ASE database

Displaying rows 501-8 out of 8
Formula ✕ distance ✕ Mass ✕ Calculator ✕ Magnetic moment ✕ str_E ✕ Volume ✕ Maximum stress ✕ Energy ✕ ads_E ✕ slab_E ✕ Number of atoms ✕ Dipole_val ✕ Maximum force ✕ PBC ✕
Cu72P 0.877 4606.286 vasp 0.000 -258.140 2163.104 0.009 -258.140 -4.158 -252.094 73 0.631 0.007 TTT
Cu72S 0.983 4607.372 vasp 0.000 -257.602 2163.104 0.008 -257.602 -4.563 -252.094 73 0.628 0.005 TTT
Cu72Cl 1.583 4610.762 vasp 0.000 -255.817 2163.104 0.009 -255.817 -3.480 -252.094 73 1.060 0.009 TTT
Cu72Ar 3.561 4615.260 vasp 0.000 -252.163 2163.104 0.009 -252.163 -0.043 -252.094 73 -0.061 0.011 TTT
Cu72H 1.515 4576.320 vasp -0.000 -255.116 2163.104 0.009 -255.116 -1.905 -252.094 73 0.728 0.006 TTT
Cu72He 3.582 4579.315 vasp 0.000 -252.122 2163.104 0.010 -252.122 -0.029 -252.094 73 -0.030 0.009 TTT
Cu72Li 2.095 4582.252 vasp -0.000 -254.178 2163.104 0.010 -254.178 -1.785 -252.094 73 -4.654 0.004 TTT
BeCu72 1.719 4584.324 vasp -0.000 -253.474 2163.104 0.009 -253.474 -1.340 -252.094 73 -0.984 0.013 TTT
Cu72B 1.699 4586.122 vasp -0.000 -255.137 2163.104 0.010 -255.137 -2.695 -252.094 73 0.649 0.008 TTT
Cu72C 1.526 4587.323 vasp -0.000 -256.266 2163.104 0.010 -256.266 -2.924 -252.094 73 1.506 0.010 TTT
Cu72N 1.504 4589.319 vasp -0.006 -256.842 2163.104 0.010 -256.842 -1.624 -252.094 73 2.125 0.009 TTT
Cu72O 1.636 4591.311 vasp 0.000 -257.085 2163.104 0.009 -257.085 -3.458 -252.094 73 2.704 0.007 TTT
Cu72F 1.828 4594.310 vasp 0.000 -256.591 2163.104 0.009 -256.591 -4.073 -252.094 73 2.758 0.010 TTT
Cu72Ne 3.441 4595.492 vasp -0.000 -252.138 2163.104 0.010 -252.138 -0.032 -252.094 73 -0.029 0.007 TTT
Cu72Na 2.422 4598.302 vasp -0.000 -253.859 2163.104 0.010 -253.859 -1.541 -252.094 73 -5.698 0.009 TTT
Cu72Mg 2.196 4599.617 vasp -0.000 -253.063 2163.104 0.009 -253.063 -0.965 -252.094 73 -2.721 0.006 TTT
AlCu72 2.110 4602.294 vasp -0.000 -254.732 2163.104 0.010 -254.732 -2.343 -252.094 73 -1.130 0.010 TTT
Cu72Si 1.718 4603.397 vasp -0.000 -255.804 2163.104 0.010 -255.804 -2.880 -252.094 73 0.302 0.013 TTT
Cu72P 1.495 4606.286 vasp -0.000 -256.307 2163.104 0.010 -256.307 -2.325 -252.094 73 1.317 0.008 TTT
Cu72S 1.748 4607.372 vasp -0.000 -256.293 2163.104 0.009 -256.293 -3.255 -252.094 73 2.164 0.009 TTT
Cu72Cl 2.147 4610.762 vasp -0.000 -255.574 2163.104 0.009 -255.574 -3.237 -252.094 73 2.539 0.006 TTT
Cu72Ar 3.547 4615.260 vasp 0.000 -252.148 2163.104 0.010 -252.148 -0.028 -252.094 73 -0.149 0.008 TTT
Cu54H 0.915 3432.492 vasp -0.000 -196.524 1730.483 0.007 -196.524 -2.559 -192.845 55 0.013 0.005 TTT
Cu54He 3.701 3435.487 vasp -0.000 -192.846 1730.483 0.007 -192.846 -0.002 -192.845 55 -0.021 0.010 TTT
Cu54Li 2.029 3438.424 vasp 0.000 -195.478 1730.483 0.008 -195.478 -2.334 -192.845 55 -3.352 0.006 TTT