# Fileset

[README.md](https://mdr.nims.go.jp/filesets/aefdb7c5-8236-4eda-ae52-f36072e417d4/download)

## Creator

[Terumasa Tadano](https://orcid.org/0000-0002-8132-2161)

## Rights

[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[HeuslerDB_elecBand_ver1.0](https://mdr.nims.go.jp/datasets/879e035b-078f-47d8-8d19-a05ef9274ac4)

## Fulltext

### DescriptionThis 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 LoadingThe 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/).#### DecompressionThe files are compressed using `tar` and `xz`. You can decompress them using the followingcommand in a Unix-like terminal:```bashtar xvJf Band_json_full_cubic_241229.tar.xz```#### Required DependenciesTo work with these files, you need to install the following Python packages:```bashpip install pymatgen monty```#### Loading Band Structure DataTo load and plot the band structure data, you can use the following Python code:```pythonimport monty.serialization as msfrom pymatgen.electronic_structure.plotter import BSPlotterimport matplotlib.pyplot as pltimport sys# Load the band structure databs = ms.loadfn('X2YZ_UUID.json')plotter = BSPlotter(bs)plotter.get_plot(zero_to_efermi=True)plotter.show()```