ASE database

Displaying rows 26-50 out of 594
↓ ID ✕ Formula ✕ slab_E ✕ atom_E ✕ PBC ✕ Mass ✕ plane_index ✕ Calculator ✕ Dipole_val ✕ str_E ✕ Maximum stress ✕
26 Au54O -165.064 -1.533 TTT 10652.194 100 vasp 1.316 -169.953 0.011
27 Au54F -165.064 -0.424 TTT 10655.193 100 vasp 1.353 -168.878 0.011
28 Au54Ne -165.064 -0.013 TTT 10656.374 100 vasp -0.015 -165.084 0.011
29 Au54Na -165.064 -0.225 TTT 10659.184 100 vasp -5.551 -167.438 0.011
30 Au54Mg -165.064 -0.004 TTT 10660.500 100 vasp -3.232 -166.817 0.012
31 AlAu54 -165.064 -0.295 TTT 10663.176 100 vasp -1.327 -168.662 0.012
32 Au54Si -165.064 -0.830 TTT 10664.280 100 vasp -0.547 -169.936 0.012
33 Au54P -165.064 -1.888 TTT 10667.168 100 vasp 0.123 -170.059 0.011
34 Au54S -165.064 -0.945 TTT 10668.255 100 vasp 0.877 -169.436 0.011
35 Au54Cl -165.064 -0.243 TTT 10671.645 100 vasp 0.954 -168.055 0.011
36 Au54Ar -165.064 -0.025 TTT 10676.143 100 vasp -0.099 -165.093 0.011
37 Au54H -165.064 -1.117 TTT 10637.203 100 vasp 0.155 -168.134 0.011
38 Au54He -165.064 0.002 TTT 10640.197 100 vasp -0.015 -165.067 0.011
39 Au54Li -165.064 -0.299 TTT 10643.135 100 vasp -5.047 -167.627 0.011
40 Au54Be -165.064 -0.039 TTT 10645.207 100 vasp -1.560 -166.735 0.011
41 Au54B -165.064 -0.349 TTT 10647.005 100 vasp 0.021 -168.412 0.011
42 Au54C -165.064 -1.248 TTT 10648.206 100 vasp 0.691 -169.007 0.011
43 Au54N -165.064 -3.124 TTT 10650.202 100 vasp 1.558 -168.955 0.011
44 Au54O -165.064 -1.533 TTT 10652.194 100 vasp 2.393 -168.874 0.010
45 Au54F -165.064 -0.424 TTT 10655.193 100 vasp 2.726 -168.510 0.010
46 Au54Ne -165.064 -0.013 TTT 10656.374 100 vasp -0.019 -165.081 0.011
47 Au54Na -165.064 -0.225 TTT 10659.184 100 vasp -6.299 -167.240 0.011
48 Au54Mg -165.064 -0.004 TTT 10660.500 100 vasp -3.297 -166.341 0.011
49 AlAu54 -165.064 -0.295 TTT 10663.176 100 vasp -2.036 -168.104 0.011
50 Au54Si -165.064 -0.830 TTT 10664.280 100 vasp -1.163 -168.778 0.011