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
ns Number of species  
u PBE+U?  

How the data was created

The raw data comes from the SI here:

https://journals.aps.org/prb/supplemental/10.1103/PhysRevB.96.024104

The 1 and 2 component systems on the convex hull were extracted with these two scripts: bin.py and prepare.py. GPAW calculations were done with this script: run.py.