Research Data For "Structure and Interactions at the Mg(0001)/Water Interface: An ab initio Study" Paper

<p>This folder contains data used in the paper &quot;Structure and Interactions at the Mg/Water Interface: An ab initio Study&quot;. Some details on the structure are as follows:</p> <p>The folder &quot;figures&quot; contains data to create various figures in the main paper.</p> <p>The folder &quot;md_traj&quot; contains the molecular dynamics trajectory. The file &quot;traj.exyz&quot; is a standard format which can be opened with various software. &quot;traj.json&quot; contains the same information in an in-house format used by the author. The &quot;thermo_data.json&quot; contains various thermodynamics properties over the simulation, such as temperatures and kinetic energies. Units are femtoseconds, Angstrom, electron-volts and Kelvin.</p> <p>The folders &quot;mg_plus_clusters&quot;/&quot;mg_plus_monomer&quot;/&quot;misc_reference_structs&quot; contain geometries for various structures used in the paper (in *.exyz format). These also contain *.json files; these contain information on how the calculations were carried out in a format used by the author (they are small files primarily included for the benefit of the author).</p> <p>&nbsp;</p>