ASE database

ID Formula Volume atom_E Number of atoms Age distance Maximum stress Dipole_val Maximum force Energy slab_E
126 Au72Ar 3649.858 -0.025 73 13M 3.566 0.013 -0.163 0.010 -218.555 -218.527
127 Au45H 2322.637 -1.120 46 13M 0.774 0.014 -0.104 0.009 -141.912 -138.685
128 Au45He 2322.637 0.002 46 13M 3.648 0.015 -0.016 0.009 -138.731 -138.685
129 Au45Li 2322.637 -0.299 46 13M 1.967 0.015 -3.630 0.007 -141.636 -138.685
130 Au45Be 2322.637 -0.039 46 13M 1.201 0.013 -1.015 0.007 -141.723 -138.685
131 Au45B 2322.637 -0.349 46 13M 0.511 0.011 -0.111 0.009 -143.780 -138.685
132 Au45C 2322.637 -1.250 46 13M 0.514 0.011 -0.020 0.009 -144.527 -138.685
133 Au45N 2322.637 -3.120 46 13M 0.856 0.012 0.338 0.006 -144.187 -138.685
134 Au45O 2322.637 -1.530 46 13M 1.014 0.012 0.650 0.010 -143.540 -138.685
135 Au45F 2322.637 -0.424 46 13M 1.554 0.013 1.205 0.010 -142.249 -138.685
136 Au45Ne 2322.637 -0.013 46 13M 3.625 0.015 -0.009 0.009 -138.747 -138.685
137 Au45Na 2322.637 -0.225 46 13M 2.334 0.015 -5.167 0.009 -141.146 -138.685
138 Au45Mg 2322.637 -0.004 46 13M 1.893 0.013 -3.300 0.004 -140.579 -138.685
139 AlAu45 2322.637 -0.295 46 13M 1.708 0.013 -1.354 0.010 -142.301 -138.685
140 Au45Si 2322.637 -0.830 46 13M 1.527 0.013 -0.515 0.007 -143.667 -138.685
141 Au45P 2322.637 -1.890 46 13M 1.446 0.012 -0.046 0.011 -143.967 -138.685
142 Au45S 2322.637 -0.945 46 13M 1.516 0.012 0.293 0.008 -143.196 -138.685
143 Au45Cl 2322.637 -0.243 46 13M 1.975 0.013 0.783 0.006 -141.422 -138.685
144 Au45Ar 2322.637 -0.025 46 13M 3.751 0.015 -0.073 0.009 -138.753 -138.685
145 Au45H 2322.637 -1.117 46 13M 0.710 0.014 -0.109 0.005 -141.936 -138.685
146 Au45He 2322.637 0.002 46 13M 3.620 0.015 -0.017 0.010 -138.730 -138.685
147 Au45Li 2322.637 -0.299 46 13M 1.971 0.015 -3.625 0.008 -141.640 -138.685
148 Au45Be 2322.637 -0.039 46 13M 1.202 0.013 -1.007 0.007 -141.741 -138.685
149 Au45B 2322.637 -0.349 46 13M 0.625 0.011 -0.087 0.005 -143.821 -138.685
150 Au45C 2322.637 -1.248 46 13M 0.681 0.011 0.084 0.007 -144.626 -138.685