ASE database

Displaying rows 101-125 out of 594
Formula ✕ ads_site ✕ slab_E ✕ Number of atoms ✕ PBC ✕ str_E ✕ Calculator ✕ Age ✕ Maximum force ✕
Au72Na 1b -218.527 73 TTT -220.823 vasp 15M 0.009
Au72Mg 1b -218.527 73 TTT -220.273 vasp 15M 0.008
AlAu72 1b -218.527 73 TTT -222.069 vasp 15M 0.007
Au72Si 1b -218.527 73 TTT -223.274 vasp 15M 0.006
Au72P 1b -218.527 73 TTT -223.458 vasp 15M 0.009
Au72S 1b -218.527 73 TTT -223.028 vasp 15M 0.007
Au72Cl 1b -218.527 73 TTT -221.679 vasp 15M 0.009
Au72Ar 1b -218.527 73 TTT -218.551 vasp 15M 0.007
Au72H 0t -218.527 73 TTT -221.776 vasp 15M 0.006
Au72He 0t -218.527 73 TTT -218.530 vasp 15M 0.008
Au72Li 0t -218.527 73 TTT -221.011 vasp 15M 0.008
Au72Be 0t -218.527 73 TTT -220.240 vasp 15M 0.006
Au72B 0t -218.527 73 TTT -221.920 vasp 15M 0.005
Au72C 0t -218.527 73 TTT -222.605 vasp 15M 0.006
Au72N 0t -218.527 73 TTT -222.623 vasp 15M 0.008
Au72O 0t -218.527 73 TTT -222.603 vasp 15M 0.008
Au72F 0t -218.527 73 TTT -222.249 vasp 15M 0.007
Au72Ne 0t -218.527 73 TTT -218.546 vasp 15M 0.009
Au72Na 0t -218.527 73 TTT -220.649 vasp 15M 0.009
Au72Mg 0t -218.527 73 TTT -219.792 vasp 15M 0.009
AlAu72 0t -218.527 73 TTT -221.476 vasp 15M 0.010
Au72Si 0t -218.527 73 TTT -222.175 vasp 15M 0.006
Au72P 0t -218.527 73 TTT -222.119 vasp 15M 0.034
Au72S 0t -218.527 73 TTT -221.946 vasp 15M 0.010
Au72Cl 0t -218.527 73 TTT -221.439 vasp 15M 0.006