ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ ads_site ✕ no_equ_3 ✕ no_equ_19 ✕ Username ✕ no_equ_7 ✕ Calculator ✕ no_equ_11 ✕
1 Cu54Li f ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 - hecc ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 vasp ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244
2 BeCu54 f ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 - hecc ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 vasp ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313
3 Cu54B f ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 - hecc ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 vasp ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989
4 Cu54C f ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 hecc ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 vasp ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693
5 Cu54N f ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 hecc ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 vasp ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162
6 Cu54O f ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 - hecc ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 vasp ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537
7 Cu54F f ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 - hecc ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 vasp ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125
8 Cu54Ar f ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 hecc ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 vasp ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012