ASE database

Displaying rows 51-8 out of 8
↓ ID ✕ Formula ✕ Volume ✕ Calculator ✕ str_E ✕ Maximum stress ✕ Dipole_val ✕ atom_E ✕ Username ✕
51 Au54P 2654.442 vasp -168.614 0.011 0.133 -1.888 hecc
52 Au54S 2654.442 vasp -168.287 0.011 1.591 -0.945 hecc
53 Au54Cl 2654.442 vasp -167.708 0.010 2.287 -0.243 hecc
54 Au54Ar 2654.442 vasp -165.092 0.011 -0.102 -0.025 hecc
55 Au72H 3649.858 vasp -221.327 0.013 -0.181 -1.117 hecc
56 Au72He 3649.858 vasp -218.530 0.013 -0.016 0.002 hecc
57 Au72Li 3649.858 vasp -221.779 0.014 -1.996 -0.299 hecc
58 Au72Be 3649.858 vasp -222.351 0.014 -0.158 -0.039 hecc
59 Au72B 3649.858 vasp -223.965 0.014 0.170 -0.349 hecc
60 Au72C 3649.858 vasp -224.158 0.013 0.284 -1.248 hecc
61 Au72N 3649.858 vasp -223.660 0.013 0.438 -3.124 hecc
62 Au72O 3649.858 vasp -223.013 0.013 0.578 -1.533 hecc
63 Au72F 3649.858 vasp -221.958 0.013 1.101 -0.424 hecc
64 Au72Ne 3649.858 vasp -218.548 0.013 -0.007 -0.013 hecc
65 Au72Na 3649.858 vasp -221.255 0.014 -3.683 -0.225 hecc
66 Au72Mg 3649.858 vasp -221.237 0.014 -1.984 -0.004 hecc
67 AlAu72 3649.858 vasp -223.165 0.013 -0.572 -0.295 hecc
68 Au72Si 3649.858 vasp -224.334 0.013 -0.022 -0.830 hecc
69 Au72P 3649.858 vasp -224.246 0.013 0.189 -1.888 hecc
70 Au72S 3649.858 vasp -222.981 0.013 0.303 -0.945 hecc
71 Au72Cl 3649.858 vasp -221.174 0.013 1.191 -0.243 hecc
72 Au72Ar 3649.858 vasp -218.555 0.013 -0.072 -0.025 hecc
73 Au72H 3649.858 vasp -221.601 0.013 -0.028 -1.117 hecc
74 Au72He 3649.858 vasp -218.530 0.013 -0.021 0.002 hecc
75 Au72Li 3649.858 vasp -221.672 0.014 -2.222 -0.299 hecc