cd984daf-a33e-36c1-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 2026-04-30 UK GEMINI 2.3 http://data.bgs.ac.uk/id/dataHolding/13607808 Example Elastic Calculations for ElasT Toolkit (NERC Grant NE/M000125/1) 2021-09-23 creation http://data.bgs.ac.uk/id/dataHolding/13607808 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. Professor L Vocadlo University College London Earth Sciences Gower Street London WC1E 6BT not available principalInvestigator Yunguo Li University of Science and Technology of China not available originator 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/cd984daf-a33e-36c1-e054-002128a47908.png Geology GEMET - INSPIRE themes, version 1.0 2008-06-01 publication Elastic theory Models BGS Thesaurus of Geosciences 2022 revision NGDC Deposited Data Citable Data dataCentre NERC_DDC otherRestrictions licenceOGL Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]" 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 2016-09-01 2021-09-23 VASP raw outputs witheld Enquiries British Geological Survey United Kingdom not available distributor https://webapps.bgs.ac.uk/services/ngdc/accessions/index.html#item168692 WWW:DOWNLOAD-1.0-http--download Data information https://doi.org/10.5285/560124c7-88ad-4e31-a59e-c6cdc539d03e WWW:LINK-1.0-http--related Citation Information - Digital Object Identifier (DOI) information 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 Calculations of the single-crystal elastic constants at finite temperature conditions by using the stress-strain relationship.