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Tetragonal non-magnetic (PM) and collinear orthorhombic FeSe Cmme phase (√2a × √2b × c cell); the data are shown for experimental fixed [40] (EF) and fully relaxed (FR) lattice parameters.
| a (Å) | b (Å) | c (Å) | hCh (Å) | μFe (μB) | Figure | ||
|---|---|---|---|---|---|---|---|
| PM | 3.76 | 3.76 | 5.48 | 1.46 | 5 | EF | |
| PM | 3.69 | 3.69 | 6.06 | 1.38 | FR | ||
| AFM1 | 3.76 | 3.75 | 5.48 | 1.46 | 2.1 | 5 | EF |
| AFM1 | 3.75 | 3.71 | 6.11 | 1.45 | 1.8 | FR |
