Hello,
I naively defined my BCC lattice with interstitial sites as: [‘Nb’, ‘Ti’, ‘Zr’] (sublattice A), [‘O’, ‘X’] (sublattice B) . Now, I’m trying to understand my ECIs and it’s a bit difficult. If I understand this correctly, a multi-component vector value of 0 for sublattice B indicates the site is a vacancy. If so, my ECIs are parameterized for metal-vacant site interactions when it would be much easier to understand if it was metal-oxygen site interactions. Is there a way to convert the cluster expansion? My MC simulations are already done so refitting isn’t an option.
index | order | radius | multiplicity | orbit_index | multi_component_vector | sublattices | parameter | ECI
--------------------------------------------------------------------------------------------------------------------
0 | 0 | 0.0000 | 1 | -1 | . | . | -0.782 | -0.782
1 | 1 | 0.0000 | 1 | 0 | [0] | A | 0.117 | 0.117
2 | 1 | 0.0000 | 1 | 0 | [1] | A | 0.243 | 0.243
3 | 1 | 0.0000 | 3 | 1 | [0] | B | -0.127 | -0.0423
4 | 2 | 0.8493 | 6 | 2 | [0, 0] | A-B | 0.0353 | 0.00589
5 | 2 | 0.8493 | 6 | 2 | [1, 0] | A-B | 0.0262 | 0.00436
...
Best,
-Mike