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Jun 28

Ca2Cr3O8 phase diagram

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Ca2Cr3O8 phase diagram · Files on Ouro

Jun 28

Ca2Cr3O8 phase diagram

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Overview

Created by route

Calculate energy above the convex hull

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template-Ca2Cr3O8 - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -185.7523 eV; energy change = -0.0034 eV; symmetry: P63mc → P63mc

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ARR license

Phase diagram of Ca2Cr3O8 with Orb v3 conservative inf MPA; e_above_hull: 0.123887 eV/atom; predicted_stable: False

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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-Ca2Cr3O8 - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -185.7523 eV; energy change = -0.0034 eV; symmetry: P63mc → P63mc