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most citedUranium at High Pressure from First Principles

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cond-mat.mtrl-sci2026

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

Boris Kiefer

We introduce a Wyckoff-resolved oxidation-state atlas and assignment utility for probabilityranked, charge-neutral assignment from compositions or Wyckoff grammars. The atlas is co…