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. 2022 Dec 8;126(50):21453–21466. doi: 10.1021/acs.jpcc.2c06879

Table 1. a⃗ Lattice Parameters for the Simulation Cells for the Two Doping Casesa.

strain –0.20% 0.85% 1.88% 2.94%
25% Mn 8.737 Å 8.605 Å 8.346 Å 8.320 Å
50% Mn 8.690 Å 8.560 Å 8.432 Å 8.324 Å
a

The 25% Mn case has a jump in lattice parameter between the 0.85% strain and 1.88% strain cases that is not present in the 50% Mn case.