A 40 Å cubic strontium titanate supercell (~5130 atoms), long-range order.
Orientation refinement¶
FIRE relaxation¶
| stage | bond mean (Å) | bond σ (Å) |
|---|---|---|
| Voronoi | 1.961 | 0.060 |
| after orient | 1.961 | 0.054 |
| after cleanup | 1.928 | 0.137 |
| after FIRE | 1.966 | 0.173 |
MACE-MP0 single point of the final structure: -7.467 eV/atom.
g₃ distribution — after FIRE¶
Bond length and angle distributions¶
