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Based on first principles calculations, we predict and characterize theflexibility of two aluminium-based Metal-Organic Frameworks (MOFs), CAU-13 andNOTT-300. Both materials have a wine rack topology similar to that ofMIL-53(Al), the archetypal breathing MOF, yet their flexibility has not beendemonstrated so far.

Prediction of flexibility of metal-organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations