ASE database

ID Formula Calculator Charge Mass distance PBC Magnetic moment
76 Au72Be vasp 0.000 14190.605 0.376 TTT 0.000
77 Au72B vasp 0.000 14192.403 0.004 TTT 0.000
78 Au72C vasp 0.000 14193.604 -0.057 TTT 0.000
79 Au72N vasp 0.000 14195.600 1.019 TTT 0.000
80 Au72O vasp 0.000 14197.592 1.128 TTT -0.000
81 Au72F vasp 0.000 14200.591 1.287 TTT 0.000
82 Au72Ne vasp 0.000 14201.773 3.219 TTT 0.000
83 Au72Na vasp 0.000 14204.583 1.783 TTT -0.000
84 Au72Mg vasp 0.000 14205.898 1.048 TTT -0.000
85 AlAu72 vasp 0.000 14208.575 0.555 TTT 0.000
86 Au72Si vasp 0.000 14209.678 0.496 TTT -0.000
87 Au72P vasp 0.000 14212.567 0.638 TTT -0.000
88 Au72S vasp 0.000 14213.653 1.456 TTT -0.000
89 Au72Cl vasp 0.000 14217.043 1.702 TTT -0.000
90 Au72Ar vasp 0.000 14221.541 3.199 TTT -0.000
91 Au72H vasp 0.000 14182.601 1.011 TTT 0.000
92 Au72He vasp 0.000 14185.596 3.531 TTT 0.000
93 Au72Li vasp 0.000 14188.533 2.014 TTT -0.000
94 Au72Be vasp 0.000 14190.605 0.794 TTT -0.000
95 Au72B vasp 0.000 14192.403 -1.286 TTT -0.000
96 Au72C vasp 0.000 14193.604 0.883 TTT -0.000
97 Au72N vasp 0.000 14195.600 1.085 TTT 0.000
98 Au72O vasp 0.000 14197.592 1.199 TTT -0.000
99 Au72F vasp 0.000 14200.591 1.545 TTT -0.000
100 Au72Ne vasp 0.000 14201.773 3.558 TTT -0.000