ASE database

Displaying rows 51-31 out of 31
Formula ✕ ads_E ✕ plane_index ✕ atom_E ✕ Age ✕ Calculator ✕ slab_E ✕ Dipole_val ✕ Energy ✕ Mass ✕ str_E ✕ Maximum force ✕ PBC ✕
Au54P -1.663 100 -1.888 13M vasp -165.064 0.133 -168.614 10667.168 -168.614 0.004 TTT
Au54S -2.279 100 -0.945 13M vasp -165.064 1.591 -168.287 10668.255 -168.287 0.009 TTT
Au54Cl -2.402 100 -0.243 13M vasp -165.064 2.287 -167.708 10671.645 -167.708 0.008 TTT
Au54Ar -0.003 100 -0.025 13M vasp -165.064 -0.102 -165.092 10676.143 -165.092 0.005 TTT
Au72H -1.683 110 -1.117 13M vasp -218.527 -0.181 -221.327 14182.601 -221.327 0.010 TTT
Au72He -0.005 110 0.002 13M vasp -218.527 -0.016 -218.530 14185.596 -218.530 0.008 TTT
Au72Li -2.954 110 -0.299 13M vasp -218.527 -1.996 -221.779 14188.533 -221.779 0.010 TTT
Au72Be -3.785 110 -0.039 13M vasp -218.527 -0.158 -222.351 14190.605 -222.351 0.007 TTT
Au72B -5.089 110 -0.349 13M vasp -218.527 0.170 -223.965 14192.403 -223.965 0.009 TTT
Au72C -4.383 110 -1.248 13M vasp -218.527 0.284 -224.158 14193.604 -224.158 0.009 TTT
Au72N -2.009 110 -3.124 13M vasp -218.527 0.438 -223.660 14195.600 -223.660 0.007 TTT
Au72O -2.954 110 -1.533 13M vasp -218.527 0.578 -223.013 14197.592 -223.013 0.008 TTT
Au72F -3.008 110 -0.424 13M vasp -218.527 1.101 -221.958 14200.591 -221.958 0.010 TTT
Au72Ne -0.008 110 -0.013 13M vasp -218.527 -0.007 -218.548 14201.773 -218.548 0.008 TTT
Au72Na -2.503 110 -0.225 13M vasp -218.527 -3.683 -221.255 14204.583 -221.255 0.006 TTT
Au72Mg -2.706 110 -0.004 13M vasp -218.527 -1.984 -221.237 14205.898 -221.237 0.005 TTT
AlAu72 -4.343 110 -0.295 13M vasp -218.527 -0.572 -223.165 14208.575 -223.165 0.005 TTT
Au72Si -4.977 110 -0.830 13M vasp -218.527 -0.022 -224.334 14209.678 -224.334 0.007 TTT
Au72P -3.831 110 -1.888 13M vasp -218.527 0.189 -224.246 14212.567 -224.246 0.009 TTT
Au72S -3.509 110 -0.945 13M vasp -218.527 0.303 -222.981 14213.653 -222.981 0.005 TTT
Au72Cl -2.405 110 -0.243 13M vasp -218.527 1.191 -221.174 14217.043 -221.174 0.010 TTT
Au72Ar -0.002 110 -0.025 13M vasp -218.527 -0.072 -218.555 14221.541 -218.555 0.007 TTT
Au72H -1.957 110 -1.117 13M vasp -218.527 -0.028 -221.601 14182.601 -221.601 0.009 TTT
Au72He -0.005 110 0.002 13M vasp -218.527 -0.021 -218.530 14185.596 -218.530 0.010 TTT
Au72Li -2.846 110 -0.299 13M vasp -218.527 -2.222 -221.672 14188.533 -221.672 0.010 TTT