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.
 
Citation proposal
. Atomic scale simulations of hydrous vacancies in forsterite (NERC Grant NE/M000044/1). https://metadata.bgs.ac.uk/geonetwork/srv/api/records/a3e1a280-189f-32f8-e054-002128a47908

Simple

Date ( Creation )
2020
Identifier
http://data.bgs.ac.uk/id/dataHolding/13607607

  Originator

  Point of contact

  Principal investigator

Maintenance and update frequency
notApplicable notApplicable
GEMET - INSPIRE themes
  • Geology
BGS Thesaurus of Geosciences
  • Olivine , Hydrogen , Geology
Keywords
  • NERC_DDC
Access constraints
otherRestrictions Other restrictions
Use constraints
otherRestrictions Other restrictions
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]"
Metadata language
English English
Topic category
  • Geoscientific information

Reference System Information

No information provided.
Distribution format
  • CASTEP input and output ()

OnLine resource
https://www.bgs.ac.uk/services/ngdc/accessions/index.html#item134425  
Hierarchy level
nonGeographicDataset Non geographic dataset
Other
non geographic dataset

Conformance result

Date ( Publication )
2011
Explanation
See the referenced specification
Pass
false

Conformance result

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

gmd:MD_Metadata

File identifier
a3e1a280-189f-32f8-e054-002128a47908   XML
Metadata language
English English
Hierarchy level
nonGeographicDataset Non geographic dataset
Hierarchy level name
non geographic dataset
Date stamp
2020-05-26
Metadata standard name
UK GEMINI
Metadata standard version
2.3

  Point of contact

Dataset URI
http://data.bgs.ac.uk/id/dataHolding/13607607
 
 

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