Vasp calculation and local structures of NdFeB substituted structures
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https://zenodo.org/record/3966703
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资源简介：
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. Details information e.g. OFM descriptor, Xray diffraction descriptor, 5967 Lanthanide-Transition metal-Light element from OQMD are also included in this dataset.
[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/
创建时间：
2020-07-30
