Vasp calculation and local structures of NdFeB substituted structures

This dataset summary Density Functional Theory calculations using VASP[1] with Nd-Fe-B substituted structures. The source calculated VASP results are found in [2]. In addition, the dataset includes local structures extracted from the Nd-Fe-B substituted structures and Nd-Fe-B structures collected from OQMD that used to create tSNE maps of local structures. [1] VASP: Vienna Ab initio Simulation Package: https://www.vasp.at/ [2] VASP calculation of Nd-Fe-B at NOMAD repository: https://dx.doi.org/10.17172/NOMAD/2020.07.30-1 [3] OQMD: Open Quantum Materials Database: http://www.oqmd.org/

Related Organizations

Japan Advanced Institute of Science and Technology
Japan

Keywords

machine learning, NdFeB, local structures, DFT calculation, vasp

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