ASE database

Displaying rows 26-50 out of 594
↓ ID ✕ Formula ✕ Number of atoms ✕ ads_site ✕ ads_E ✕ Calculator ✕ PBC ✕ Dipole_val ✕
26 Au54O 55 1b -3.356 vasp TTT 1.316
27 Au54F 55 1b -3.390 vasp TTT 1.353
28 Au54Ne 55 1b -0.008 vasp TTT -0.015
29 Au54Na 55 1b -2.150 vasp TTT -5.551
30 Au54Mg 55 1b -1.750 vasp TTT -3.232
31 AlAu54 55 1b -3.303 vasp TTT -1.327
32 Au54Si 55 1b -4.042 vasp TTT -0.547
33 Au54P 55 1b -3.107 vasp TTT 0.123
34 Au54S 55 1b -3.427 vasp TTT 0.877
35 Au54Cl 55 1b -2.748 vasp TTT 0.954
36 Au54Ar 55 1b -0.004 vasp TTT -0.099
37 Au54H 55 0t -1.953 vasp TTT 0.155
38 Au54He 55 0t -0.005 vasp TTT -0.015
39 Au54Li 55 0t -2.265 vasp TTT -5.047
40 Au54Be 55 0t -1.631 vasp TTT -1.560
41 Au54B 55 0t -2.999 vasp TTT 0.021
42 Au54C 55 0t -2.695 vasp TTT 0.691
43 Au54N 55 0t -0.767 vasp TTT 1.558
44 Au54O 55 0t -2.278 vasp TTT 2.393
45 Au54F 55 0t -3.022 vasp TTT 2.726
46 Au54Ne 55 0t -0.004 vasp TTT -0.019
47 Au54Na 55 0t -1.952 vasp TTT -6.299
48 Au54Mg 55 0t -1.273 vasp TTT -3.297
49 AlAu54 55 0t -2.745 vasp TTT -2.036
50 Au54Si 55 0t -2.884 vasp TTT -1.163