ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ Volume ✕ atom_E ✕ Number of atoms ✕ Age ✕ distance ✕ Maximum stress ✕ Dipole_val ✕ Maximum force ✕ Energy ✕ slab_E ✕ Charge ✕ plane_index ✕ PBC ✕ ads_site ✕ Mass ✕
1 Au54H 2654.442 -1.117 55 13M 0.464 0.012 -0.123 0.008 -168.070 -165.064 0.000 100 TTT 2f 10637.203
2 Au54He 2654.442 0.002 55 13M 3.597 0.011 -0.011 0.006 -165.069 -165.064 0.000 100 TTT 2f 10640.197
3 Au54Li 2654.442 -0.299 55 13M 1.620 0.011 -2.696 0.008 -168.230 -165.064 0.000 100 TTT 2f 10643.135
4 Au54Be 2654.442 -0.039 55 13M 0.461 0.010 -0.238 0.008 -169.147 -165.064 0.000 100 TTT 2f 10645.207
5 Au54B 2654.442 -0.349 55 13M 0.094 0.011 -0.022 0.008 -171.055 -165.064 0.000 100 TTT 2f 10647.005
6 Au54C 2654.442 -1.248 55 13M 0.055 0.011 0.044 0.009 -171.207 -165.064 0.000 100 TTT 2f 10648.206
7 Au54N 2654.442 -3.124 55 13M 0.748 0.011 0.360 0.008 -170.577 -165.064 0.000 100 TTT 2f 10650.202
8 Au54O 2654.442 -1.533 55 13M 0.843 0.011 0.594 0.009 -169.926 -165.064 0.000 100 TTT 2f 10652.194
9 Au54F 2654.442 -0.424 55 13M 1.259 0.011 1.029 0.005 -168.695 -165.064 0.000 100 TTT 2f 10655.193
10 Au54Ne 2654.442 -0.013 55 13M 3.424 0.011 -0.012 0.010 -165.085 -165.064 0.000 100 TTT 2f 10656.374
11 Au54Na 2654.442 -0.225 55 13M 2.111 0.011 -4.669 0.005 -167.652 -165.064 0.000 100 TTT 2f 10659.184
12 Au54Mg 2654.442 -0.004 55 13M 1.410 0.010 -2.555 0.010 -167.509 -165.064 0.000 100 TTT 2f 10660.500
13 AlAu54 2654.442 -0.295 55 13M 0.934 0.010 -0.805 0.010 -169.611 -165.064 0.000 100 TTT 2f 10663.176
14 Au54Si 2654.442 -0.830 55 13M 0.866 0.010 -0.276 0.006 -170.944 -165.064 0.000 100 TTT 2f 10664.280
15 Au54P 2654.442 -1.888 55 13M 1.150 0.011 0.008 0.006 -171.031 -165.064 0.000 100 TTT 2f 10667.168
16 Au54S 2654.442 -0.945 55 13M 1.251 0.011 0.191 0.007 -169.906 -165.064 0.000 100 TTT 2f 10668.255
17 Au54Cl 2654.442 -0.243 55 13M 1.721 0.011 0.752 0.010 -167.868 -165.064 0.000 100 TTT 2f 10671.645
18 Au54Ar 2654.442 -0.025 55 13M 3.651 0.011 -0.077 0.006 -165.095 -165.064 0.000 100 TTT 2f 10676.143
19 Au54H 2654.442 -1.117 55 13M 0.885 0.011 -0.004 0.010 -168.428 -165.064 0.000 100 TTT 1b 10637.203
20 Au54He 2654.442 0.002 55 13M 3.568 0.011 -0.017 0.009 -165.069 -165.064 0.000 100 TTT 1b 10640.197
21 Au54Li 2654.442 -0.299 55 13M 1.954 0.012 -3.955 0.009 -167.904 -165.064 0.000 100 TTT 1b 10643.135
22 Au54Be 2654.442 -0.039 55 13M 1.213 0.012 -1.093 0.009 -167.816 -165.064 0.000 100 TTT 1b 10645.207
23 Au54B 2654.442 -0.349 55 13M 0.861 0.011 -0.008 0.009 -169.754 -165.064 0.000 100 TTT 1b 10647.005
24 Au54C 2654.442 -1.248 55 13M 1.062 0.011 0.475 0.006 -170.497 -165.064 0.000 100 TTT 1b 10648.206
25 Au54N 2654.442 -3.124 55 13M 1.146 0.011 0.930 0.010 -170.360 -165.064 0.000 100 TTT 1b 10650.202