ASE database

ID Formula Volume plane_index slab_E atom_E distance PBC
51 Au54P 2654.442 100 -165.064 -1.888 2.068 TTT
52 Au54S 2654.442 100 -165.064 -0.945 2.223 TTT
53 Au54Cl 2654.442 100 -165.064 -0.243 2.348 TTT
54 Au54Ar 2654.442 100 -165.064 -0.025 3.732 TTT
55 Au72H 3649.858 110 -218.527 -1.117 0.550 TTT
56 Au72He 3649.858 110 -218.527 0.002 3.257 TTT
57 Au72Li 3649.858 110 -218.527 -0.299 1.239 TTT
58 Au72Be 3649.858 110 -218.527 -0.039 0.506 TTT
59 Au72B 3649.858 110 -218.527 -0.349 0.212 TTT
60 Au72C 3649.858 110 -218.527 -1.248 0.153 TTT
61 Au72N 3649.858 110 -218.527 -3.124 0.283 TTT
62 Au72O 3649.858 110 -218.527 -1.533 0.490 TTT
63 Au72F 3649.858 110 -218.527 -0.424 1.058 TTT
64 Au72Ne 3649.858 110 -218.527 -0.013 3.091 TTT
65 Au72Na 3649.858 110 -218.527 -0.225 1.723 TTT
66 Au72Mg 3649.858 110 -218.527 -0.004 1.112 TTT
67 AlAu72 3649.858 110 -218.527 -0.295 0.784 TTT
68 Au72Si 3649.858 110 -218.527 -0.830 0.676 TTT
69 Au72P 3649.858 110 -218.527 -1.888 0.689 TTT
70 Au72S 3649.858 110 -218.527 -0.945 0.863 TTT
71 Au72Cl 3649.858 110 -218.527 -0.243 1.609 TTT
72 Au72Ar 3649.858 110 -218.527 -0.025 3.253 TTT
73 Au72H 3649.858 110 -218.527 -1.117 0.625 TTT
74 Au72He 3649.858 110 -218.527 0.002 3.259 TTT
75 Au72Li 3649.858 110 -218.527 -0.299 1.284 TTT