Structures and transport properties of supercritical KAlSi3O8–H2O fluids

Description

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.

Institutions

• University of Science and Technology of China

  Anhui, Hefei

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