Date (Creation)

2021-10-04

Citation identifier

http://data.bgs.ac.uk/id/dataHolding/13607822

Point of contact

Organisation name	Individual name	Electronic mail address	Role
University of Bristol	James Drewitt	not available	Originator
British Geological Survey	Enquiries	not available	Distributor
British Geological Survey	Enquiries	not available	Point of contact

Maintenance and update frequency

notApplicable

GEMET - INSPIRE themes, version 1.0

• Geology

BGS Thesaurus of Geosciences

• NGDC Deposited Data

• Density

• Viscosity

• Melts

dataCentre

• NGDC Deposited Data

Keywords

• NERC_DDC

Access constraints

Other restrictions

Other constraints

licenceOGL

Other constraints

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

Use constraints

Other restrictions

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

There are no restrictions on the use that may be made of the dataset, although an appropriate copyright acknowledgement must be made when any part of the dataset is reproduced. Either no third party data / information is contained in the dataset or BGS has secured written permission from the owner of any third party data / information contained in the dataset to make the dataset freely available without any use constraints - inclusion of any third party data / information will affect the copyright acknowledgement that needs to be made.

Language

English

Topic category

• Geoscientific information

Begin date

2016-10-12

End date

2020-10-31

Distribution format

Name	Version
ASCII text

Distributor contact

Organisation name	Individual name	Electronic mail address	Role
British Geological Survey	Enquiries	not available	Distributor

OnLine resource

Protocol	Linkage	Name
	https://doi.org/10.5285/c61af45c-8386-4c1a-83ee-61a769843dc2	Digital Object Identifier (DOI)

OnLine resource

Protocol	Linkage	Name
	https://webapps.bgs.ac.uk/services/ngdc/accessions/index.html#item168934	Data

OnLine resource

Protocol	Linkage	Name
	https://doi.org/10.1016/j.epsl.2022.117408	Published Paper

Hierarchy level

Non geographic dataset

Other

non geographic dataset

Statement

Ab initio MD calculations based on DFT were performed for a range of MgO-SiO2-H2O melt compositions under approximate transition-zone pressure-temperature conditions using the Vienna Ab initio Simulation Package (VASP) running on the ARCHER supercomputer. The electronic interactions were described by the projector-augmented wave (PAW) pseudopotentials using the Perdew-Burke-Ernzerhof (PBE) formulation of the generalised gradient approximation (GGA) exchange correlation functional with an energy cut-off of 550 eV sampling the Brillouin zone at the gamma-point. MD trajectories were calculated in the canonical (NVT) ensemble with periodic boundary conditions and a Nosé thermostat.

Metadata

File identifier

ce3a9415-5e56-2481-e054-002128a47908 XML

Metadata language

English

Hierarchy level

Non geographic dataset

Hierarchy level name

non geographic dataset

Date stamp

2025-05-06

Metadata standard name

UK GEMINI

Metadata standard version

2.3

Metadata author

Organisation name	Individual name	Electronic mail address	Role
British Geological Survey		enquiries@bgs.ac.uk	Point of contact

Dataset URI

http://data.bgs.ac.uk/id/dataHolding/13607822