Schreibersite VASP input and output data for "Sublattice specificity of magnetization and enthalpy of mixing (△Hmix) in (Fe,Ni)3P solid solutions revealed by first-principles calculations"

<p dir="ltr">We calculate the enthalpy of mixing and magnetization for a range of discrete schreibersite solid solution compositions. The data presented here are the relevant inputs and outputs from VASP calculations including CONTCAR, INCAR, KPOINTS, POTCAR, POSCAR, OSZICAR, and OUTCAR for spin-polarized calculations. For the non-spin-polarized calculations, we include only OSZICAR, which show the entire raw outputs. The INCAR for NSP calculations are the same as SP, with MAGMOM commented out.</p><p dir="ltr">This dataset is associated with "Sublattice specificity of magnetization and enthalpy of mixing (△Hmix) in (Fe,Ni)3P solid solutions revealed by first-principles calculations" by Benner et al. submitted to the Journal of Applied Physics.</p><p dir="ltr"><br></p><hr><p dir="ltr"><i>For inquiries regarding the contents of this dataset, please contact the Corresponding Author listed in the README.txt file. Administrative inquiries (e.g., removal requests, trouble downloading, etc.) can be directed to data-management@arizona.edu</i></p>