📄️ Structure Ordering
Example: NaSiCON $\ce{NaxZr2SiP{4-x}O_{12}}$(x = 1-4)
📄️ CASM Tutorial
- Cluster expansion (CE) model//pubs.acs.org/doi/10.1021/acs.chemmater.0c02695
📄️ Practical procedure using CASM
1. Create prim.json file -> this file contains structural information about the primitive cell (we usually use exp cell) and initialize project:
📄️ Install CASM 0.3.x
This is the easiest way to install CASM from source. We first install original CASM using Anaconda from their repository. This will install all dependencies, which is very hard to install manually. Then we uninstall the CASM from repository and reinstall our own version of CASM locally.
📄️ Monte Carlo simulation using CASM
- Use exe_T.sh to generate a monte.json and execute Monte Carlo