ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_5 ✕ no_equ_11 ✕ no_equ_20 ✕ distance ✕ no_equ_26 ✕ ads_site ✕ no_equ_2 ✕ str_E ✕ Calculator ✕
1 Cu54Li ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - 1.865 - f ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 -193.113 vasp
2 BeCu54 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 - 1.012 - f ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 -193.566 vasp
3 Cu54B ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - 0.409 - f ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 -196.413 vasp
4 Cu54C ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 0.260 - f ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 -198.094 vasp
5 Cu54N ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 - 0.399 - f ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 -198.315 vasp
6 Cu54O ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - 0.772 - f ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 -197.510 vasp
7 Cu54F ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - 1.238 - f ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 -195.280 vasp
8 Cu54Ar ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 3.861 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 f ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 -190.598 vasp