ASE database

Displaying rows 51-75 out of 594
↓ ID ✕ Formula ✕ slab_E ✕ atom_E ✕ PBC ✕ Mass ✕ plane_index ✕ Calculator ✕ Dipole_val ✕ str_E ✕ Maximum stress ✕ Username ✕
51 Au54P -165.064 -1.888 TTT 10667.168 100 vasp 0.133 -168.614 0.011 hecc
52 Au54S -165.064 -0.945 TTT 10668.255 100 vasp 1.591 -168.287 0.011 hecc
53 Au54Cl -165.064 -0.243 TTT 10671.645 100 vasp 2.287 -167.708 0.010 hecc
54 Au54Ar -165.064 -0.025 TTT 10676.143 100 vasp -0.102 -165.092 0.011 hecc
55 Au72H -218.527 -1.117 TTT 14182.601 110 vasp -0.181 -221.327 0.013 hecc
56 Au72He -218.527 0.002 TTT 14185.596 110 vasp -0.016 -218.530 0.013 hecc
57 Au72Li -218.527 -0.299 TTT 14188.533 110 vasp -1.996 -221.779 0.014 hecc
58 Au72Be -218.527 -0.039 TTT 14190.605 110 vasp -0.158 -222.351 0.014 hecc
59 Au72B -218.527 -0.349 TTT 14192.403 110 vasp 0.170 -223.965 0.014 hecc
60 Au72C -218.527 -1.248 TTT 14193.604 110 vasp 0.284 -224.158 0.013 hecc
61 Au72N -218.527 -3.124 TTT 14195.600 110 vasp 0.438 -223.660 0.013 hecc
62 Au72O -218.527 -1.533 TTT 14197.592 110 vasp 0.578 -223.013 0.013 hecc
63 Au72F -218.527 -0.424 TTT 14200.591 110 vasp 1.101 -221.958 0.013 hecc
64 Au72Ne -218.527 -0.013 TTT 14201.773 110 vasp -0.007 -218.548 0.013 hecc
65 Au72Na -218.527 -0.225 TTT 14204.583 110 vasp -3.683 -221.255 0.014 hecc
66 Au72Mg -218.527 -0.004 TTT 14205.898 110 vasp -1.984 -221.237 0.014 hecc
67 AlAu72 -218.527 -0.295 TTT 14208.575 110 vasp -0.572 -223.165 0.013 hecc
68 Au72Si -218.527 -0.830 TTT 14209.678 110 vasp -0.022 -224.334 0.013 hecc
69 Au72P -218.527 -1.888 TTT 14212.567 110 vasp 0.189 -224.246 0.013 hecc
70 Au72S -218.527 -0.945 TTT 14213.653 110 vasp 0.303 -222.981 0.013 hecc
71 Au72Cl -218.527 -0.243 TTT 14217.043 110 vasp 1.191 -221.174 0.013 hecc
72 Au72Ar -218.527 -0.025 TTT 14221.541 110 vasp -0.072 -218.555 0.013 hecc
73 Au72H -218.527 -1.117 TTT 14182.601 110 vasp -0.028 -221.601 0.013 hecc
74 Au72He -218.527 0.002 TTT 14185.596 110 vasp -0.021 -218.530 0.013 hecc
75 Au72Li -218.527 -0.299 TTT 14188.533 110 vasp -2.222 -221.672 0.014 hecc