LRO¶
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¶
