Section: New Results

A crystal creator app

Participants : Francois Rousse, Stephane Redon.

We developed a new SAMSON Element able to generate models of crystals. The user can either write its own unit cell or load it from a CIF file ("Crystallographic Information File"). Once written or imported, this unit cell can be replicated again in every direction to generate a whole crystal. As the important characteristics of crystals often comes from the defects, the replacements and the insertions, these repetitions of unit cells are not mere copies but are whole new unit cells generated again each time. Thus a crystal with enough unit cells shall have the right proportion of elements, with the right amount of defects, replacements and insertions, randomly disposed. In the document view, the unit cells are separated to ease the manipulation of the crystal. Last, it allows the user to cut the crystal on the planes given by Miller indexes.

Figure 5. A Macdonaldite crystal generated in SAMSON