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arXiv · 2608.28492

Wyckoff-Resolved Oxidation-State Atlas and Anion-Conditioned Priors for Materials Discovery

Boris Kiefer
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Abstract

We introduce a Wyckoff-resolved oxidation-state atlas and assignment utility for probabilityranked, charge-neutral assignment from compositions or Wyckoff grammars. The atlas is constructed from a May 2026 snapshot of 154,879 Materials Project-derived structures by staged exact-neutral enumeration over common and known nonzero oxidation states. The learned prior assigns 106,053 materials in composition mode and 114,403 in Wyckoff mode, compared with a broad MP all-integer possible species count of 108,642. A matched MP baseline requiring at least one charge-neutral assignment with exactly one nonzero integer oxidation state per element contains 89,374 materials; relative to this baseline, composition and Wyckoff modes increase coverage by 18.7% and 28.0%. Of the 14,665 materials recovered only in Wyckoff mode, 99.98% exhibit distinct formal oxidation states for the same element on different site tokens. The CSV/Python workflow provides a reproducible prior for structure decoration, generative crystal models, and symbolic Wyckoff-grammar workflows.

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Boris Kiefer. 2026-08-28. Wyckoff-Resolved Oxidation-State Atlas and Anion-Conditioned Priors for Materials Discovery. https://arxiv.org/abs/2608.28492

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