ASE database

Displaying rows 1-25 out of 127
Formula ✕ Number of atoms ✕ Maximum force ✕ Mass ✕ Charge ✕ Calculator ✕ perms_num ✕ Energy ✕ Username ✕
C60H24 84 0.074 744.852 0.000 vasp 1 -618.428 mse-gucc
C60H24 84 0.411 744.852 0.000 vasp 1 -621.687 mse-gucc
C60H24 84 0.940 744.852 0.000 vasp 1 -618.311 mse-gucc
C60H24 84 0.807 744.852 0.000 vasp 1 -621.514 mse-gucc
C60H24 84 0.273 744.852 0.000 vasp 1 -619.817 mse-gucc
C60H24 84 0.991 744.852 0.000 vasp 2 -623.329 mse-gucc
C60H24 84 0.497 744.852 0.000 vasp 1 -621.997 mse-gucc
C60H24 84 10.605 744.852 0.000 vasp 2 -553.820 mse-gucc
C60H24 84 0.029 744.852 0.000 vasp 4 -620.528 mse-gucc
C60H24 84 0.805 744.852 0.000 vasp 2 -621.168 mse-gucc
C60H24 84 0.009 744.852 0.000 vasp 1 -620.785 mse-gucc
C60H24 84 0.099 744.852 0.000 vasp 2 -621.324 mse-gucc
C60H24 84 0.787 744.852 0.000 vasp 2 -618.480 mse-gucc
C60H24 84 0.581 744.852 0.000 vasp 2 -619.357 mse-gucc
C60H24 84 0.420 744.852 0.000 vasp 2 -618.815 mse-gucc
C60H24 84 14.369 744.852 0.000 vasp 2 -552.041 mse-gucc
C60H24 84 0.564 744.852 0.000 vasp 2 -617.670 mse-gucc
C60H24 84 0.009 744.852 0.000 vasp 1 -616.418 mse-gucc
C60H24 84 10.655 744.852 0.000 vasp 2 -554.813 mse-gucc
C60H24 84 0.552 744.852 0.000 vasp 2 -620.064 mse-gucc
C60H24 84 0.764 744.852 0.000 vasp 1 -619.128 mse-gucc
C60H24 84 0.290 744.852 0.000 vasp 2 -618.747 mse-gucc
C60H24 84 0.473 744.852 0.000 vasp 2 -620.154 mse-gucc
C60H24 84 0.268 744.852 0.000 vasp 1 -619.367 mse-gucc
C60H24 84 0.669 744.852 0.000 vasp 2 -620.729 mse-gucc