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
2024-03-28
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
pointOfContact
Dr Andrew Walker
University of Leeds
School of Earth and Environment
Leeds
LS2 9JT
not available
principalInvestigator
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
NGDC Deposited Data
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
https://www.bgs.ac.uk/services/ngdc/accessions/index.html#item134425
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.