Yes. I think there is no ambiguity. But we have to be careful about that it's still arbitrary with respect to lattice translation. So for this, we employ some convention, e.g., translation part (t) of a symmetry operation is restricted 0 <= t < 1. The decoding of Hall symbol is not difficult. You can do it following http://cci.lbl.gov/sginfo/hall_symbols.html .
I still have not yet understood what you want to do. But there may be other ambiguities, or say conventions. For example, there are reverse and observe settings of hexagonal rhombohedral (hR), which gives 60 degrees difference along c-axis, but gives, I guess, the same set of symmetry operations for a space group type. So spg_refine_cell always returns primitive rhombohedral (pR). Togo On Wed, Feb 12, 2014 at 5:09 PM, Jure Varlec <jure.var...@ki.si> wrote: > On Wednesday 12 of February 2014 15:11:01 Atsushi Togo wrote: >> Yes, right. As you wrote, spg_refine_cell put the cell into "an >> appropriate state". There are several choices, but spgilb forces to >> choose one of them. >> A word "transformation" can be used to transform a setting (of axes, >> origin, or centring) to another. So I need to make it clear. > > OK. What I want to make clear: do we expect spglib and OpenBabel to have the > same "appropritate state" for the same Hall symbol, or is it OK for them to > have a different setting? In other words, does a Hall symbol specify the > setting completely, or is there some ambiguity left? > > Regards > Jure > > > ------------------------------------------------------------------------------ > Android apps run on BlackBerry 10 > Introducing the new BlackBerry 10.2.1 Runtime for Android apps. > Now with support for Jelly Bean, Bluetooth, Mapview and more. > Get your Android app in front of a whole new audience. Start now. > http://pubads.g.doubleclick.net/gampad/clk?id=124407151&iu=/4140/ostg.clktrk > _______________________________________________ > Avogadro-devel mailing list > Avogadro-devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/avogadro-devel -- Atsushi Togo http://atztogo.github.com/ atz.t...@gmail.com ------------------------------------------------------------------------------ Android apps run on BlackBerry 10 Introducing the new BlackBerry 10.2.1 Runtime for Android apps. Now with support for Jelly Bean, Bluetooth, Mapview and more. Get your Android app in front of a whole new audience. Start now. http://pubads.g.doubleclick.net/gampad/clk?id=124407151&iu=/4140/ostg.clktrk _______________________________________________ Avogadro-devel mailing list Avogadro-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-devel
