ASE database

Displaying rows 1-25 out of 31
Formula ✕ Calculator ✕ Charge ✕ Mass ✕ no_equ_27 ✕ no_equ_10 ✕ str_E ✕ plane_index ✕ no_equ_12 ✕ no_equ_19 ✕ atom_E ✕ no_equ_11 ✕
Cu54Li vasp 0.000 3438.424 - ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 -193.113 100 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 - -0.299 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244
BeCu54 vasp 0.000 3440.496 - ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 -193.566 100 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 - -0.039 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313
Cu54B vasp 0.000 3442.294 - ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 -196.413 100 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 - -0.349 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989
Cu54C vasp 0.000 3443.495 - ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 -198.094 100 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 -1.248 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693
Cu54N vasp 0.000 3445.491 - ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 -198.315 100 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 -3.124 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162
Cu54O vasp 0.000 3447.483 - ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 -197.510 100 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 - -1.533 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537
Cu54F vasp 0.000 3450.482 - ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 -195.280 100 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 - -0.424 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125
Cu54Ar vasp 0.000 3471.432 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 -190.598 100 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 -0.025 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012