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Data_Thesis

Welcome to the Data_Thesis repository! This repository contains the Density of States (DOS) and Bandstructure Plots (BANDS) data generated as part of Chapter 6 in the thesis titled "Design of Novel Magnetic Materials with the use of Machine Learning and High-Throughput Techniques".

Folder Structure

The data is organized into the following structure:

  • DOS: Contains Density of States (DOS) plots.

    • AF1: Antiferromagnetic Configuration 1.
    • AF2: Antiferromagnetic Configuration 2.
    • Tetragonal: Tetragonal Distorted Structures.

  • BANDS: Contains Bandstructure plots.

    • AF1: Antiferromagnetic Configuration 1.
    • AF2: Antiferromagnetic Configuration 2.
    • Tetragonal: Tetragonal Distorted Structures.

File Naming Convention DOS

The files follow a naming convention that provides information about each plot:

  • Format: Total_Dos_[Compound].T0001/2.[Prototype].[Metal/Not-metal].png

File Naming Convention BANDS

The files follow a naming convention that provides information about each plot:

  • Format: Bands_[Compound].T0001/2.[Prototype].png

For example: Total_Dos_HgMn_pvPd_pv.T0001.ABC2_metal corresponds to the compound Pd2Mn1Hg1 and is calculated to be a metal.