59ef77fa-c708-7bc2-e063-3050940a1895 English nonGeographicDataset non geographic dataset British Geological Survey +44 115 936 3100 Environmental Science Centre,Keyworth NOTTINGHAM NOTTINGHAMSHIRE NG12 5GG United Kingdom enquiries@bgs.ac.uk pointOfContact 2026-10-07 UK GEMINI 2.3 http://data.bgs.ac.uk/id/dataHolding/13608763 Output of ab initio molecular dynamics simulations of water at non-ambient pressure and temperature using the CP2K code 2026-08-21 creation http://data.bgs.ac.uk/id/dataHolding/13608763 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. Professor John Brodholt University College London Department of Earth Sciences Gower Street London WC1E 6BT not available originator Oliver Lord University of Bristol Wills Memorial Building, Queens Road Bristol BS8 1RJ not available originator Sarah. J. Fowler University of Bristol Wills Memorial Building, Queens Road Bristol BS8 1RJ not available originator David. M. Sherman University of Bristol Wills Memorial Building, Queens Road, Clifton Bristol BS8 1RJ not available originator Enquiries British Geological Survey United Kingdom not available distributor Enquiries British Geological Survey United Kingdom not available pointOfContact notApplicable https://resources.bgs.ac.uk/images/geonetworkThumbs/59ef77fa-c708-7bc2-e063-3050940a1895.png Geology GEMET - INSPIRE themes, version 1.0 2008-06-01 publication NGDC Deposited Data Citable Data dataCentre NERC_DDC otherRestrictions licenceOGL Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]" otherRestrictions 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 ©NERC [year]" English geoscientificInformation JPEG image (.jpg, .jpeg) Microsoft Word document (.docx) Text file (TXT) Microsoft Excel (CSV) Microsoft Excel Spreadsheet (.xlsx) Tab-delimited text (XYZ) MATLAB (M) Enquiries British Geological Survey United Kingdom not available distributor https://webapps.bgs.ac.uk/services/ngdc/accessions/index.html#item193189 WWW:DOWNLOAD-1.0-http--download Data download nonGeographicDataset non geographic dataset INSPIRE Implementing rules laying down technical arrangements for the interoperability and harmonisation of Geology 2011 publication See the referenced specification false 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 2010-12-08 publication See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF false : 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.