ce3a9415-5e56-2481-e054-002128a47908 English nonGeographicDataset non geographic dataset British Geological Survey +44 115 936 3100 Environmental Science Centre,Keyworth NOTTINGHAM NOTTINGHAMSHIRE NG12 5GG United Kingdom enquiries@bgs.ac.uk pointOfContact 2026-05-06 UK GEMINI 2.3 http://data.bgs.ac.uk/id/dataHolding/13607822 Ab initio Molecular Dynamics Trajectories for Hydrous Silicate Melts (NERC Grant NE/P002951/1) 2021-10-04 creation http://data.bgs.ac.uk/id/dataHolding/13607822 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. James Drewitt University of Bristol Senior Research Associate HH Wills Physics Laboratory, Tyndall Avenue Bristol BS8 1TL not available originator Enquiries British Geological Survey United Kingdom not available distributor Enquiries British Geological Survey United Kingdom not available pointOfContact notApplicable https://resources.bgs.ac.uk/images/geonetworkThumbs/ce3a9415-5e56-2481-e054-002128a47908.png Geology GEMET - INSPIRE themes, version 1.0 2008-06-01 publication Density Viscosity Melts BGS Thesaurus of Geosciences 2022 revision NGDC Deposited Data Citable Data dataCentre NERC_DDC otherRestrictions licenceOGL Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]" otherRestrictions The copyright of materials derived from the British Geological Survey's work is vested in the Natural Environment Research Council [NERC]. No part of this work may be reproduced or transmitted in any form or by any means, or stored in a retrieval system of any nature, without the prior permission of the copyright holder, via the BGS Intellectual Property Rights Manager. Use by customers of information provided by the BGS, is at the customer's own risk. In view of the disparate sources of information at BGS's disposal, including such material donated to BGS, that BGS accepts in good faith as being accurate, the Natural Environment Research Council (NERC) gives no warranty, expressed or implied, as to the quality or accuracy of the information supplied, or to the information's suitability for any use. NERC/BGS accepts no liability whatever in respect of loss, damage, injury or other occurence however caused. There are no restrictions on the use that may be made of the dataset, although an appropriate copyright acknowledgement must be made when any part of the dataset is reproduced. Either no third party data / information is contained in the dataset or BGS has secured written permission from the owner of any third party data / information contained in the dataset to make the dataset freely available without any use constraints - inclusion of any third party data / information will affect the copyright acknowledgement that needs to be made. English geoscientificInformation 2016-10-12 2020-10-31 ASCII text witheld Enquiries British Geological Survey United Kingdom not available distributor https://doi.org/10.5285/c61af45c-8386-4c1a-83ee-61a769843dc2 WWW:LINK-1.0-http--related Citation Information - Digital Object Identifier (DOI) information https://webapps.bgs.ac.uk/services/ngdc/accessions/index.html#item168934 WWW:DOWNLOAD-1.0-http--download Data download https://doi.org/10.1016/j.epsl.2022.117408 WWW:LINK-1.0-http--related Published Paper information nonGeographicDataset non geographic dataset INSPIRE Implementing rules laying down technical arrangements for the interoperability and harmonisation of Geology 2011 publication See the referenced specification false Commission Regulation (EU) No 1089/2010 of 23 November 2010 implementing Directive 2007/2/EC of the European Parliament and of the Council as regards interoperability of spatial data sets and services 2010-12-08 publication See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF false Ab initio MD calculations based on DFT were performed for a range of MgO-SiO2-H2O melt compositions under approximate transition-zone pressure-temperature conditions using the Vienna Ab initio Simulation Package (VASP) running on the ARCHER supercomputer. The electronic interactions were described by the projector-augmented wave (PAW) pseudopotentials using the Perdew-Burke-Ernzerhof (PBE) formulation of the generalised gradient approximation (GGA) exchange correlation functional with an energy cut-off of 550 eV sampling the Brillouin zone at the gamma-point. MD trajectories were calculated in the canonical (NVT) ensemble with periodic boundary conditions and a Nosé thermostat.