Unusual oxidation state detection manual

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Unusual oxidation states (e.g., +2 for Al) can be the indication of a problem with the experiment or lead to large errors in computations (e.g., when an oxidation state requires electrons in the core of the pseudopotential to participate in bonding).

To tag the entries with less common oxidation states and warn the user about them, we performed statistics on all the unique entries in the ICSD. From this statistical analysis, we estimated the probability p(n|A) where n is an oxidation state and A is an element. For instance, we p(+2|Al) will be very low, as it is very rare to observe Al in a +2 state.

We decided to tag any entry with oxidation states according to the ICSD with a probability lower than 10%. Please note that this affect only compounds with assigned oxidation states in the ICSD.

Authors

  1. Geoffroy Hautier