Chemical speciation and structure of kimberlite melts from ab initio molecular dynamics simulations

This dataset contains the complete atomic trajectories from the ab initio molecular dynamics (AIMD) simulations presented in the article "Chemical speciation and structure of kimberlite melts from ab initio molecular dynamics simulations". The data encompasses NVT simulations of five distinct kimberlite melt compositions (dry, carbon-poor, carbon-rich, water-poor, and water-rich). The raw trajectory data were generated using the Vienna Ab initio Simulation Package (VASP). The full, un-parsed simulation outputs are contained in standard VASP OUTCAR files. For ease of use and significantly reduced file size, the large OUTCAR files have been parsed into the more compact and standardized umd.dat format. This format is natively compatible with the magmatomix/umd software package, a suite of open-source python scripts that can be found in a github repository https://github.com/rcaracas/MAGMATOMIX-UMD_package.The purpose of this dataset is to provide the research community with direct access to the simulation outputs, enabling re-analysis, visualization, calculation of additional properties (e.g., transport coefficients), and further research building upon these results.