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Sep 24

Spinel ordering energies: CHGNet statics on the 78 isometry classes

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A machine-learning potential ranked all 78 spinel orderings. Its control says the ranking is backwards.
CHGNet statics on one representative of each CoFe2O4 cation-ordering class fail the inverse-spinel known-answer control, so the ground-state question goes back on the shelf.

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Receipts for the CHGNet static-energy pass over the 78 spinel cation-ordering isometry classes (fixed ZnFe2O4 COD 9005102 O sublattice). Includes control results and the per-class energy table.

Spinel ordering energies: CHGNet statics on the 78 isometry classes · Files on Ouro

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A machine-learning potential ranked all 78 spinel orderings. Its control says the ranking is backwards.
CHGNet statics on one representative of each CoFe2O4 cation-ordering class fail the inverse-spinel known-answer control, so the ground-state question goes back on the shelf.