Ab initio Molecular Dynamics Trajectories for Hydrous Silicate Melts (NERC Grant NE/P002951/1)

Name: Ab initio Molecular Dynamics Trajectories for Hydrous Silicate Melts (NERC Grant NE/P002951/1)
Creator: British Geological Survey (BGS)

data.gov.uk (National Data Library) no licence stated ↪ webpage — more clicking needed British Geological Survey (BGS) · updated 2026-08-13

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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.

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