ASE database

Displaying rows 1-25 out of 31
↓ ID ✕ Formula ✕ Username ✕ no_equ_2 ✕ Number of atoms ✕ no_equ_13 ✕ Magnetic moment ✕ no_equ_6 ✕ no_equ_10 ✕ no_equ_15 ✕ Charge ✕ no_equ_3 ✕
1 Cu54Li hecc ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 55 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 0.000 ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 0.000 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949
2 BeCu54 hecc ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 55 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 -0.000 ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 0.000 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237
3 Cu54B hecc ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 55 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 0.000 ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 0.000 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490
4 Cu54C hecc ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 55 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 -0.000 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 0.000 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762
5 Cu54N hecc ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 55 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 -0.000 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 0.000 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570
6 Cu54O hecc ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 55 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 0.000 ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 0.000 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226
7 Cu54F hecc ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 55 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 -0.000 ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 0.000 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090
8 Cu54Ar hecc ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 55 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 -0.000 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 0.000 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139