ASE database

Displaying rows 1-25 out of 594
Formula ✕ no_equ_20 ✕ Username ✕ no_equ_6 ✕ Mass ✕ Calculator ✕ plane_index ✕ Maximum force ✕ Charge ✕ no_equ_4 ✕ ads_site ✕ no_equ_29 ✕ no_equ_22 ✕ no_equ_17 ✕ atom_E ✕ distance ✕ Volume ✕ no_equ_25 ✕
Cu54Li - hecc ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 3438.424 vasp 100 0.009 0.000 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 f - - - -0.299 1.865 1730.483 -
BeCu54 - hecc ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 3440.496 vasp 100 0.010 0.000 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 f - - ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 -0.039 1.012 1730.483 -
Cu54B - hecc ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 3442.294 vasp 100 0.005 0.000 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 f - - ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 -0.349 0.409 1730.483 -
Cu54C ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 hecc ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 3443.495 vasp 100 0.010 0.000 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 f - - ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 -1.248 0.260 1730.483 -
Cu54N - hecc ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 3445.491 vasp 100 0.005 0.000 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 f - - ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 -3.124 0.399 1730.483 -
Cu54O - hecc ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 3447.483 vasp 100 0.008 0.000 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 f - - - -1.533 0.772 1730.483 -
Cu54F - hecc ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 3450.482 vasp 100 0.006 0.000 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 f - - - -0.424 1.238 1730.483 -
Cu54Ar ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 hecc ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 3471.432 vasp 100 0.007 0.000 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 f ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 -0.025 3.861 1730.483 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005