The structural parameters of the MoS₂ monolayer with the change of lattice constant. See Fig. 4 for the atom index of MoS₂.

a (Å)		2.84	3.00	3.18	3.32	3.48	3.64
Average bond length (Å)	S1–S2	2.85	3.06	3.18	3.32	3.48	3.57
	S1–S3	3.38	3.26	3.13	3.05	2.95	2.88
	Mo1–Mo2	2.84	3.00	3.19	3.31	3.46	3.66
	Mo–S	2.37	2.38	2.41	2.45	2.49	2.53
Average bond angle (°)	Mo1–S1–Mo2	74.17	78.21	82.30	85.28	88.60	91.29
	S1–Mo2–S2	74.32	78.28	82.30	85.08	88.54	90.89
	S1–Mo1–S3	91.66	87.65	80.54	79.42	73.07	70.98