Data used for the work on "Exploring Noncollinear Magnetic Energy Landscapes with Bayesian Optimization"
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The data set contains the central VASP input files (INCAR), the structural data files (POSCAR) and all calculated DFT energy values used in the work "Exploring Noncollinear Magnetic Energy Landscapes with Bayesian Optimization". In this work, the magentic energy landscapes of Ba3MnNb2O9, LaMn2Si2, beta-MnO2, Sr2IrO4, UO2 and Ba2NaOsO6 were modeled using Bayesian Optimization. Included in the data set is also a short declaration on the origin of the used crystal structure for each of the six materials.
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Zenodo创建时间：
2024-12-19
