Data associated to the article "DFT-based Polarizable Ion Models for Molten Rare-earth Chlorides: from Lanthanum to Europium"
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https://zenodo.org/record/14212260
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Contains input file used to generate the results of the article:
DFT-based Polarizable Ion Models for Molten Rare-earth Chlorides: from Lanthanum to Europium
Kateryna Goloviznina, Maria-Chiara Notarangelo, Julien Tranchida, Emeric Bourasseau, Mathieu Salanne
The files data.inpt and runtime.inpt are used to simulate the system using the software MetalWalls (available at https://gitlab.com/ampere2/metalwalls)
创建时间：
2024-11-24
