One and two component references from OQMD

GPAW calculations for 1 and 2 component systems from convex hull of the OQMD database:

Please reference the following work if you use any of this data:

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

Saal, J. E., Kirklin, S., Aykol, M., Meredig, B., and Wolverton, C.

JOM 65, 1501-1509 (2013)

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

Kirklin, S., Saal, J.E., Meredig, B., Thompson, A., Doak, J.W., Aykol, M., Rühl, S. and Wolverton, C.

npj Computational Materials 1, 15010 (2015)

Key-value pairs

key

description

unit

de

Heat of formation

eV/atom

emag

Magnetization energy

eV/atom

name

Name

niggli

Niggli-reduced?

ns

Number of species

oqmd_bandgap

oqmd_delta_e

oqmd_energy_pa

oqmd_id

OQMD-ID

oqmd_prototype

oqmd_stability

u

PBE+U?

uid

Unique ID

How the data was created

The raw data comes from the SI here:

  1. The 1 and 2 component systems on the convex hull are extracted with this script: extract_from_si.py.

  2. Find the systems on the hull: bin.py.

  3. Choose systems to calculate with GPAW: prepare.py.

  4. GPAW calculations are done with this script: run.py.

  5. Script for creating the database: collect.py.