MRO¶
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¶
