Atomic scale simulations of hydrous vacancies in forsterite (NERC Grant NE/M000044/1)

These data files represent simulations of hydrated cation vacancies in the mantle mineral forsterite (Mg2SiO4) undertaken using the CASTEP atomic scale simulation code ( Results from these simulations allow the structure relative stability of different defect configurations to be compared. Three types of cation vacancies are considered (M1, M2 and Si) each decorated by hydrogen in order to charge balance the system. For M1 and M2 this results in multiple configurations (with hydrogen bonded to different oxygen atoms around the vacant site). For Si there is only one configuration as all four oxygen atoms are bonded to hydrogen for the charge neutral defect. For each configuration input files detail the initial atomic structure of the defect along with simulation parameters. Output files record the progress of the simulation, the final atomic structure, the energy of this structure, and various predicted properties of the structure. Only ASCII output data is included as binary data created by CASTEP is not intended to be portable, and can easily be recreated using the ASCII files.

Data and Resources

Additional Info

Field Value
Last Updated November 27, 2020, 14:24 (UTC)
Created November 27, 2020, 14:24 (UTC)
GUID a3e1a280-189f-32f8-e054-002128a47908
access_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.", "Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials \"Contains NERC materials \u00a9NERC [year]\""]
coupled-resource []
dataset-reference-date [{"type": "creation", "value": "2020"}]
frequency-of-update notApplicable
licence []
metadata-date 2020-05-26
metadata-language eng
resource-type nonGeographicDataset
responsible-party University of Leeds (originator, pointOfContact, principalInvestigator)