Identification

Data Identification:

citation:

Citation:

Title:

Input parameters for ab initio molecular dynamics simulations of water at non-ambient pressure and temperature using the CP2K code

Date:

CI_Date:

Date Type:

creation

date:

2024-02-02

Identifier:

RS_Identifier:

code:

http://data.bgs.ac.uk/id/dataHolding/13608185

Abstract:

This deposit consists of a readme file, which describes the file 'simulationinput.in'. This is a simple text file that contains the information necessary to run any of the ab initio molecular dynamics computer simulations described in the paper that links to this deposit, using the CP2K software package. CP2K is open source. Paper in press: Mineral–water reactions in Earth’s mantle: predictions from Born theory and ab initio molecular dynamics, Fowler, S. J. and Sherman, D. M. and Brodholt, J. P. and Sherman, D. M. Geochimica et Cosmochimica Acta.

Point of Contact:

Responsible Party:

Individual Name:

Oliver Lord

Organisation Name:

University of Bristol

Contact Info:

CI_Contact:

Address:

Delivery Point:

Wills Memorial Building, Queens Road

city:

Bristol

Postal Code:

BS8 1RJ

e-mail:

not available

role:

originator

Responsible Party:

Individual Name:

Sarah. J. Fowler

Organisation Name:

University of Bristol

Contact Info:

CI_Contact:

Address:

Delivery Point:

Wills Memorial Building, Queens Road

city:

Bristol

Postal Code:

BS8 1RJ

e-mail:

not available

role:

originator

Responsible Party:

Individual Name:

David. M. Sherman

Organisation Name:

University of Bristol

Contact Info:

CI_Contact:

Address:

Delivery Point:

Wills Memorial Building, Queens Road, Clifton

city:

Bristol

Postal Code:

BS8 1RJ

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/10c7531b-13e5-0b7d-e063-0937940a08a6.png

Descriptive Keywords:

Keywords:

keyword:

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

keyword:

Geology

Thesaurus Name:

Citation:

Title:

GEMET - INSPIRE themes, version 1.0

Date:

CI_Date:

date:

2008-06-01

Date Type:

publication

Keywords:

keyword:

Dielectric constant

keyword:

NGDC Deposited Data

keyword:

Water

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:

2020-11-01

end:

2023-10-31

Distribution

Distribution:

Distribution Format:

Format:

Format Name:

.txt

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#item183883

name:

Data

function:

download

Digital Transfer Options:

onLine:

CI_OnlineResource:

linkage:

https://doi.org/10.5285/b435d6b4-3628-43cc-aa24-6175ed5eef16

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:

The data describe the methodology used to perform the simulations presented in the following paper: (in press) Mineral–water reactions in Earth’s mantle: predictions from Born theory and ab initio molecular dynamics. authors; Fowler, S. J. and Sherman, D. M. and Brodholt, J. P. and Sherman, D. M. Geochimica et Cosmochimica Acta

Metadata

File Identifier:

10c7531b-13e5-0b7d-e063-0937940a08a6

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/13608185