ASE database

Formula Energy Maximum stress Magnetic moment Number of atoms Charge ads_site
Au45N -144.417 0.012 -0.000 46 0.000 3h
Au45O -143.780 0.011 -0.000 46 0.000 3h
Au45F -142.326 0.012 0.000 46 0.000 3h
Au45Ne -138.747 0.015 0.000 46 0.000 3h
Au45Na -141.145 0.015 -0.000 46 0.000 3h
Au45Mg -140.578 0.014 0.000 46 0.000 3h
AlAu45 -142.336 0.013 0.000 46 0.000 3h
Au45Si -143.770 0.013 0.000 46 0.000 3h
Au45P -144.134 0.012 0.000 46 0.000 3h
Au45S -143.378 0.011 -0.000 46 0.000 3h
Au45Cl -141.464 0.012 0.000 46 0.000 3h
Au45Ar -138.748 0.015 0.000 46 0.000 3h
Au45H -141.898 0.014 0.000 46 0.000 1b
Au45He -138.730 0.015 -0.000 46 0.000 1b
Au45Li -141.601 0.015 0.000 46 0.000 1b
Au45Be -141.667 0.014 0.000 46 0.000 1b
Au45B -143.820 0.011 0.000 46 0.000 1b
Au45C -144.625 0.012 -0.000 46 0.000 1b
Au45N -144.416 0.012 0.000 46 0.000 1b
Au45O -143.778 0.011 -0.000 46 0.000 1b
Au45F -142.323 0.012 0.000 46 0.000 1b
Au45Ne -138.747 0.015 0.000 46 0.000 1b
Au45Na -141.123 0.015 0.000 46 0.000 1b
Au45Mg -140.532 0.014 -0.000 46 0.000 1b
AlAu45 -142.335 0.013 0.000 46 0.000 1b