Le dimanche 29 juillet 2007 à 14:36 +0200, Daniel Leidert a écrit : > Hi, > > I completely forgot to forward this. This is from a private discussion > with Jonas Frantz, the author of gperiodic. I asked him, if he is > interested in using bodr as base for gperiodic. Here his answer > (full-quoted). > > -------- Weitergeleitete Nachricht -------- > > Von: Jonas Frantz <[EMAIL PROTECTED]> > > An: Daniel Leidert <[EMAIL PROTECTED]> > > Betreff: Re: gperiodic: Some issues and improvements > > Datum: Tue, 03 Jul 2007 08:56:05 +0300 > > > > Hi, > > > > it seems (judging from dicts/blueobelisk-dictionary.xml) that defining a > > crystal structure for an element is already defined. We would just need > > to add the crystal lattice constant (i.e. size of the unit cell, usually > > given in angstroms) and then rewrite the crystalsructure.xml to include > > the general crystalstructures. > > > > You have my permision to put this forward. > > > > Best regards, > > > > Jonas Frantz > > > > On Sun, 2007-07-01 at 18:45 +0200, Daniel Leidert wrote: > > > Am Samstag, den 30.06.2007, 12:26 +0300 schrieb Jonas Frantz: > > > > Hi, > > > > > > > > I'd love to use bodr, but unfortunately its lacking quite a number of > > > > data shown by gperiodic, however, since bodr probably contains more > > > > accurate and up-to-date data than gperiodic, I will implement a patching > > > > mechanism of gperiodics data from bodr. A second problem is that the > > > > crystalstructure data included in bodr doesnt really make any sense. > > > > > > > > In my opinion the crystal structure data should be implemented by having > > > > a field in elements.xml describing the type och structure (i.e. SC, FCC, > > > > HCP, BCC, diamond and so on) and a field describing the crystal lattice > > > > constant (i.e. the size of one unit cell in the crystal). > > > > crystalstructure.xml should then just describe the unit vectors of a > > > > certain structure in terms of the crystal lattice constant. This would > > > > make a much more consistent and useful dataset.
The space group correctly describes which type of structure it is. What is missing is the position of atoms, at least when they don't just occupy the trivial (0,0,0) position. Regads, Jean > > > > However, this is just mine point of view, a a phycisist. If you want to > > > > take bodr in this direction (it would certainly be a logical next step), > > > > I will certainly help you out. > > > > > > Thanks for your comments. Do I have your permission to forward your > > > comment to the bodr members (the open mailing list), so it can be > > > discussed? > > > > > > Regards, Daniel ------------------------------------------------------------------------- This SF.net email is sponsored by: Splunk Inc. Still grepping through log files to find problems? Stop. Now Search log events and configuration files using AJAX and a browser. Download your FREE copy of Splunk now >> http://get.splunk.com/ _______________________________________________ Blueobelisk-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
