ASE database

Displaying rows 1-25 out of 594
Formula ✕ Username ✕ no_equ_11 ✕ no_equ_22 ✕ Calculator ✕ Number of atoms ✕ ads_site ✕ no_equ_28 ✕ no_equ_2 ✕ Maximum stress ✕ Energy ✕ no_equ_5 ✕ PBC ✕ atom_E ✕
Cu54Li hecc ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - vasp 55 f - ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 0.009 -193.113 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 TTT -0.299
BeCu54 hecc ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 - vasp 55 f - ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 0.008 -193.566 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 TTT -0.039
Cu54B hecc ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - vasp 55 f - ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 0.008 -196.413 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 TTT -0.349
Cu54C hecc ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 - vasp 55 f - ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 0.008 -198.094 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 TTT -1.248
Cu54N hecc ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 - vasp 55 f - ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 0.007 -198.315 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 TTT -3.124
Cu54O hecc ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - vasp 55 f - ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 0.009 -197.510 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 TTT -1.533
Cu54F hecc ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - vasp 55 f - ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 0.009 -195.280 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 TTT -0.424
Cu54Ar hecc ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 vasp 55 f ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 0.009 -190.598 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 TTT -0.025