One, two and three component references from OQMD

GPAW calculations for 1, 2 and 3 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

hform

Heat of formation

eV/atom

oqmd_id

OQMD ID

How the data was created

Script for creating the database: create.py.