ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_11 ✕ Maximum force ✕ no_equ_20 ✕ slab_E ✕ no_equ_13 ✕ ads_E ✕ no_equ_26 ✕ no_equ_16 ✕ no_equ_5 ✕ Number of atoms ✕ ads_site ✕ Dipole_val ✕ atom_E ✕
1 Cu54Li ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 0.009 - -190.592 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 -2.222 - ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 55 f -2.989 -0.299
2 BeCu54 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 0.010 - -190.592 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 -2.934 - ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 55 f -0.069 -0.039
3 Cu54B ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 0.005 - -190.592 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 -5.472 - ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 55 f 0.558 -0.349
4 Cu54C ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 0.010 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 -190.592 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 -6.254 - ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 55 f 0.431 -1.248
5 Cu54N ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 0.005 - -190.592 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 -4.599 - ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 55 f 0.356 -3.124
6 Cu54O ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 0.008 - -190.592 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 -5.385 - ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 55 f 0.473 -1.533
7 Cu54F ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 0.006 - -190.592 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 -4.264 - - ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 55 f 0.677 -0.424
8 Cu54Ar ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 0.007 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 -190.592 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 0.020 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 55 f -0.049 -0.025