Nanocrystalline¶
A 40 Å cubic strontium titanate supercell (~5130 atoms), large crystalline grains with amorphous boundaries.
Orientation refinement¶
FIRE relaxation¶
stage |
bond mean (Å) |
bond σ (Å) |
|---|---|---|
Voronoi |
1.959 |
0.048 |
after orient |
1.960 |
0.049 |
after cleanup |
1.922 |
0.112 |
after FIRE |
1.967 |
0.166 |
MACE-MP0 single point of the final structure: -7.517 eV/atom.
g₃ distribution — after FIRE¶
Bond length and angle distributions¶
