A 40 Å cubic strontium titanate supercell (~5130 atoms), melt (thermostatted spring-network sampling).
FIRE relaxation¶
| stage | bond mean (Å) | bond σ (Å) |
|---|---|---|
| Voronoi | 2.021 | 0.252 |
| after orient | 2.021 | 0.252 |
| after cleanup | 1.960 | 0.230 |
| after FIRE | 1.990 | 0.200 |
MACE-MP0 single point of the final structure: -6.968 eV/atom.
g₃ distribution — after FIRE¶
Bond length and angle distributions¶
