Hi,
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