Hello,
I have a question about the function “get_decomp_and_phase_separation_energy.”
Is it acceptable if the atomic ratio differs before and after decomposition?
For example, in the decomposition of LiScVO₄, when compared to 5/42[V₂O₃] + 8/21[Li₃VO₄] + 1/7[VO₂] + 5/14[Sc₂O₃], the atomic ratio does not seem to match.
Another example is when Ni₃S₄ (mp-1050) and S (mp-96) are mixed in a 0.66:0.33 ratio, the function returns a reaction where NiS₂ (mp-1180046) and S (mp-96) are produced in a 0.6:0.4 ratio.
Before the reaction, the Ni:S ratio is 4:16, but after the reaction, it becomes approximately 1:12.6.
Could you explain why these discrepancies occur?
Best,