ASE database

ID Formula atom_E Calculator ads_site Maximum stress Energy
26 Au54O -1.533 vasp 1b 0.011 -169.953
27 Au54F -0.424 vasp 1b 0.011 -168.878
28 Au54Ne -0.013 vasp 1b 0.011 -165.084
29 Au54Na -0.225 vasp 1b 0.011 -167.438
30 Au54Mg -0.004 vasp 1b 0.012 -166.817
31 AlAu54 -0.295 vasp 1b 0.012 -168.662
32 Au54Si -0.830 vasp 1b 0.012 -169.936
33 Au54P -1.888 vasp 1b 0.011 -170.059
34 Au54S -0.945 vasp 1b 0.011 -169.436
35 Au54Cl -0.243 vasp 1b 0.011 -168.055
36 Au54Ar -0.025 vasp 1b 0.011 -165.093
37 Au54H -1.117 vasp 0t 0.011 -168.134
38 Au54He 0.002 vasp 0t 0.011 -165.067
39 Au54Li -0.299 vasp 0t 0.011 -167.627
40 Au54Be -0.039 vasp 0t 0.011 -166.735
41 Au54B -0.349 vasp 0t 0.011 -168.412
42 Au54C -1.248 vasp 0t 0.011 -169.007
43 Au54N -3.124 vasp 0t 0.011 -168.955
44 Au54O -1.533 vasp 0t 0.010 -168.874
45 Au54F -0.424 vasp 0t 0.010 -168.510
46 Au54Ne -0.013 vasp 0t 0.011 -165.081
47 Au54Na -0.225 vasp 0t 0.011 -167.240
48 Au54Mg -0.004 vasp 0t 0.011 -166.341
49 AlAu54 -0.295 vasp 0t 0.011 -168.104
50 Au54Si -0.830 vasp 0t 0.011 -168.778