遇见数据集

Input and output magnetic structures from PBE+U+J and the source-free exchange correlation counterpart

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Zenodo2025-02-02 更新2026-05-26 收录
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This .json file contains the data for the set of materials explored for the accompanying study, arXiv:2310.00114. Input magnetic moments were randomly initialized within a cone surrounding the spin moment orientation from neutron diffraction measurements. Each random trial is indicated by a dictionary key. Sub-dictionary entries indicate the converged structures with the original noncollinear PBE+U+J (as implemented in VASP 6.2.1) and PBE+U+J with the source-free exchange correlation (SFXC) constraint. All structures are serialized pymatgen Structure objects.

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Zenodo
创建时间:
2025-02-02
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