Identification

Data Identification:

citation:

Citation:

Title:

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

Date:

CI_Date:

Date Type:

creation

date:

2021-09-23

Identifier:

RS_Identifier:

code:

http://data.bgs.ac.uk/id/dataHolding/13607808

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 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.

Point of Contact:

Responsible Party:

Individual Name:

Professor L Vocadlo

Organisation Name:

University College London

Position Name:

Earth Sciences

Contact Info:

CI_Contact:

Address:

Delivery Point:

Gower Street

city:

London

Postal Code:

WC1E 6BT

e-mail:

not available

role:

principalInvestigator

Responsible Party:

Individual Name:

Yunguo Li

Organisation Name:

University of Science and Technology of China

Contact Info:

CI_Contact:

Address:

e-mail:

not available

role:

originator

Responsible Party:

Individual Name:

Enquiries

Organisation Name:

British Geological Survey

Contact Info:

CI_Contact:

Address:

e-mail:

not available

role:

distributor

Responsible Party:

Individual Name:

Enquiries

Organisation Name:

British Geological Survey

Contact Info:

CI_Contact:

Address:

e-mail:

not available

role:

pointOfContact

Resource Maintenance:

MD_MaintenanceInformation:

maint. / update frequency:

notApplicable

Graphic overview:

Browse Graphic:

File Name:

https://resources.bgs.ac.uk/images/geonetworkThumbs/cd984daf-a33e-36c1-e054-002128a47908.png

Descriptive Keywords:

Keywords:

keyword:

Geology

keyword:

http://www.eionet.europa.eu/gemet/concept?cp=13&langcode=en&ns=5

Thesaurus Name:

Citation:

Title:

GEMET - INSPIRE themes, version 1.0

Date:

CI_Date:

date:

2008-06-01

Date Type:

publication

Keywords:

keyword:

Elastic theory

keyword:

Models

keyword:

NGDC Deposited Data

Thesaurus Name:

Citation:

Title:

BGS Thesaurus of Geosciences

Date:

CI_Date:

date:

2022

Date Type:

revision

Keywords:

keyword:

https://webapps.bgs.ac.uk/services/ngdc/accessions/index.html

keyword:

NGDC Deposited Data

Type:

dataCentre

Keywords:

keyword:

NERC_DDC

Resource Constraints:

MD_LegalConstraints:

Access Constraints:

otherRestrictions

Other Constraints:

licenceOGL

Other Constraints:

http://inspire.ec.europa.eu/metadata-codelist/LimitationsOnPublicAccess/noLimitations

Other Constraints:

Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]"

MD_LegalConstraints:

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]"

language:

eng

topicCategory:

geoscientificInformation

Extent:

Temporal Element:

TemporalExtent:

extent:

begin / end:

begin:

2016-09-01

end:

2021-09-23

Distribution

Distribution:

Distribution Format:

Format:

Format Name:

VASP raw outputs

Distributor:

Distributor Contact:

Responsible Party:

Individual Name:

Enquiries

Organisation Name:

British Geological Survey

Contact Info:

CI_Contact:

Address:

e-mail:

not available

role:

distributor

Transfer Options:

Digital Transfer Options:

onLine:

CI_OnlineResource:

linkage:

https://webapps.bgs.ac.uk/services/ngdc/accessions/index.html#item168692

name:

Data

function:

information

Digital Transfer Options:

onLine:

CI_OnlineResource:

linkage:

https://doi.org/10.5285/560124c7-88ad-4e31-a59e-c6cdc539d03e

name:

Digital Object Identifier (DOI)

function:

information

Data Quality

Data Quality:

Scope:

DQ_Scope:

level:

nonGeographicDataset

Level Description:

MD_ScopeDescription:

other:

non geographic dataset

Report:

Domain Consistency:

Result:

Conformance Result:

specification:

Citation:

Title:

INSPIRE Implementing rules laying down technical arrangements for the interoperability and harmonisation of Geology

Date:

CI_Date:

Date Type:

publication

date:

2011

explanation:

See the referenced specification

pass:

Domain Consistency:

Result:

Conformance Result:

specification:

Citation:

Title:

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

Date:

CI_Date:

Date Type:

publication

date:

2010-12-08

explanation:

See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF

pass:

Lineage:

LI_Lineage:

statement:

Calculations of the single-crystal elastic constants at finite temperature conditions by using the stress-strain relationship.

Metadata

File Identifier:

cd984daf-a33e-36c1-e054-002128a47908

language:

eng

Resource type:

nonGeographicDataset

Hierarchy Level Name:

non geographic dataset

Metadata Contact:

Responsible Party:

Organisation Name:

British Geological Survey

Contact Info:

CI_Contact:

phone:

CI_Telephone:

voice:

+44 115 936 3100

Address:

Delivery Point:

Environmental Science Centre,Keyworth

city:

NOTTINGHAM

administrative Area:

NOTTINGHAMSHIRE

Postal Code:

NG12 5GG

country:

United Kingdom

e-mail:

enquiries@bgs.ac.uk

role:

pointOfContact

Date Stamp:

2024-04-24

Metadata Standard Name:

http://vocab.nerc.ac.uk/collection/M25/current/GEMINI/

Metadata Standard Name:

UK GEMINI

Metadata Standard Version:

2.3

Dataset URI:

http://data.bgs.ac.uk/id/dataHolding/13607808