MPtrj_2022.9_full

https://doi.org/10.6084/m9.figshare.23713842.v2<br>from jarvis.db.jsonutils import loadjson,dumpjsonfrom pymatgen.core.structure import Structurefrom jarvis.core.atoms import pmg_to_atomsd=loadjson('MPtrj_2022.9_full.json')mpids=list(d.keys())mem=[]for i in mpids: tmp=d[i] for j,k in tmp.items(): info={} info['jid']=j info['total_energy']=k['energy_per_atom'] info['forces']=k['force'] info['stresses']=k['stress'] info['atoms']=pmg_to_atoms(Structure.from_dict(k['structure'])).to_dict() info['magmom']=k['magmom'] mem.append(info)dumpjson(data=mem,filename='chgnet_mptraj.json')<br>