with our modest career in the study of materials (mol %) 75ZrO2 + 12.5CeO2 + 12.5Al2O3, we need your help to simulate this type of material within the framework of SIESTA Code. In particular, we do not understand which cell to select and how to arrange the atoms there (CIF file is attached).
Best Wishes, Dr. Maxim Arsent'ev Laboratory of inorganic synthesis Institute of Silicate Chemistry of RAS
mp-20194_CeO2-1.diamdoc
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