SmFe12 substituted structures with OFM representation, magnetization and formation energy

The dataset shows SmFe₁₂-based crystalline magnetic materials under the formula SmFe_12-a-bX_aY_b with X and Y as the substituted elements from Mo, Zn, Co, Cu, Ti, Al, and Ga; a and b are integer numbers of X and Y compositions, respectively and under restriction a+b<4. A structure is created by substituting a iron sites with element X and b iron sites with element Y. The formation energy and magnetization per atom of each structure are estimated from the Vienna ab initio simulation package (VASP) [1]. The optimization process for VASP follows the Open Quantum Materials Database standard [2]. The formation energy and magnetization are estimated with reference from [3]. Details discussion about the dataset are shown in the paper "Nguyen, DN., Kino, H., Miyake, T. et al. Explainable active learning in investigating structure–stability of SmFe_12-α-βX_αY_β structures X, Y {Mo, Zn, Co, Cu, Ti, Al, Ga}. MRS Bulletin (2022). https://doi.org/10.1557/s43577-022-00372-9"

[1] VASP: Vienna Ab initio Simulation Package: https://www.vasp.at/. [2] OQMD: Open Quantum Materials Database: http://www.oqmd.org/. [3] Journal of Applied Physics 120, 203904 (2016); https://doi.org/10.1063/1.4968798