#------------------------------------------------------------------------------ #$Date: 2015-10-02 11:25:16 +0300 (Fri, 02 Oct 2015) $ #$Revision: 308 $ #$URL: svn://localhost/tcod/cif/20/00/04/20000420.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_20000420 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 89.98019 _cell_angle_beta 90.07617 _cell_angle_gamma 89.99968 _cell_formula_units_Z 1 _cell_length_a 16.31061 _cell_length_b 13.91427 _cell_length_c 6.85121 _cell_volume 1554.882 _pd_phase_name MIL_47(V)_LargePore_Semi-Ferromagnetic _cod_data_source_file 2190-4286-5-184-S2.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 ; _dft_bulk_modulus 7170000 _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 20000420 _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 0.748928 0.738876 0.218421 Biso 1.000000 V V2 1.0 0.748928 0.761084 0.718414 Biso 1.000000 V V3 1.0 0.248911 0.260843 0.218636 Biso 1.000000 V V4 1.0 0.248912 0.239135 0.718714 Biso 1.000000 V O1 1.0 0.661912 0.656177 0.332160 Biso 1.000000 O O2 1.0 0.162706 0.156658 0.832516 Biso 1.000000 O O3 1.0 0.838069 0.665300 0.665970 Biso 1.000000 O O4 1.0 0.336700 0.164935 0.165587 Biso 1.000000 O O5 1.0 0.162896 0.336879 0.663853 Biso 1.000000 O O6 1.0 0.662196 0.837319 0.163611 Biso 1.000000 O O7 1.0 0.333449 0.344985 0.334734 Biso 1.000000 O O8 1.0 0.833422 0.846383 0.835050 Biso 1.000000 O O9 1.0 0.336669 0.334999 0.665596 Biso 1.000000 O O10 1.0 0.838063 0.834642 0.165846 Biso 1.000000 O O11 1.0 0.162666 0.343314 0.332513 Biso 1.000000 O O12 1.0 0.661906 0.843797 0.832023 Biso 1.000000 O O13 1.0 0.833404 0.653578 0.335193 Biso 1.000000 O O14 1.0 0.333405 0.154981 0.834739 Biso 1.000000 O O15 1.0 0.662179 0.662637 0.663738 Biso 1.000000 O O16 1.0 0.162853 0.163067 0.163849 Biso 1.000000 O O17 1.0 0.748872 0.695812 0.993067 Biso 1.000000 O O18 1.0 0.248817 0.195446 0.494234 Biso 1.000000 O O19 1.0 0.248820 0.304568 0.994102 Biso 1.000000 O O20 1.0 0.748875 0.804147 0.493003 Biso 1.000000 O C1 1.0 0.528686 0.534954 0.326454 Biso 1.000000 C C2 1.0 0.029195 0.035458 0.826527 Biso 1.000000 C C3 1.0 0.969485 0.535551 0.681435 Biso 1.000000 C C4 1.0 0.468325 0.035129 0.181245 Biso 1.000000 C C5 1.0 0.035015 0.471554 0.680961 Biso 1.000000 C C6 1.0 0.533864 0.971145 0.180704 Biso 1.000000 C C7 1.0 0.463036 0.471514 0.326956 Biso 1.000000 C C8 1.0 0.963520 0.972044 0.827078 Biso 1.000000 C C9 1.0 0.468247 0.464847 0.681363 Biso 1.000000 C C10 1.0 0.969408 0.964428 0.181301 Biso 1.000000 C C11 1.0 0.029102 0.464454 0.326651 Biso 1.000000 C C12 1.0 0.528613 0.964983 0.826318 Biso 1.000000 C C13 1.0 0.963427 0.527866 0.327245 Biso 1.000000 C C14 1.0 0.462959 0.028420 0.826862 Biso 1.000000 C C15 1.0 0.533786 0.528834 0.680861 Biso 1.000000 C C16 1.0 0.034934 0.028425 0.180868 Biso 1.000000 C C17 1.0 0.564432 0.564082 0.503334 Biso 1.000000 C C18 1.0 0.634605 0.632475 0.499965 Biso 1.000000 C C19 1.0 0.065259 0.064153 0.003377 Biso 1.000000 C C20 1.0 0.135231 0.132632 0.000119 Biso 1.000000 C C21 1.0 0.933289 0.563951 0.504551 Biso 1.000000 C C22 1.0 0.863197 0.632473 0.502238 Biso 1.000000 C C23 1.0 0.432480 0.064048 0.004263 Biso 1.000000 C C24 1.0 0.362602 0.132674 0.001873 Biso 1.000000 C C25 1.0 0.065255 0.435796 0.503465 Biso 1.000000 C C26 1.0 0.135233 0.367325 0.500087 Biso 1.000000 C C27 1.0 0.564436 0.935877 0.003166 Biso 1.000000 C C28 1.0 0.634609 0.867489 0.999810 Biso 1.000000 C C29 1.0 0.432482 0.435905 0.504350 Biso 1.000000 C C30 1.0 0.362605 0.367277 0.501842 Biso 1.000000 C C31 1.0 0.933296 0.935994 0.004381 Biso 1.000000 C C32 1.0 0.863203 0.867477 0.002082 Biso 1.000000 C H1 1.0 0.553284 0.563150 0.190301 Biso 1.000000 H H2 1.0 0.053483 0.064022 0.690371 Biso 1.000000 H H3 1.0 0.945341 0.564452 0.817478 Biso 1.000000 H H4 1.0 0.443960 0.063651 0.317395 Biso 1.000000 H H5 1.0 0.063925 0.448617 0.816636 Biso 1.000000 H H6 1.0 0.562571 0.947838 0.316364 Biso 1.000000 H H7 1.0 0.434359 0.448461 0.191198 Biso 1.000000 H H8 1.0 0.934517 0.949391 0.691430 Biso 1.000000 H H9 1.0 0.443824 0.436343 0.817509 Biso 1.000000 H H10 1.0 0.945194 0.935554 0.317340 Biso 1.000000 H H11 1.0 0.053326 0.435864 0.190492 Biso 1.000000 H H12 1.0 0.553151 0.936771 0.690157 Biso 1.000000 H H13 1.0 0.934357 0.550491 0.191627 Biso 1.000000 H H14 1.0 0.434223 0.051454 0.691127 Biso 1.000000 H H15 1.0 0.562431 0.552160 0.816549 Biso 1.000000 H H16 1.0 0.063776 0.051393 0.316570 Biso 1.000000 H