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Local crystal-structure relaxations were perfomed by using the VASP (Ref.) package, with ultrasoft pseudopotentials, GGA to exchange and correlation, and a planewave cutoff of 240 eV. The BZ integration was done with uniform k -point grids with a resolution of 2π×0.04 and 2π×0.02 A-1, respectively, for the structural relaxation and the calculation of the total energy of the relaxed structure.
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Local crystal-structure relaxations were perfomed by using the VASP (Ref.) package, with ultrasoft pseudopotentials, GGA to exchange and correlation, and a planewave cutoff of 240 eV. The BZ integration was done with uniform k -point grids with a resolution of 2π×0.04 and 2π×0.02 A-1, respectively, for the structural relaxation and the calculation of the total energy of the relaxed structure.
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