ASE database

ID Formula atom_E ads_E ads_site Maximum force Maximum stress
101 Au72Na -0.225 -2.072 1b 0.009 0.014
102 Au72Mg -0.004 -1.742 1b 0.008 0.012
103 AlAu72 -0.295 -3.248 1b 0.007 0.012
104 Au72Si -0.830 -3.917 1b 0.006 0.012
105 Au72P -1.888 -3.043 1b 0.009 0.013
106 Au72S -0.945 -3.556 1b 0.007 0.013
107 Au72Cl -0.243 -2.909 1b 0.009 0.013
108 Au72Ar -0.025 0.002 1b 0.007 0.013
109 Au72H -1.117 -2.132 0t 0.006 0.013
110 Au72He 0.002 -0.005 0t 0.008 0.013
111 Au72Li -0.299 -2.185 0t 0.008 0.014
112 Au72Be -0.039 -1.673 0t 0.006 0.013
113 Au72B -0.349 -3.045 0t 0.005 0.013
114 Au72C -1.248 -2.830 0t 0.006 0.013
115 Au72N -3.124 -0.972 0t 0.008 0.013
116 Au72O -1.533 -2.543 0t 0.008 0.013
117 Au72F -0.424 -3.298 0t 0.007 0.012
118 Au72Ne -0.013 -0.007 0t 0.009 0.013
119 Au72Na -0.225 -1.897 0t 0.009 0.014
120 Au72Mg -0.004 -1.261 0t 0.009 0.013
121 AlAu72 -0.295 -2.655 0t 0.010 0.014
122 Au72Si -0.830 -2.818 0t 0.006 0.014
123 Au72P -1.888 -1.704 0t 0.034 0.013
124 Au72S -0.945 -2.475 0t 0.010 0.013
125 Au72Cl -0.243 -2.669 0t 0.006 0.012