ASE database

Displaying rows 1-25 out of 31
↓ ID ✕ Formula ✕ ads_E ✕ PBC ✕ no_equ_11 ✕ no_equ_25 ✕ Charge ✕ no_equ_13 ✕
1 Cu54Li -2.222 TTT ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - 0.000 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126
2 BeCu54 -2.934 TTT ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 - 0.000 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465
3 Cu54B -5.472 TTT ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - 0.000 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236
4 Cu54C -6.254 TTT ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 - 0.000 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632
5 Cu54N -4.599 TTT ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 - 0.000 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042
6 Cu54O -5.385 TTT ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - 0.000 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321
7 Cu54F -4.264 TTT ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - 0.000 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801
8 Cu54Ar 0.020 TTT ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 0.000 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009