Configurational disorder gives rise to a small, but possibly significant entropic contribution to the crystal’s free energy, which can be calculated in several ways, but perhaps most efficiently with symmetry-adapted ensemble theory (Grau-Crespo & Hamad, 2015 ▸ ; Habgood et al. , 2011 ▸ ; Woollam et al. , 2018 ▸ ). 2.
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The seventh blind test of crystal structure prediction: structure ranking methods.
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