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In this supplemental document we explain the details of our ab initio densityfunctional theory calculations and crystal structure searches performed in CaF2under pressure. Also we report the computed P-dependence of the formationenergy of Frenkel pair defects in the cubic fluorite phase, and the vibrationalphonon spectra and structural data of the predicted high-T monoclinic P2_1/cphase. Calculated enthalpy energies in compressed SrF2 and BaF2 are alsopresented.

Supporting Material for: Superionicity and Polymorphism in Calcium Fluoride at High Pressure