Ca-doped zirconia oxygen diffusion trajectories and Nernst–Einstein conductivity estimates with MACE-MP-0

Molecular dynamics data for Ca-doped zirconia, Zr95Ca13O203, using the publicly released medium MACE-MP-0 model with its original parameters. Three velocity seeds were simulated at each of 760, 900 and 1000 degrees Celsius in the same fixed 15.36 angstrom cubic cell and initial cation/vacancy arrangement. Each trajectory has 20 ps equilibration. Production sampling is 300 ps per seed at 760 and 1000 degrees Celsius and 1 ns per seed at 900 degrees Celsius. The record provides complete segmented trajectories, restart checkpoints, thermodynamic logs, initial coordinates, simulation settings, code, source tables and the transport figure. The initial nine 300 ps runs are retained together with the three 900 degree continuations. These are nine velocity-seeded trajectories, with three extended runs, rather than twelve independent replicates. Analyses provide oxygen mean squared displacements, self-diffusion coefficients and Nernst–Einstein conductivity estimates after removal of the Ca/Zr framework displacement. The primary lag fit is 20–100 ps. The conductivity conversion uses the number density of all 203 oxygen ions and the uncorrelated-ion approximation. Checks include cumulative sampling duration, 100 ps segments, five fitting intervals and paired 500 ps halves at 900 degrees Celsius. Data are licensed CC BY 4.0 and custom code is licensed MIT.