SRO¶
A 40 Å cubic strontium titanate supercell (~5130 atoms), short-range order.
Orientation refinement¶
FIRE relaxation¶
stage |
bond mean (Å) |
bond σ (Å) |
|---|---|---|
Voronoi |
1.966 |
0.083 |
after orient |
1.967 |
0.083 |
after cleanup |
1.945 |
0.196 |
after FIRE |
1.967 |
0.203 |
MACE-MP0 single point of the final structure: -7.143 eV/atom.
g₃ distribution — after FIRE¶
Bond length and angle distributions¶
