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WSe2 (P-3m1) - 4x4x4 supercell - relaxation animation · Files on Ouro

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WSe2 (P-3m1) - 4x4x4 supercell - relaxation animation

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1.48 MB

.mp4 file

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -1184.0155 eV; energy change = -6.5507 eV; symmetry: P-3m1 → P1

Relax a crystal structure with animation

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Supercell 4x4x4 of WSe2 (Space group: P-3m1, 768 symmetry operations)
3h