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| Main Author: | |
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| Format: | Recurso digital |
| Language: | English |
| Published: |
Zenodo
2025
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| Subjects: | |
| Online Access: | https://doi.org/10.5281/zenodo.16400603 |
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Table of Contents:
- <p><span>This dataset contains the complete atomic trajectories from the </span><span>ab initio</span><span> molecular dynamics (AIMD) simulations presented in the article </span><span>"Chemical speciation and structure of kimberlite melts from ab initio molecular dynamics simulations"</span><span>. The data encompasses NVT simulations of five distinct kimberlite melt compositions (dry, carbon-poor, carbon-rich, water-poor, and water-rich).</span></p> <p><span>The raw trajectory data were generated using the Vienna Ab initio Simulation Package (VASP). The full, un-parsed simulation outputs are contained in standard VASP </span><span>OUTCAR</span><span> files. </span><span>For ease of use and significantly reduced file size, the large </span><span>OUTCAR</span><span> files have been parsed into the more compact and standardized </span><strong><span>umd.dat</span></strong><span> format. This format is natively compatible with the </span><strong><span>magmatomix/umd </span></strong><span>software package, a suite of open-source python scripts that can be found in a github repository https://github.com/rcaracas/MAGMATOMIX-UMD_package.<br></span><span>The purpose of this dataset is to provide the research community with direct access to the simulation outputs, enabling re-analysis, visualization, calculation of additional properties (e.g., transport coefficients), and further research building upon these results.</span></p>