ASE database

Displaying rows 51-75 out of 594
Formula ✕ Magnetic moment ✕ PBC ✕ Energy ✕ ads_E ✕ Username ✕ atom_E ✕ Maximum force ✕
Au54P -0.002 TTT -168.614 -1.663 hecc -1.888 0.004
Au54S -0.000 TTT -168.287 -2.279 hecc -0.945 0.009
Au54Cl -0.000 TTT -167.708 -2.402 hecc -0.243 0.008
Au54Ar 0.000 TTT -165.092 -0.003 hecc -0.025 0.005
Au72H 0.000 TTT -221.327 -1.683 hecc -1.117 0.010
Au72He 0.000 TTT -218.530 -0.005 hecc 0.002 0.008
Au72Li -0.000 TTT -221.779 -2.954 hecc -0.299 0.010
Au72Be 0.000 TTT -222.351 -3.785 hecc -0.039 0.007
Au72B 0.000 TTT -223.965 -5.089 hecc -0.349 0.009
Au72C -0.000 TTT -224.158 -4.383 hecc -1.248 0.009
Au72N 0.000 TTT -223.660 -2.009 hecc -3.124 0.007
Au72O -0.000 TTT -223.013 -2.954 hecc -1.533 0.008
Au72F -0.000 TTT -221.958 -3.008 hecc -0.424 0.010
Au72Ne 0.000 TTT -218.548 -0.008 hecc -0.013 0.008
Au72Na 0.000 TTT -221.255 -2.503 hecc -0.225 0.006
Au72Mg -0.000 TTT -221.237 -2.706 hecc -0.004 0.005
AlAu72 -0.000 TTT -223.165 -4.343 hecc -0.295 0.005
Au72Si 0.000 TTT -224.334 -4.977 hecc -0.830 0.007
Au72P -0.000 TTT -224.246 -3.831 hecc -1.888 0.009
Au72S 0.000 TTT -222.981 -3.509 hecc -0.945 0.005
Au72Cl 0.000 TTT -221.174 -2.405 hecc -0.243 0.010
Au72Ar 0.000 TTT -218.555 -0.002 hecc -0.025 0.007
Au72H 0.000 TTT -221.601 -1.957 hecc -1.117 0.009
Au72He -0.000 TTT -218.530 -0.005 hecc 0.002 0.010
Au72Li 0.000 TTT -221.672 -2.846 hecc -0.299 0.010