- #1
g_mogni
- 48
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Hello,
I was building some test crystal structures with VESTA software and I noticed when generating the POSCAR output files to be read by VASP that for a simple monoatomic basis such as in elemental silicon crystals some distinct space groups produce the same exact POSCAR files (i.e. same primitive vectors and basis atom positions in the unit cell). My question therefore is: is it possible for a simple monoatomic crystal structure such as those of the pure elements to belong to several degenerate (i.e. indistinguishable) space groups (for example space groups 210 and 227)? In this case how can we tell the difference and know for example that at ambient conditions crystalline silicon exists in space group 227 and not 210 given that they appear to have the same structure?
Thanks and sorry if this is a silly question,
Gabriele
I was building some test crystal structures with VESTA software and I noticed when generating the POSCAR output files to be read by VASP that for a simple monoatomic basis such as in elemental silicon crystals some distinct space groups produce the same exact POSCAR files (i.e. same primitive vectors and basis atom positions in the unit cell). My question therefore is: is it possible for a simple monoatomic crystal structure such as those of the pure elements to belong to several degenerate (i.e. indistinguishable) space groups (for example space groups 210 and 227)? In this case how can we tell the difference and know for example that at ambient conditions crystalline silicon exists in space group 227 and not 210 given that they appear to have the same structure?
Thanks and sorry if this is a silly question,
Gabriele