In Silico Study of α-γ Phase Transformation in RDX: Raw Data

The "atom_positions" folder contains 7 subfolders for each temperature from 300 K to 450 K (increments of 25 K) for which the MD simulations were performed. The "atm_pos*.lst" files in these subfolders contains the atomic positions for all molecules at that temperature for the timestep indicated in the file name. The atom coordinates are provided only for the 3 Carbon atoms and 6 Nitrogen atoms of an RDX molecule since these are the only atoms used to calculate the wag angles of the molecule.

The atom coordinates are given after including the effect of the atom passing through the periodic boundaries. The format of the atomic position data is given below. Atom ID (1-3024), Molecule ID (1-144), Atom Type (1-3), Atom Charge, "X, Y, Z Atom Coordinates".