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  • Ab initio trajectories for the equilibrated MgO-SiO2-H2O melts at T = 1800 K and 3000 K are provided as "XDATCAR" files output directly from VASP for each simulation interval. Corresponding stress tensor components, required for calculation of viscosity via the autocorrelation function, together with the energy, temperature, and pressure are also provided for each iteration of the equilibrated trajectories. A full data inventory is provided in the READ_ME.txt file.

  • This dataset holds the output of all the simulations in the Open Access article - Garel, F., S. Goes, D. R. Davies, J. H. Davies, S. C. Kramer, and C. R. Wilson, Interaction of subducted slabs with the mantle transition-zone: A regime diagram from 2-D thermo-mechanical models with a mobile trench and an overriding plate, Geochem. Geophys. Geosyst., 15, 1739-1765, doi 10.1002/2014GC005257, 2014.