Computational results of jamesonite with different cut-off energy (computational function: GGA-PW91; k-points: 1 × 1 × 1).

Cut-off energy	System energy (104 eV)	Lattice parameters(Å)			β
		a	b	c
300	−4.76	18.99	17.96	3.47	91.89
320	−4.79	16.22	19.66	4.33	92.56
350	−4.91	16.01	19.47	3.97	92.10
380	−4.90	15.69	19.11	3.81	91.32
420	−4.90	15.68	19.08	3.81	91.28
Experiment24	—	15.75	19.13	4.03	91.68