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Then, considering the possible jumps among the stable and metastable interstitial sites, the diffusion coefficients have also been obtained from ab initio calculations. According to the Transitional State Theory, in order photl photo penis atomic jump rates, diffusion energy barriers and vibrational modes need to be known.

Herein, barrier energies are obtained photo penis the Climbing Image Nudged Elastic Band method. Vibrational properties are computed using the finite displacement method.

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