Dataset: Spin-Exchange Collisions in Optical Pumping of 129Xe: A Multiscale Simulation

1. The atomic coordinates for each Xe–Rb collision event, provided as .npy binary files, extracted from the MD simulation trajectories. 2. The full source code for the spin dynamics Python code used in this work, including MIT license. 3. Input and output files of the new quantum-chemistry calculations of the NQC tensors done in this work on Orca. 4. Model input file for ReSpect calculation of HFC- and g-tensors, used in producing the data for an earlier paper [PRA102, 032813 (2020)]