ASE database

Displaying rows 501-8 out of 8
↓ ID ✕ Formula ✕ Volume ✕ Calculator ✕ str_E ✕ Maximum stress ✕ Dipole_val ✕ atom_E ✕ Username ✕ Maximum force ✕ Charge ✕
501 Cu72P 2163.104 vasp -258.140 0.009 0.631 -1.888 hecc 0.007 0.000
502 Cu72S 2163.104 vasp -257.602 0.008 0.628 -0.945 hecc 0.005 0.000
503 Cu72Cl 2163.104 vasp -255.817 0.009 1.060 -0.243 hecc 0.009 0.000
504 Cu72Ar 2163.104 vasp -252.163 0.009 -0.061 -0.025 hecc 0.011 0.000
505 Cu72H 2163.104 vasp -255.116 0.009 0.728 -1.117 hecc 0.006 0.000
506 Cu72He 2163.104 vasp -252.122 0.010 -0.030 0.002 hecc 0.009 0.000
507 Cu72Li 2163.104 vasp -254.178 0.010 -4.654 -0.299 hecc 0.004 0.000
508 BeCu72 2163.104 vasp -253.474 0.009 -0.984 -0.039 hecc 0.013 0.000
509 Cu72B 2163.104 vasp -255.137 0.010 0.649 -0.349 hecc 0.008 0.000
510 Cu72C 2163.104 vasp -256.266 0.010 1.506 -1.248 hecc 0.010 0.000
511 Cu72N 2163.104 vasp -256.842 0.010 2.125 -3.124 hecc 0.009 0.000
512 Cu72O 2163.104 vasp -257.085 0.009 2.704 -1.533 hecc 0.007 0.000
513 Cu72F 2163.104 vasp -256.591 0.009 2.758 -0.424 hecc 0.010 0.000
514 Cu72Ne 2163.104 vasp -252.138 0.010 -0.029 -0.013 hecc 0.007 0.000
515 Cu72Na 2163.104 vasp -253.859 0.010 -5.698 -0.225 hecc 0.009 0.000
516 Cu72Mg 2163.104 vasp -253.063 0.009 -2.721 -0.004 hecc 0.006 0.000
517 AlCu72 2163.104 vasp -254.732 0.010 -1.130 -0.295 hecc 0.010 0.000
518 Cu72Si 2163.104 vasp -255.804 0.010 0.302 -0.830 hecc 0.013 0.000
519 Cu72P 2163.104 vasp -256.307 0.010 1.317 -1.888 hecc 0.008 0.000
520 Cu72S 2163.104 vasp -256.293 0.009 2.164 -0.945 hecc 0.009 0.000
521 Cu72Cl 2163.104 vasp -255.574 0.009 2.539 -0.243 hecc 0.006 0.000
522 Cu72Ar 2163.104 vasp -252.148 0.010 -0.149 -0.025 hecc 0.008 0.000
523 Cu54H 1730.483 vasp -196.524 0.007 0.013 -1.120 hecc 0.005 0.000
524 Cu54He 1730.483 vasp -192.846 0.007 -0.021 0.002 hecc 0.010 0.000
525 Cu54Li 1730.483 vasp -195.478 0.008 -3.352 -0.299 hecc 0.006 0.000