ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ Volume ✕ PBC ✕ str_E ✕ Energy ✕ Calculator ✕ ads_E ✕ ads_site ✕
1 Au54H 2654.442 TTT -168.070 -168.070 vasp -1.889 2f
2 Au54He 2654.442 TTT -165.069 -165.069 vasp -0.007 2f
3 Au54Li 2654.442 TTT -168.230 -168.230 vasp -2.868 2f
4 Au54Be 2654.442 TTT -169.147 -169.147 vasp -4.044 2f
5 Au54B 2654.442 TTT -171.055 -171.055 vasp -5.643 2f
6 Au54C 2654.442 TTT -171.207 -171.207 vasp -4.895 2f
7 Au54N 2654.442 TTT -170.577 -170.577 vasp -2.390 2f
8 Au54O 2654.442 TTT -169.926 -169.926 vasp -3.329 2f
9 Au54F 2654.442 TTT -168.695 -168.695 vasp -3.208 2f
10 Au54Ne 2654.442 TTT -165.085 -165.085 vasp -0.009 2f
11 Au54Na 2654.442 TTT -167.652 -167.652 vasp -2.363 2f
12 Au54Mg 2654.442 TTT -167.509 -167.509 vasp -2.441 2f
13 AlAu54 2654.442 TTT -169.611 -169.611 vasp -4.253 2f
14 Au54Si 2654.442 TTT -170.944 -170.944 vasp -5.051 2f
15 Au54P 2654.442 TTT -171.031 -171.031 vasp -4.079 2f
16 Au54S 2654.442 TTT -169.906 -169.906 vasp -3.898 2f
17 Au54Cl 2654.442 TTT -167.868 -167.868 vasp -2.562 2f
18 Au54Ar 2654.442 TTT -165.095 -165.095 vasp -0.005 2f
19 Au54H 2654.442 TTT -168.428 -168.428 vasp -2.247 1b
20 Au54He 2654.442 TTT -165.069 -165.069 vasp -0.007 1b
21 Au54Li 2654.442 TTT -167.904 -167.904 vasp -2.541 1b
22 Au54Be 2654.442 TTT -167.816 -167.816 vasp -2.713 1b
23 Au54B 2654.442 TTT -169.754 -169.754 vasp -4.341 1b
24 Au54C 2654.442 TTT -170.497 -170.497 vasp -4.185 1b
25 Au54N 2654.442 TTT -170.360 -170.360 vasp -2.172 1b