A 40 Å cubic strontium titanate supercell (~5130 atoms), medium-range order.
Orientation refinement¶
FIRE relaxation¶
| stage | bond mean (Å) | bond σ (Å) |
|---|---|---|
| Voronoi | 1.963 | 0.069 |
| after orient | 1.961 | 0.057 |
| after cleanup | 1.930 | 0.157 |
| after FIRE | 1.965 | 0.183 |
MACE-MP0 single point of the final structure: -7.373 eV/atom.
g₃ distribution — after FIRE¶
Bond length and angle distributions¶
