Bug: sulfur species fractional charge and update presets

[SuixiongTay]

Description

In the current presets, we see entries like S[-0.4], which originate from the PHREEQC's species notation S5-- . These should be updated to S5[-2].

After correcting the species notation, the wastewater presets should be regenerated using the latest changes without using threshold to compile all trace complexes.