Electronic DOS Files

This page provides access to electronic density of states (DOS) files from the DXMag HeuslerDB. These files contain detailed electronic DOS data for Heusler compounds in JSON format.

← Back to Main Database

Available DOS Files

Note: These files contain electronic density of states data for different Heusler compound types and crystal structures. The data is organized by compound type (full, inverse, half) and crystal structure (cubic, tetragonal).

File Name	Structure Type	Description	File Size	Download
PDOS_json_full_cubic_241229	Full Heusler - Cubic	Electronic DOS for full Heusler compounds in cubic structure	588 MB	Download
PDOS_json_full_tetra_241229	Full Heusler - Tetragonal	Electronic DOS for full Heusler compounds in tetragonal structure	574 MB	Download
PDOS_json_inverse_cubic_241229	Inverse Heusler - Cubic	Electronic DOS for inverse Heusler compounds in cubic structure	672 GB	Download
PDOS_json_inverse_tetra_241229	Inverse Heusler - Tetragonal	Electronic DOS for inverse Tetragonal compounds in tetragonal structure	720 MB	Download
PDOS_json_half_cubic_241229	Half Heusler - Cubic	Electronic DOS for half Heusler compounds in cubic structure	553 MB	Download
PDOS_json_half_tetra_241229	Half Heusler - Tetragonal	Electronic DOS for half Heusler compounds in tetragonal structure	467 MB	Download

File Format

Each archive contains electronic density of states data in JSON format:

Each compound's DOS data is stored in individual JSON files
The data includes energy (eV) vs density of states (states/eV) arrays
For spin-polarized calculations, both spin-up and spin-down DOS are provided
Total DOS and partial DOS (per atom/orbital) may be included depending on the dataset

Archive Decompression

After downloading the tar.xz archive, you can decompress it using the following command in a Unix-like terminal:

tar -xvJf PDOS_json_full_cubic_241229.tar.xz

Data Structure and Loading

The JSON files are created using pymatgen CompleteDos 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.

Loading DOS Data

To load and analyze the DOS data, you can use the following Python code:

import monty.serialization as ms
from pymatgen.electronic_structure.core import Spin, OrbitalType

# Load the DOS data (returns a pymatgen CompleteDos object)
dos = ms.loadfn('X2YZ_UUID.json')

# Get total DOS
total_dos = dos.get_densities()  # total DOS
# For spin-polarized systems:
# total_dos = (dos.get_densities(Spin.up), dos.get_densities(Spin.down))

# Get energy grid relative to the Fermi level
energies = dos.energies - dos.efermi

# Get spd-decomposed DOS
spd_dos = dos.get_spd_dos()
dos_s = spd_dos[OrbitalType.s]
projected_dos_s = dos_s.get_densities()

# Similarly for p and d orbitals:
dos_p = spd_dos[OrbitalType.p]
dos_d = spd_dos[OrbitalType.d]
projected_dos_p = dos_p.get_densities()
projected_dos_d = dos_d.get_densities()

Required Dependencies

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

pip install pymatgen monty

Data Organization

The CompleteDos object contains:

Total DOS: Overall density of states for the compound
Projected DOS: DOS projected onto atomic orbitals (s, p, d, f)
Site-specific DOS: DOS for individual atomic sites
Energy grid: Energy values (typically referenced to the Fermi level)
Fermi energy: The Fermi level of the system

Example Analysis

Here's a complete example to plot the total DOS:

import matplotlib.pyplot as plt
import monty.serialization as ms

# Load DOS data
dos = ms.loadfn('X2YZ_UUID.json')

# Get energies relative to Fermi level
energies = dos.energies - dos.efermi

# Get total DOS
total_dos = dos.get_densities()

# Plot
plt.figure(figsize=(8, 6))
plt.plot(energies, total_dos)
plt.xlabel('Energy (eV)')
plt.ylabel('DOS (states/eV)')
plt.title('Total Density of States')
plt.axvline(x=0, color='r', linestyle='--', label='Fermi Level')
plt.legend()
plt.grid(True, alpha=0.3)
plt.show()

Usage and Citation

When using these datasets for research or other purposes, please cite the appropriate publications listed in the References section of the main database page. All data is published under the CC BY 4.0 license.