figshare
Browse

sorry, we can't preview this file

phonons.json.gz (448.9 kB)

phonons

Download (448.9 kB)
dataset
posted on 2019-09-04, 04:25 authored by Hacking MaterialsHacking Materials
Matbench v0.1 test dataset for predicting vibration properties from crystal structure. Original data retrieved from Petretto et al. Original calculations done via ABINIT in the harmonic approximation based on density functional perturbation theory. Removed entries having a formation energy (or energy above the convex hull) more than 150meV.

History