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Jun 28

Cr4InCuS8 phase diagram

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Jun 28

Cr4InCuS8 phase diagram

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Overview

Created by route

Calculate energy above the convex hull

Attribution

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1

Inputs

template-Cr4InCuS8 - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -86.5298 eV; energy change = -0.0021 eV; symmetry: R3m → R3m

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ARR license

Phase diagram of Cr4InCuS8 with Orb v3 conservative inf MPA; e_above_hull: 0.050136 eV/atom; predicted_stable: False

Cr4InCuS8 phase diagram · Files on Ouro

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Created by route

Calculate energy above the convex hull

Connections

1

Inputs

template-Cr4InCuS8 - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -86.5298 eV; energy change = -0.0021 eV; symmetry: R3m → R3m