Extended Data Table 1: Average number and atom-specific photoionizations in XMDYN.

Average number and element-specific photoionizations in XMDYN for 2 keV photon energy, 10 fs pulse duration and a fluence of 7.5 × 10¹⁰ photons/μm². The value for C is the sum of all five atoms. The I 3d subshell accounts for the largest share of photoionizations, followed by the I 3p subshell. Selecting the I⁺ + N⁺ trajectories leads to almost no difference compared to all trajectories. Selecting the I⁴⁺ + N²⁺ trajectories on the other hand implies selecting cases where seven ionization events have occurred on average, which are found to have an even higher probability to take place at the iodine site, compared to the three photoionizations on average in all trajectories.