ASE database

Displaying rows 1-25 out of 31
↓ ID ✕ Formula ✕ ads_E ✕ PBC ✕ no_equ_11 ✕ no_equ_25 ✕ Charge ✕ no_equ_13 ✕ no_equ_15 ✕ Maximum force ✕ no_equ_12 ✕ Magnetic moment ✕ no_equ_9 ✕ ads_site ✕ no_equ_22 ✕ Dipole_val ✕ Maximum stress ✕ distance ✕ no_equ_10 ✕
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 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 0.009 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 0.000 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 f - -2.989 0.009 1.865 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582
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 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 0.010 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 -0.000 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 f - -0.069 0.008 1.012 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501
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 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 0.005 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 0.000 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 f - 0.558 0.008 0.409 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045
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 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 0.010 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 -0.000 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 f - 0.431 0.008 0.260 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339
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 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 0.005 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 -0.000 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 f - 0.356 0.007 0.399 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433
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 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 0.008 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 0.000 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 f - 0.473 0.009 0.772 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945
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 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 0.006 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 -0.000 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 f - 0.677 0.009 1.238 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287
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 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 0.007 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 -0.000 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 f ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 -0.049 0.009 3.861 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014