Ab initio Molecular Dynamics Trajectories for Hydrous Silicate Melts

Dataset title	Ab initio Molecular Dynamics Trajectories for Hydrous Silicate Melts
Dataset creators	James Drewitt, University of Bristol
Dataset theme	Geoscientific Information
Dataset abstract	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.
Dataset content dates	12/10/2016 to 31/10/2020
Dataset spatial coverage	Not applicable
Dataset supply format	ASCII text
Dataset language	English-United Kingdom
Dataset discovery metadata record	Discovery Link to the dataset's BGS Discovery Metadata record
Dataset publisher	NERC EDS National Geoscience Data Centre
Dataset publication date	28/09/2022
Dataset digital object identifier(DOI)	10.5285/c61af45c-8386-4c1a-83ee-61a769843dc2
Dataset citation text	Drewitt, J.W.E. (2021). Ab initio Molecular Dynamics Trajectories for Hydrous Silicate Melts. NERC EDS National Geoscience Data Centre. (Dataset). https://doi.org/10.5285/c61af45c-8386-4c1a-83ee-61a769843dc2
Constraints and terms of use	Data under embargo until the associated papers are published. Data will be available under Open Government Licence once the embargo has been lifted.
Access the dataset	https://webapps.bgs.ac.uk/services/ngdc/accessions/index.html#item168934
Further Information	Published Paper: James W.E. Drewitt, Michael J. Walter, John P. Brodholt, Joshua M.R. Muir, Oliver T. Lord, Hydrous silicate melts and the deep mantle H2O cycle, Earth and Planetary Science Letters, Volume 581, 2022, 117408. https://doi.org/10.1016/j.epsl.2022.117408