ASE database

Displaying rows 1-25 out of 414
Formula ✕ Number of atoms ✕ Energy ✕ Calculator ✕ PBC ✕ Maximum force ✕
C60H18 78 -601.226 vasp TTT 0.010
C60H18 78 -597.550 vasp TTT 0.103
C60H18 78 -594.198 vasp TTT 0.514
C60H18 78 -595.860 vasp TTT 0.010
C60H18 78 -594.706 vasp TTT 0.777
C60H18 78 -595.719 vasp TTT 0.842
C60H18 78 -596.924 vasp TTT 0.043
C60H18 78 -597.862 vasp TTT 0.877
C60H18 78 -595.755 vasp TTT 0.009
C60H18 78 -595.314 vasp TTT 0.692
C60H18 78 -594.009 vasp TTT 0.295
C60H18 78 -589.931 vasp TTT 2.070
C60H18 78 -593.931 vasp TTT 0.668
C60H18 78 -592.196 vasp TTT 1.121
C60H18 78 -595.084 vasp TTT 0.866
C60H18 78 -597.082 vasp TTT 0.389
C60H18 78 -596.384 vasp TTT 0.062
C60H18 78 -596.571 vasp TTT 0.009
C60H18 78 -596.873 vasp TTT 0.008
C60H18 78 -592.840 vasp TTT 0.010
C60H18 78 -596.337 vasp TTT 1.042
C60H18 78 -594.138 vasp TTT 0.009
C60H18 78 -598.073 vasp TTT 0.008
C60H18 78 -595.946 vasp TTT 0.579
C60H18 78 -593.749 vasp TTT 0.010