ASE database

ID Formula ads_site Charge PBC Username Maximum stress ads_E
26 Au54O 1b 0.000 TTT hecc 0.011 -3.356
27 Au54F 1b 0.000 TTT hecc 0.011 -3.390
28 Au54Ne 1b 0.000 TTT hecc 0.011 -0.008
29 Au54Na 1b 0.000 TTT hecc 0.011 -2.150
30 Au54Mg 1b 0.000 TTT hecc 0.012 -1.750
31 AlAu54 1b 0.000 TTT hecc 0.012 -3.303
32 Au54Si 1b 0.000 TTT hecc 0.012 -4.042
33 Au54P 1b 0.000 TTT hecc 0.011 -3.107
34 Au54S 1b 0.000 TTT hecc 0.011 -3.427
35 Au54Cl 1b 0.000 TTT hecc 0.011 -2.748
36 Au54Ar 1b 0.000 TTT hecc 0.011 -0.004
37 Au54H 0t 0.000 TTT hecc 0.011 -1.953
38 Au54He 0t 0.000 TTT hecc 0.011 -0.005
39 Au54Li 0t 0.000 TTT hecc 0.011 -2.265
40 Au54Be 0t 0.000 TTT hecc 0.011 -1.631
41 Au54B 0t 0.000 TTT hecc 0.011 -2.999
42 Au54C 0t 0.000 TTT hecc 0.011 -2.695
43 Au54N 0t 0.000 TTT hecc 0.011 -0.767
44 Au54O 0t 0.000 TTT hecc 0.010 -2.278
45 Au54F 0t 0.000 TTT hecc 0.010 -3.022
46 Au54Ne 0t 0.000 TTT hecc 0.011 -0.004
47 Au54Na 0t 0.000 TTT hecc 0.011 -1.952
48 Au54Mg 0t 0.000 TTT hecc 0.011 -1.273
49 AlAu54 0t 0.000 TTT hecc 0.011 -2.745
50 Au54Si 0t 0.000 TTT hecc 0.011 -2.884