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multi-component systems produce two plots of bulks: AB and BA, in a non-deterministic manner #8

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stenczelt opened this issue Mar 16, 2021 · 0 comments
Open

multi-component systems produce two plots of bulks: AB and BA, in a non-deterministic manner #8

stenczelt opened this issue Mar 16, 2021 · 0 comments

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@stenczelt
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When I use analyze_bulks.py on a multicomponent system, I get two plots: one for AB and one for BA, splitting the mixed component structures of the same composition. The issue seems to be from the formula unit calculation, and that the order of a python set is non-deterministic.
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@stenczelt