ASE database

ID Formula atom_E Energy Calculator ads_E Volume
76 Au72Be -0.039 -222.247 vasp -3.681 3649.858
77 Au72B -0.349 -224.037 vasp -5.161 3649.858
78 Au72C -1.248 -224.356 vasp -4.581 3649.858
79 Au72N -3.124 -223.581 vasp -1.930 3649.858
80 Au72O -1.533 -223.229 vasp -3.169 3649.858
81 Au72F -0.424 -222.245 vasp -3.294 3649.858
82 Au72Ne -0.013 -218.548 vasp -0.009 3649.858
83 Au72Na -0.225 -221.145 vasp -2.393 3649.858
84 Au72Mg -0.004 -220.986 vasp -2.455 3649.858
85 AlAu72 -0.295 -222.861 vasp -4.039 3649.858
86 Au72Si -0.830 -223.955 vasp -4.598 3649.858
87 Au72P -1.888 -223.843 vasp -3.429 3649.858
88 Au72S -0.945 -222.907 vasp -3.435 3649.858
89 Au72Cl -0.243 -221.497 vasp -2.727 3649.858
90 Au72Ar -0.025 -218.552 vasp 0.000 3649.858
91 Au72H -1.117 -221.957 vasp -2.313 3649.858
92 Au72He 0.002 -218.530 vasp -0.005 3649.858
93 Au72Li -0.299 -221.258 vasp -2.432 3649.858
94 Au72Be -0.039 -221.998 vasp -3.432 3649.858
95 Au72B -0.349 -224.163 vasp -5.288 3649.858
96 Au72C -1.248 -224.114 vasp -4.339 3649.858
97 Au72N -3.124 -223.914 vasp -2.263 3649.858
98 Au72O -1.533 -223.523 vasp -3.463 3649.858
99 Au72F -0.424 -222.402 vasp -3.451 3649.858
100 Au72Ne -0.013 -218.547 vasp -0.007 3649.858