ASE database

Displaying rows 1-8 out of 8
Formula ✕ str_E ✕ no_equ_29 ✕ Volume ✕ Energy ✕ no_equ_21 ✕ no_equ_27 ✕ Mass ✕ no_equ_26 ✕ Calculator ✕ slab_E ✕ no_equ_24 ✕ Dipole_val ✕ Number of atoms ✕ no_equ_6 ✕
Cu54Li -193.113 - 1730.483 -193.113 - - 3438.424 - vasp -190.592 - -2.989 55 ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776
BeCu54 -193.566 - 1730.483 -193.566 - - 3440.496 - vasp -190.592 - -0.069 55 ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506
Cu54B -196.413 - 1730.483 -196.413 - - 3442.294 - vasp -190.592 - 0.558 55 ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361
Cu54C -198.094 - 1730.483 -198.094 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 - 3443.495 - vasp -190.592 - 0.431 55 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915
Cu54N -198.315 - 1730.483 -198.315 - - 3445.491 - vasp -190.592 - 0.356 55 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404
Cu54O -197.510 - 1730.483 -197.510 - - 3447.483 - vasp -190.592 - 0.473 55 ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883
Cu54F -195.280 - 1730.483 -195.280 - - 3450.482 - vasp -190.592 - 0.677 55 ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859
Cu54Ar -190.598 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 1730.483 -190.598 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 3471.432 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 vasp -190.592 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 -0.049 55 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007