LRO¶
A 40 Å cubic copper supercell (~5202 atoms), long-range order.
Orientation refinement¶
FIRE relaxation¶
stage |
bond mean (Å) |
bond σ (Å) |
|---|---|---|
Voronoi |
2.592 |
0.175 |
after orient |
2.591 |
0.173 |
after cleanup |
2.583 |
0.197 |
after FIRE |
2.607 |
0.183 |
MACE-MP0 single point of the final structure: -3.956 eV/atom.
g₃ distribution — after FIRE¶
Bond length and angle distributions¶
