POSCAR and OUTCAR used to generate FIG. 2 (a-c) for paper "Layered Ternary Iron-Selenides under Pressure as Candidates for Coexisting Altermagnetism and Superconductivity"

Employing first-principles based calculations, we reexamined the high-pressure phases of the vacancy-ordered iron-selenides, i.e. A2Fe4Se5 phase. A magnetic transition from the block-spin antiferromagnetic phase to N´eel-AM phase is observed under high pressure when the iron-vacancy order is preserved. Thus, ternary iron-selenides under pressure may be a rare example for coexisting altermagnetism and superconductivity. In particular, an equal-spin triplet pairing would be naturally favored, if the re-entrant superconducting phase of Ky Fe2−xSe2 under high pressure emerges from the N´eel-AM normal state. In addition, the N´eel-AM phase is an intrinsic altermagnetism that does not require ligand atoms nor supercell construction to break the spatial inversion or translational symmetry between the two spin sublattices, with a spin-splitting of the band structure as large as 300 meV.