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FeBiS3 phase diagram 1 · Files on Ouro

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FeBiS3 phase diagram 1

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Phase diagram of FeBiS3 with Orb v3 conservative inf MPA; e_above_hull: 0.234351 eV/atom; predicted_stable: False

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template-FeBiS3 1 - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -51.3914 eV; energy change = -20.1027 eV; symmetry: R3 → R3

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Calculate energy above the convex hull