ASE database

Displaying rows 101-31 out of 31
Formula ✕ ads_E ✕ plane_index ✕ atom_E ✕ Age ✕ Calculator ✕ slab_E ✕ Dipole_val ✕ Energy ✕ Mass ✕ str_E ✕ Maximum force ✕ PBC ✕
Au72Na -2.072 110 -0.225 13M vasp -218.527 -6.067 -220.823 14204.583 -220.823 0.009 TTT
Au72Mg -1.742 110 -0.004 13M vasp -218.527 -3.492 -220.273 14205.898 -220.273 0.008 TTT
AlAu72 -3.248 110 -0.295 13M vasp -218.527 -1.522 -222.069 14208.575 -222.069 0.007 TTT
Au72Si -3.917 110 -0.830 13M vasp -218.527 -0.561 -223.274 14209.678 -223.274 0.006 TTT
Au72P -3.043 110 -1.888 13M vasp -218.527 0.405 -223.458 14212.567 -223.458 0.009 TTT
Au72S -3.556 110 -0.945 13M vasp -218.527 1.306 -223.028 14213.653 -223.028 0.007 TTT
Au72Cl -2.909 110 -0.243 13M vasp -218.527 1.286 -221.679 14217.043 -221.679 0.009 TTT
Au72Ar 0.002 110 -0.025 13M vasp -218.527 -0.163 -218.551 14221.541 -218.551 0.007 TTT
Au72H -2.132 110 -1.117 13M vasp -218.527 0.312 -221.776 14182.601 -221.776 0.006 TTT
Au72He -0.005 110 0.002 13M vasp -218.527 -0.024 -218.530 14185.596 -218.530 0.008 TTT
Au72Li -2.185 110 -0.299 13M vasp -218.527 -5.675 -221.011 14188.533 -221.011 0.008 TTT
Au72Be -1.673 110 -0.039 13M vasp -218.527 -1.886 -220.240 14190.605 -220.240 0.006 TTT
Au72B -3.045 110 -0.349 13M vasp -218.527 0.023 -221.920 14192.403 -221.920 0.005 TTT
Au72C -2.830 110 -1.248 13M vasp -218.527 0.775 -222.605 14193.604 -222.605 0.006 TTT
Au72N -0.972 110 -3.124 13M vasp -218.527 1.821 -222.623 14195.600 -222.623 0.008 TTT
Au72O -2.543 110 -1.533 13M vasp -218.527 2.735 -222.603 14197.592 -222.603 0.008 TTT
Au72F -3.298 110 -0.424 13M vasp -218.527 2.894 -222.249 14200.591 -222.249 0.007 TTT
Au72Ne -0.007 110 -0.013 13M vasp -218.527 -0.020 -218.546 14201.773 -218.546 0.009 TTT
Au72Na -1.897 110 -0.225 13M vasp -218.527 -6.877 -220.649 14204.583 -220.649 0.009 TTT
Au72Mg -1.261 110 -0.004 13M vasp -218.527 -3.881 -219.792 14205.898 -219.792 0.009 TTT
AlAu72 -2.655 110 -0.295 13M vasp -218.527 -2.381 -221.476 14208.575 -221.476 0.010 TTT
Au72Si -2.818 110 -0.830 13M vasp -218.527 -1.395 -222.175 14209.678 -222.175 0.006 TTT
Au72P -1.704 110 -1.888 13M vasp -218.527 0.382 -222.119 14212.567 -222.119 0.034 TTT
Au72S -2.475 110 -0.945 13M vasp -218.527 2.053 -221.946 14213.653 -221.946 0.010 TTT
Au72Cl -2.669 110 -0.243 13M vasp -218.527 2.575 -221.439 14217.043 -221.439 0.006 TTT