Neodymium isotope fractionation in minerals

The record contains data of computed isotope fractioantion factors for the 15 Nd phases: NdO, NdCl2, Monazite, Nd2O3, Basntasite, Allanite, Diopside, Xenotime, Zircon, Titanite, Perovskite, Fluorapatite, Enstatite, Anorthite, Forsterite, and Oldhamite. The isotope fractionation factors can be used to understand the fractionation of Nd isotopes in geological systems. The dataset contains 1 excel sheet that provides the fitting parameters required to calculate isotope fractionation factors for Nd minerals at desired temperatures. The data was produced using the codes CRYSTAL and Abinit on High Performance Computing resources at the Pawsey Supercomputing Centre, Perth, WA. The atomic coordinates and cell parameters of the Nd bearing minerals are also given.

Software/equipment used to create/collect the data: Supercomputers at Pawsey Supercomputer Centre and James Cook University.