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Machine learning energies of 2 million elpasolite (ABC2D6) crystals
21 September 2016
A machine-learning model to calculate density functional theory quality formation energies of elpasolite structures (AlNaK2F6 prototype) has been reported. Elpasolite crystals with a formula ABC2D6 that can be made up from main-group elements (up to bismuth) have been studied and the influence of a structure on stability has been analyzed.