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

This deposit contains the surviving output data from the ab initio molecular dynamics simulations of water reported in Fowler, S. J., Sherman, D. M., Brodholt, J. P. and Lord, O. T. (2024), "Mineral-water reactions in Earth's mantle: predictions from Born theory and ab initio molecular dynamics", Geochimica et Cosmochimica Acta 372, 111-123. It is the companion to the earlier deposit of the corresponding input parameters (doi:10.5285/b435d6b4-3628-43cc-aa24-6175ed5eef16), which contains the CP2K input template from which any of the simulations can be reproduced. The deposit comprises: 1. Dipole moment time series. The total dipole moment of the simulation cell, recorded once per step for 368,171 steps (184.1 ps at 0.5 fs), in Debye. This is the primary quantity from which the dielectric constant is derived, and corresponds to the 1 GPa, 1000 K simulation. 2. Results tables. Temperature, pressure, density and dielectric constant for all 57 simulated state points, covering 773-3000 K and 0.3-30 GPa, for both the plain PBE functional and the Grimme D3 dispersion correction. Also a spreadsheet documenting three simulations (NPT, 1000 K, at 1, 6 and 11 GPa) with densities, run lengths, timestep, and the dielectric constant at a range of equilibration cutoffs. 3. Trajectory. A CP2K position trajectory for a pure-water simulation of 165 atoms (55 H2O), 180,081 frames at 0.5 fs (90.04 ps), gzip compressed. 4. Analysis code. The MATLAB routine used to read the CP2K Berry-phase dipole output and average the total dipole moment. 5. Figures. Dielectric constant against equilibration cutoff, total dipole moment against time, and average cell volume, for the 1 GPa, 1000 K simulation. IMPORTANT LIMITATION. This is not the complete set of simulation outputs. The simulations ran on the University of Bristol facility BlueCrystal 4, and the full production outputs for all state points were held only on that machine. It was subsequently decommissioned; the data were not backed up and no archive copy was made. A full recovery of the lead author's university storage and workstation in August 2026 confirmed the production outputs had never been copied off the HPC system. What is deposited here is the subset that survived on her workstation, with the tabulated results of the study. The included README documents this in full. Though partial, the deposit is self-consistent and allows independent verification: applying the standard fluctuation relation to the deposited dipole time series, using the density and temperature in the deposited spreadsheet, reproduces the published dielectric constant for that state point to within about three per cent.

Date (Creation): 2026-08-21

Citation identifier: http://data.bgs.ac.uk/id/dataHolding/13608763

Point of contact

Organisation name	Individual name	Electronic mail address	Role
University College London	Professor John Brodholt	not available	Originator
University of Bristol	Oliver Lord	not available	Originator
University of Bristol	Sarah. J. Fowler	not available	Originator
University of Bristol	David. M. Sherman	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

dataCentre

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

Language: English

Topic category

Geoscientific information

Distribution format

Name	Version
JPEG image (.jpg, .jpeg)
Microsoft Word document (.docx)
Text file (TXT)
Microsoft Excel (CSV)
Microsoft Excel Spreadsheet (.xlsx)
Tab-delimited text (XYZ)
MATLAB (M)

Distributor contact

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

Digital transfer options

OnLine resource

Protocol	Linkage	Name
WWW:DOWNLOAD-1.0-http--download	https://webapps.bgs.ac.uk/services/ngdc/accessions/index.html#item193189	Data

Hierarchy level: Non geographic dataset

Other: non geographic dataset

Conformance result

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

Date (Publication): 2011

Explanation: See the referenced specification

Pass: No

Conformance result

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 (Publication): 2010-12-08

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

Pass: No

Statement: : Ab initio (Born-Oppenheimer) molecular dynamics performed with CP2K using the QUICKSTEP module and the PBE exchange-correlation functional, both with and without the Grimme D3 dispersion correction. Runs were NPT with a 0.5 fs timestep on cells of pure water at 773-3000 K and 0.3-30 GPa. The cell dipole moment was obtained by the Berry phase approach and written out each step. The static dielectric constant follows from the fluctuation of the cell dipole moment M: eps = 1 + <|M|^2> / (3 eps0 V kB T), for cell volume V and temperature T. Sensitivity to equilibration was assessed by recomputing eps with 0-30 ps of the trajectory discarded. The CP2K input template is in the companion deposit. Data were recovered in August 2026 from the lead author's university storage and workstation, copied unmodified and verified by MD5 checksum; a manifest is included.