ASE database

ID Formula Maximum force PBC Maximum stress atom_E Charge str_E Energy
26 Au54O 0.008 TTT 0.011 -1.533 0.000 -169.953 -169.953
27 Au54F 0.007 TTT 0.011 -0.424 0.000 -168.878 -168.878
28 Au54Ne 0.009 TTT 0.011 -0.013 0.000 -165.084 -165.084
29 Au54Na 0.007 TTT 0.011 -0.225 0.000 -167.438 -167.438
30 Au54Mg 0.010 TTT 0.012 -0.004 0.000 -166.817 -166.817
31 AlAu54 0.010 TTT 0.012 -0.295 0.000 -168.662 -168.662
32 Au54Si 0.004 TTT 0.012 -0.830 0.000 -169.936 -169.936
33 Au54P 0.009 TTT 0.011 -1.888 0.000 -170.059 -170.059
34 Au54S 0.005 TTT 0.011 -0.945 0.000 -169.436 -169.436
35 Au54Cl 0.005 TTT 0.011 -0.243 0.000 -168.055 -168.055
36 Au54Ar 0.008 TTT 0.011 -0.025 0.000 -165.093 -165.093
37 Au54H 0.009 TTT 0.011 -1.117 0.000 -168.134 -168.134
38 Au54He 0.008 TTT 0.011 0.002 0.000 -165.067 -165.067
39 Au54Li 0.005 TTT 0.011 -0.299 0.000 -167.627 -167.627
40 Au54Be 0.007 TTT 0.011 -0.039 0.000 -166.735 -166.735
41 Au54B 0.007 TTT 0.011 -0.349 0.000 -168.412 -168.412
42 Au54C 0.010 TTT 0.011 -1.248 0.000 -169.007 -169.007
43 Au54N 0.005 TTT 0.011 -3.124 0.000 -168.955 -168.955
44 Au54O 0.009 TTT 0.010 -1.533 0.000 -168.874 -168.874
45 Au54F 0.008 TTT 0.010 -0.424 0.000 -168.510 -168.510
46 Au54Ne 0.007 TTT 0.011 -0.013 0.000 -165.081 -165.081
47 Au54Na 0.008 TTT 0.011 -0.225 0.000 -167.240 -167.240
48 Au54Mg 0.010 TTT 0.011 -0.004 0.000 -166.341 -166.341
49 AlAu54 0.008 TTT 0.011 -0.295 0.000 -168.104 -168.104
50 Au54Si 0.007 TTT 0.011 -0.830 0.000 -168.778 -168.778