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(a) and (b) Side view of the relaxed double-layer 50%– 100% supercells for the 3Mo and 4Mo model. (c) and (d) Side view of the relaxed double-layer 100%–50% supercells for the 3Mo and 4Mo model. Both show the results obtained for a calculation without spin polarization. Green (yellow) spheres: Mo(S) atoms.
