Atomic scale simulations of hydrous vacancies in forsterite (NERC Grant NE/M000044/1)

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.

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Identification info

Metadata Language
English (en)
Dataset Reference Date ()
2020-04-20
Identifier
http://data.bgs.ac.uk/id/dataHolding/13607607
  University of Leeds - Dr Andrew Walker ( School of Earth and Environment )
Leeds , LS2 9JT ,
  University of Leeds - Dr Andrew Walker ( School of Earth and Environment )
Leeds , LS2 9JT ,
  University of Leeds - Dr Andrew Walker ( School of Earth and Environment )
Leeds , LS2 9JT ,
Maintenance and update frequency
notApplicable
GEMET - INSPIRE themes
BGS Thesaurus of Geosciences
  • Hydrogen
  • Olivine
Keywords
  • NERC_DDC
Limitations on Public Access
otherRestrictions
Other constraints
no limitations
Other constraints
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.
Use constraints
otherRestrictions
Other constraints
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.
Other constraints
Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]"
Topic category
  • Geoscientific information
Begin date
2018-06-05
End date
2020-04-20
 

Spatial Reference System

No information provided.

Distribution Information

Data format
  • CASTEP input and output ()

Resource Locator
Data
Resource Locator
Data
 
Quality Scope
nonGeographicDataset
Other
non geographic dataset

Report

Dataset Reference Date ()
2011
Explanation
See the referenced specification
Degree

Report

Dataset Reference Date ()
2010-12-08
Explanation
See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF
Degree
Statement
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.

Metadata

File identifier
a3e1a280-189f-32f8-e054-002128a47908 XML
Metadata Language
English (en)
Resource type
nonGeographicDataset
Hierarchy level name
non geographic dataset
Metadata Date
2022-05-23
Metadata standard name
UK GEMINI
Metadata standard version
2.3
  British Geological Survey
Environmental Science Centre,Keyworth , NOTTINGHAM , NOTTINGHAMSHIRE , NG12 5GG , United Kingdom
+44 115 936 3100
 
 

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