From: Bob Hanson <[EMAIL PROTECTED]> > > Quick fix: > > change your designation > > _atom_site_label > > to > > _atom_site_type_symbol
I see how the fields didn't match before. At your suggestion, I modified as (below). With 'spacefill IONIC', the ionic radius for calcium seems right but carbon and oxygen are still wrong (oxygen should be bigger than calcium)...and as before. Ideas, or pointer to correctly rendering cif file? data_global _cell_length_a 4.988 _cell_length_b 4.988 _cell_length_c 17.061 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 367.611 _symmetry_space_group_name_H-M 'R -3 c' loop_ _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca 0.00000 0.00000 0.00000 C 0.00000 0.00000 0.25000 O 0.25670 0.00000 0.25000 loop_ _atom_type_symbol _atom_type_oxidation_number Ca 2 C 4 O -2 > I'm using the 10.9.69 pre-release and am getting anomalous results > with"spacefill ionic". > > With an (abbreviated-for-clarity) file like this for calcite: > > data_global > _cell_length_a 4.988 > _cell_length_b 4.988 > _cell_length_c 17.061 > _cell_angle_alpha 90 > _cell_angle_beta 90 > _cell_angle_gamma 120 > _cell_volume 367.611 > _symmetry_space_group_name_H-M 'R -3 c' > loop_ > _atom_site_label > _atom_site_fract_x > _atom_site_fract_y > _atom_site_fract_z > Ca 0.00000 0.00000 0.00000 > C 0.00000 0.00000 0.25000 > O 0.25670 0.00000 0.25000 > loop_ > _atom_type_symbol > _atom_type_oxidation_number > Ca 2 > C 4 > O -2 > > >From the Jmol code, ionic radii should be: > C+4: 160 > O-2: 1320 > Ca+2: 990 > but with 'spacefill ionic' command, oxygen is smaller than calcium. > Ideas? > --Phillip Barak > > -------------------------------------------------------------------- > ----- > Take Surveys. Earn Cash. Influence the Future of IT > Join SourceForge.net's Techsay panel and you'll get the chance to > share your > opinions on IT & business topics through brief surveys -- and earn > cashhttp://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV > _______________________________________________ > Jmol-users mailing list > Jmol-users@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/jmol-users > ------------------------------------------------------------------------- Take Surveys. Earn Cash. Influence the Future of IT Join SourceForge.net's Techsay panel and you'll get the chance to share your opinions on IT & business topics through brief surveys -- and earn cash http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
