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Aug 19

GGen exploration summary for Co-Fe-N 1

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GGen exploration results for Co-Fe-N 1
GGen ran 1,000 trials across 100 Co-Fe-N stoichiometries in 21.2 min, keeping 800 relaxed structures. 44 of them landed within 150 meV/atom of the convex hull, 43 of which the database had not seen before. The leading generated candidate is Fe8N2 in Pmna (#53), which sits 8 meV/atom above the hull (new polymorph).

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Structured exploration summary, parameters, database stats, and stable phase metadata

GGen exploration summary for Co-Fe-N 1 · Files on Ouro

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GGen exploration results for Co-Fe-N 1
GGen ran 1,000 trials across 100 Co-Fe-N stoichiometries in 21.2 min, keeping 800 relaxed structures. 44 of them landed within 150 meV/atom of the convex hull, 43 of which the database had not seen before. The leading generated candidate is Fe8N2 in Pmna (#53), which sits 8 meV/atom above the hull (new polymorph).