This entry contains data about the Coulomb explosion of 2-iodopyridine.

The simulation data contain the results of the simulation of the Coulomb explosion using the XMDYN software, under several conditions. The results contains the final momenta and charges of the ions produced in the explosion.

The reconstruction data contain the results of an algorithm that fits a Gaussian model to the final momenta of the ions in experimental condition (random molecule rotation, finite detection efficiency, unknown ion identity). The reconstruction has been applied to simulated data under several different condition and to experimental data collected at EuXFEL, at the SQS endstation.

The README.md file describe in more details the format of the other files.

The data in this entry has been used for the manuscript: "Imaging collective quantum fluctuations of the structure of a complex molecule" (in revision), and are shown in the following figures:

• Figure 2: simulation_main.h5, simulation_no_GSF.h5

• Figure 3: reconstruction_simulation_C6_M3.h5, reconstruction_experimental_C6_M3.h5

• Figure 4: reconstruction_simulation_C6_M3.h5, hessian.dat

• Figure S7: simulation_main.h5, smulation_thermal_250K.h5

• Figure S10: simulation_main.h5, reconstruction_simulation_C6_M3.h5

• Figure S11: all file reconstruction_simulation_benchmark[..].h5

• Figure S12: reconstruction_simulation_C6_M3.h5, reconstruction_simulation_benchmark_C6_M3.h5

• Figure S13: reconstruction_simulation_C6_M3.h5, hessian.dat

• Figure S14: reconstruction_simulation_low_charges_C6_M3.h5, reconstruction_experimental_low_charges_C6_M3.h5

• Figure S15: reconstruction_experimental_C6_M3.h5

This project was funded by the Cluster of Excellence 'CUI: Advanced Imaging of Matter' of the Deutsche Forschungsgemeinschaft (DFG) - EXC 2056 - project ID 390715994.

{"references": ["Jurek, Zoltan, et al. \"XMDYN and XATOM: versatile simulation tools for quantitative modeling of X-ray free-electron laser induced dynamics of matter.\" Journal of Applied Crystallography 49.3 (2016): 1048-1056.", "R. Boll, Tracing electron rearrangement upon absorption of very intense X-ray pulses, European XFEL Database (2019). https://doi.org/10.22003/xfel.eu-data-002159-00"]}