a3e1a280-189f-32f8-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 2026-05-03 UK GEMINI 2.3 http://data.bgs.ac.uk/id/dataHolding/13607607 Atomic scale simulations of hydrous vacancies in forsterite (NERC Grant NE/M000044/1) 2020-04-20 creation http://data.bgs.ac.uk/id/dataHolding/13607607 These data files represent simulations of hydrated cation vacancies in the mantle mineral forsterite (Mg2SiO4) undertaken using the CASTEP atomic scale simulation code (http://www.castep.org/). Results from these simulations allow the structure relative stability of different defect configurations to be compared. Three types of cation vacancies are considered (M1, M2 and Si) each decorated by hydrogen in order to charge balance the system. For M1 and M2 this results in multiple configurations (with hydrogen bonded to different oxygen atoms around the vacant site). For Si there is only one configuration as all four oxygen atoms are bonded to hydrogen for the charge neutral defect. For each configuration input files detail the initial atomic structure of the defect along with simulation parameters. Output files record the progress of the simulation, the final atomic structure, the energy of this structure, and various predicted properties of the structure. Only ASCII output data is included as binary data created by CASTEP is not intended to be portable, and can easily be recreated using the ASCII files. Dr Andrew Walker University of Leeds School of Earth and Environment Leeds LS2 9JT not available originator Dr Andrew Walker University of Leeds School of Earth and Environment Leeds LS2 9JT not available principalInvestigator 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/a3e1a280-189f-32f8-e054-002128a47908.png Geology GEMET - INSPIRE themes, version 1.0 2008-06-01 publication Hydrogen Olivine BGS Thesaurus of Geosciences 2022 revision NGDC Deposited Data dataCentre NERC_DDC otherRestrictions no limitations The dataset is made freely available for access, e.g. via the Internet. Either no third party data / information is contained in the dataset or BGS has secured written permission from the owner(s) of any third party data / information contained in the dataset to make the dataset freely accessible. 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. Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]" English geoscientificInformation 2018-06-05 2020-04-20 CASTEP input and output witheld Enquiries British Geological Survey United Kingdom not available distributor https://webapps.bgs.ac.uk/services/ngdc/accessions/index.html#item134425 WWW:DOWNLOAD-1.0-http--download Data download 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 Input files (ending in ".cell" and ".param") were created to allow CASTEP simulations to be run on high performance computing facilities. Output files (all other files) detail the energy and properties of local energy minima as well as diagnostic information about the run.