.0 0.526308 0.538440 0.326663 Biso 1.000000 C C2 1.0 0.026314 0.038431 0.826663 Biso 1.000000 C C3 1.0 0.971397 0.538312 0.681284 Biso 1.000000 C C4 1.0 0.471395 0.038308 0.181286 Biso 1.000000 C C5 1.0 0.036994 0.474578 0.680160 Biso 1.000000 C C6 1.0 0.536992 0.974575 0.180162 Biso 1.000000 C C7 1.0 0.460560 0.475312 0.327914 Biso 1.000000 C C8 1.0 0.960567 0.975304 0.827913 Biso 1.000000 C C9 1.0 0.471397 0.461648 0.681286 Biso 1.000000 C C10 1.0 0.971399 0.961645 0.181286 Biso 1.000000 C C11 1.0 0.026303 0.461509 0.326665 Biso 1.000000 C C12 1.0 0.526314 0.961527 0.826662 Biso 1.000000 C C13 1.0 0.960555 0.524637 0.327915 Biso 1.000000 C C14 1.0 0.460567 0.024654 0.827912 Biso 1.000000 C C15 1.0 0.536993 0.525381 0.680161 Biso 1.000000 C C16 1.0 0.036995 0.025378 0.180162 Biso 1.000000 C C17 1.0 0.564861 0.563909 0.502728 Biso 1.000000 C C18 1.0 0.635088 0.632069 0.498749 Biso 1.000000 C C19 1.0 0.064865 0.063904 0.002728 Biso 1.000000 C C20 1.0 0.135091 0.132065 0.998750 Biso 1.000000 C C21 1.0 0.932832 0.563594 0.505128 Biso 1.000000 C C22 1.0 0.862786 0.632042 0.503368 Biso 1.000000 C C23 1.0 0.432836 0.063601 0.005129 Biso 1.000000 C C24 1.0 0.362790 0.132046 0.003369 Biso 1.000000 C C25 1.0 0.064859 0.436045 0.502728 Biso 1.000000 C C26 1.0 0.135087 0.367888 0.498749 Biso 1.000000 C C27 1.0 0.564864 0.936052 0.002727 Biso 1.000000 C C28 1.0 0.635091 0.867892 0.998748 Biso 1.000000 C C29 1.0 0.432834 0.436360 0.505129 Biso 1.000000 C C30 1.0 0.362787 0.367914 0.503369 Biso 1.000000 C C31 1.0 0.932838 0.936355 0.005129 Biso 1.000000 C C32 1.0 0.862791 0.867910 0.003368 Biso 1.000000 C H1 1.0 0.548694 0.569279 0.190595 Biso 1.000000 H H2 1.0 0.048702 0.069269 0.690594 Biso 1.000000 H H3 1.0 0.949163 0.569501 0.817246 Biso 1.000000 H H4 1.0 0.449155 0.069488 0.317252 Biso 1.000000 H H5 1.0 0.067852 0.454124 0.815186 Biso 1.000000 H H6 1.0 0.567844 0.954112 0.315190 Biso 1.000000 H H7 1.0 0.429598 0.455177 0.192916 Biso 1.000000 H H8 1.0 0.929605 0.955167 0.692914 Biso 1.000000 H H9 1.0 0.449159 0.430463 0.817250 Biso 1.000000 H H10 1.0 0.949160 0.930462 0.317251 Biso 1.000000 H H11 1.0 0.048686 0.430666 0.190598 Biso 1.000000 H H12 1.0 0.548704 0.930691 0.690592 Biso 1.000000 H H13 1.0 0.929589 0.544767 0.192917 Biso 1.000000 H H14 1.0 0.429607 0.044793 0.692912 Biso 1.000000 H H15 1.0 0.567848 0.545840 0.815188 Biso 1.000000 H H16 1.0 0.067849 0.045839 0.315189 Biso 1.000000 H