Definition of primitive cell


Just want to confirm that, the primitive cell structure in Materials Project is defined as Setyawan et al. (2010)? I can find in the documentation of phonon calculation that primitive cell is defined in this way, but i cannot confirm that primitive cells of all materials in MP are defined in this way. Thank you!

Hi @Sheng_Gong,

The primitive structure found on the materials detail page is generated using the get_primitive_structure method of the Structure class. The one used in phonon calculations should be the standard primitive obtained from the get_primitive_standard_structure method of the SpacegroupAnalayzer class. This indeed puts it into the standard defined in the paper by Setyawan and Curtarolo.

– Jason