ASE database

ID Formula Calculator Charge str_E Maximum stress Volume
101 Au72Na vasp 0.000 -220.823 0.014 3649.858
102 Au72Mg vasp 0.000 -220.273 0.012 3649.858
103 AlAu72 vasp 0.000 -222.069 0.012 3649.858
104 Au72Si vasp 0.000 -223.274 0.012 3649.858
105 Au72P vasp 0.000 -223.458 0.013 3649.858
106 Au72S vasp 0.000 -223.028 0.013 3649.858
107 Au72Cl vasp 0.000 -221.679 0.013 3649.858
108 Au72Ar vasp 0.000 -218.551 0.013 3649.858
109 Au72H vasp 0.000 -221.776 0.013 3649.858
110 Au72He vasp 0.000 -218.530 0.013 3649.858
111 Au72Li vasp 0.000 -221.011 0.014 3649.858
112 Au72Be vasp 0.000 -220.240 0.013 3649.858
113 Au72B vasp 0.000 -221.920 0.013 3649.858
114 Au72C vasp 0.000 -222.605 0.013 3649.858
115 Au72N vasp 0.000 -222.623 0.013 3649.858
116 Au72O vasp 0.000 -222.603 0.013 3649.858
117 Au72F vasp 0.000 -222.249 0.012 3649.858
118 Au72Ne vasp 0.000 -218.546 0.013 3649.858
119 Au72Na vasp 0.000 -220.649 0.014 3649.858
120 Au72Mg vasp 0.000 -219.792 0.013 3649.858
121 AlAu72 vasp 0.000 -221.476 0.014 3649.858
122 Au72Si vasp 0.000 -222.175 0.014 3649.858
123 Au72P vasp 0.000 -222.119 0.013 3649.858
124 Au72S vasp 0.000 -221.946 0.013 3649.858
125 Au72Cl vasp 0.000 -221.439 0.012 3649.858