### Description

This repository contains the electronic band structures computed using `VASP` for ternary Heusler alloys reported in [this paper](https://www.sciencedirect.com/science/article/pii/S1359645425005981). The number of entries is 51,373. The band structure data is stored in a JSON format and can be easily loaded and processed using Python as detailed below.

The data is organized by compound type (full, inverse, half) and crystal structure (cubic, tetragonal).

- Band_json_full_cubic_241229.tar.xz: Full Heusler compounds in cubic structure
- Band_json_full_tetra_241229.tar.xz: Full Heusler compounds in tetragonal structure
- Band_json_inverse_cubic_241229.tar.xz: Inverse Heusler compounds in cubic structure
- Band_json_inverse_tetra_241229.tar.xz: Inverse Heusler compounds in tetragonal structure
- Band_json_half_cubic_241229.tar.xz: Half Heusler compounds in cubic structure
- Band_json_half_tetra_241229.tar.xz: Half Heusler compounds in tetragonal structure

#### Computational Details
- PREC = A; ENCUT = 520; ADDGRID = .True.; LASPH = .True.
- ISMEAR = 2; SIGMA = 0.05 for structural optimization.
- GGA-PBE functional is used for all calculations.
- No Spin-orbit coupling and no Hubbard U correction are considered.
- Pseudopotentials: default set of PBE_54 by pymatgen. For the complete list of the used pseudopotentials, please refer to pseudolist_Heuslerdb.txt.

#### Data Structure and Loading

The JSON files are created using `pymatgen` BandStructureSymmLine objects and serialized with `monty.serialization`. Each file is named as X2YZ_UUID.json where X2YZ represents the compound formula and UUID is a unique identifier. For the UUID, please refer to the [HeuslerDB webpage](https://www.nims.go.jp/group/spintheory/database/).

#### Decompression
The files are compressed using `tar` and `xz`. You can decompress them using the following
command in a Unix-like terminal:

```bash
tar xvJf Band_json_full_cubic_241229.tar.xz
```

#### Required Dependencies
To work with these files, you need to install the following Python packages:

```bash
pip install pymatgen monty
```

#### Loading Band Structure Data

To load and plot the band structure data, you can use the following Python code:

```python
import monty.serialization as ms
from pymatgen.electronic_structure.plotter import BSPlotter
import matplotlib.pyplot as plt
import sys

# Load the band structure data
bs = ms.loadfn('X2YZ_UUID.json')

plotter = BSPlotter(bs)
plotter.get_plot(zero_to_efermi=True)
plotter.show()
```