**Appendix A**

The following Table is a summary of the main variables as used in the Simu-D suite for the simulation of different atomic systems (simulator part) and of the corresponding analysis of the local structure (descriptor part).

**Table A1.** Summary of the main variables as used by the Simu-D suite. Dashed line separates variables of the simulator and descriptor parts.


**Table A1.** *Cont.*

