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Jun 28

Mn(NbS2)3 phase diagram

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Jun 28

Mn(NbS2)3 phase diagram

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Overview

Created by route

Calculate energy above the convex hull

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1

Inputs

template-Mn(NbS2)3 - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -149.6895 eV; energy change = -0.0071 eV; symmetry: P6322 → P6322

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ARR license

Phase diagram of Mn(NbS2)3 with Orb v3 conservative inf MPA; e_above_hull: 0.000000 eV/atom; predicted_stable: True

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Mn(NbS2)3 phase diagram · Files on Ouro

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Created by route

Calculate energy above the convex hull

Connections

1

Inputs

template-Mn(NbS2)3 - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -149.6895 eV; energy change = -0.0071 eV; symmetry: P6322 → P6322