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.
