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Example Elastic Calculations for ElasT Toolkit (NERC Grant NE/M000125/1)

Publisher
British Geological Survey (BGS)
Updated
18 September 2026
Topic
Not set
Licence
Not set

Summary

Elastic constants were calculated by using the stress-strain method and density functional theory for crystals of different symmetry. A toolkit was developed to facilitate the input preparation and output processing for elastic calculations using the Vienna Ab Initio Simulation Packge (VASP). The details of the calculation. methods, and the toolkit will be published elsewhere and linked to this deposit. The deposit contains example folders for the monoclinic, orthorhombic, trigonal, tetragonal, hexagonal and cubic lattices. The purpose of this deposit is to provide examples for the toolkit users.

Data links

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Citation Information - Digital Object Identifier (DOI) 18/9/2026
Data 18/9/2026

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Additional information

Source Metadata
XML, HTML
Date added
02 September 2026
Harvest GUID
cd984daf-a33e-36c1-e054-002128a47908
Dataset reference date (creation)
2021-09-23
Frequency of update
notApplicable
Access 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.
Responsible party
University College London (principalInvestigator); University of Science and Technology of China (originator); British Geological Survey (distributor, pointOfContact)
ISO 19139 resource type
nonGeographicDataset
Metadata language
eng

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