ASE database

Displaying rows 1-25 out of 31
Formula ✕ Calculator ✕ Dipole_val ✕ Maximum force ✕ no_equ_30 ✕ no_equ_1 ✕ no_equ_19 ✕ no_equ_26 ✕ no_equ_21 ✕ no_equ_16 ✕ no_equ_22 ✕ Energy ✕ no_equ_28 ✕ Mass ✕
Cu54Li vasp -2.989 0.009 - ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 - - - ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 - -193.113 - 3438.424
BeCu54 vasp -0.069 0.010 - ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 - - - ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 - -193.566 - 3440.496
Cu54B vasp 0.558 0.005 - ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 - - - ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 - -196.413 - 3442.294
Cu54C vasp 0.431 0.010 - ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 - ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 - -198.094 - 3443.495
Cu54N vasp 0.356 0.005 - ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 - - ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 - -198.315 - 3445.491
Cu54O vasp 0.473 0.008 - ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 - - - ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 - -197.510 - 3447.483
Cu54F vasp 0.677 0.006 - ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 - - - - - -195.280 - 3450.482
Cu54Ar vasp -0.049 0.007 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 -190.598 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 3471.432