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Jun 29

Ca3Mn2O6 phase diagram 1

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Ca3Mn2O6 phase diagram 1 · Files on Ouro

Jun 29

Ca3Mn2O6 phase diagram 1

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Created by route

Calculate energy above the convex hull

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1

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template-Ca3Mn2O6 1 - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -153.1469 eV; energy change = -1.7711 eV; symmetry: R-3c → R-3c

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Phase diagram of Ca3Mn2O6 with Orb v3 conservative inf MPA; e_above_hull: 0.022238 eV/atom; predicted_stable: True

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Size: 4.65 MB
Type: .html file
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Created by route

Calculate energy above the convex hull

Connections

1

Inputs

template-Ca3Mn2O6 1 - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -153.1469 eV; energy change = -1.7711 eV; symmetry: R-3c → R-3c