Data for "Integrated ab initio modelling of atomic order and magnetic anisotropy for rare-earth-free magnet design: effects of alloying additions in L1$_0$ FeNi."

Data for "Integrated ab initio modelling of atomic order and magnetic anisotropy for rare-earth-free magnet design: effects of alloying additions in L1$_0$ FeNi", published in npj Comput. Mater. 10 272 (2024). Version 2 contains additional results relating to Ni-rich systems. Version 3 contains data relating to vibrational considerations for the A1-L1$_0$ transition in equiatomic FeNi. Version 4 contains date pertaining to the Curie temperatures of the disordered, partially ordered, and fully ordered alloys considered in this work.本数据集对应发表于《npj计算材料学（npj Comput. Mater.）》2024年第10卷第272篇的论文《无稀土磁体设计中原子有序化与磁各向异性的第一性原理（ab initio）集成建模：L1₀型FeNi合金的合金化添加效应》（原英文标题："Integrated ab initio modelling of atomic order and magnetic anisotropy for rare-earth-free magnet design: effects of alloying additions in L1₀ FeNi"）。版本2包含针对富镍体系的补充研究结果。版本3包含与等原子比FeNi合金的A1-L1₀结构相变相关的振动特性分析数据。版本4包含本研究中涉及的无序、部分有序及完全有序合金的居里温度相关数据。