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Example Elastic Calculations for ElasT Toolkit

Dataset title Example Elastic Calculations for ElasT Toolkit
Dataset creators Yunguo Li, University of Science and Technology of China
Dataset theme Geoscientific Information
Dataset abstract

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 Package (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.

Dataset content dates 01/09/2016 - 23/09/2021
Dataset spatial coverage Not applicable
Dataset supply format VASP raw outputs
Dataset language English-United Kingdom
Dataset discovery metadata record Discovery Link to the dataset's BGS Discovery Metadata record
Dataset publisher NERC EDS National Geoscience Data Centre
Dataset publication date 02/10/2021
Dataset digital object identifier(DOI) 10.5285/560124c7-88ad-4e31-a59e-c6cdc539d03e
Dataset citation text Li, Y. (2021). Example Elastic Calculations for ElasT Toolkit. NERC EDS National Geoscience Data Centre. (Dataset). https://doi.org/10.5285/560124c7-88ad-4e31-a59e-c6cdc539d03e
Constraints and terms of use This data set is available under Open Government Licence, subject to the following acknowledgement accompanying any reproduced materials: "Contains data supplied by permission of the Natural Environment Research Council [YEAR]".
Access the dataset https://webapps.bgs.ac.uk/services/ngdc/accessions/index.html#item168692