Structures and transport properties of supercritical KAlSi3O8–H2O fluids
收藏NIAID Data Ecosystem2026-05-10 收录
下载链接：
https://data.mendeley.com/datasets/r9cnmwvb4f
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资源简介：
This dataset contains the processed trajectories of Ab Initio Molecular Dynamics (AIMD) simulations of the $KAlSi_3O_8-H_2O$ (potassium feldspar - water) system. The simulations cover a temperature range from 3000 K to 5000 K and water contents from 0 wt% to 69 wt%.
Due to the large size of the raw OUTCAR files, this repository provides processed data in a more accessible format:
Processed_Trajectories/: Contains .extxyz files for each condition. These files include atomic coordinates, forces, and total energies.
Note: Trajectories have been downsampled (every 10th step) to reduce file size.
创建时间：
2026-02-11
