ASE database

ID Formula Maximum stress PBC Calculator slab_E Volume
51 Au54P 0.011 TTT vasp -165.064 2654.442
52 Au54S 0.011 TTT vasp -165.064 2654.442
53 Au54Cl 0.010 TTT vasp -165.064 2654.442
54 Au54Ar 0.011 TTT vasp -165.064 2654.442
55 Au72H 0.013 TTT vasp -218.527 3649.858
56 Au72He 0.013 TTT vasp -218.527 3649.858
57 Au72Li 0.014 TTT vasp -218.527 3649.858
58 Au72Be 0.014 TTT vasp -218.527 3649.858
59 Au72B 0.014 TTT vasp -218.527 3649.858
60 Au72C 0.013 TTT vasp -218.527 3649.858
61 Au72N 0.013 TTT vasp -218.527 3649.858
62 Au72O 0.013 TTT vasp -218.527 3649.858
63 Au72F 0.013 TTT vasp -218.527 3649.858
64 Au72Ne 0.013 TTT vasp -218.527 3649.858
65 Au72Na 0.014 TTT vasp -218.527 3649.858
66 Au72Mg 0.014 TTT vasp -218.527 3649.858
67 AlAu72 0.013 TTT vasp -218.527 3649.858
68 Au72Si 0.013 TTT vasp -218.527 3649.858
69 Au72P 0.013 TTT vasp -218.527 3649.858
70 Au72S 0.013 TTT vasp -218.527 3649.858
71 Au72Cl 0.013 TTT vasp -218.527 3649.858
72 Au72Ar 0.013 TTT vasp -218.527 3649.858
73 Au72H 0.013 TTT vasp -218.527 3649.858
74 Au72He 0.013 TTT vasp -218.527 3649.858
75 Au72Li 0.014 TTT vasp -218.527 3649.858