ASE database

Displaying rows 1-25 out of 594
Formula ✕ no_equ_7 ✕ no_equ_8 ✕ no_equ_22 ✕ no_equ_2 ✕ no_equ_4 ✕ no_equ_20 ✕ no_equ_13 ✕ Energy ✕ no_equ_28 ✕ Mass ✕ ads_site ✕ Magnetic moment ✕ no_equ_15 ✕ no_equ_5 ✕ Number of atoms ✕ no_equ_11 ✕ no_equ_19 ✕ no_equ_23 ✕ Maximum stress ✕
Cu54Li ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 - ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 - ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 -193.113 - 3438.424 f 0.000 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 55 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - - 0.009
BeCu54 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 - ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 - ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 -193.566 - 3440.496 f -0.000 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 55 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 - - 0.008
Cu54B ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 - ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 - ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 -196.413 - 3442.294 f 0.000 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 55 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - - 0.008
Cu54C ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 - ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 -198.094 - 3443.495 f -0.000 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 55 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 - 0.008
Cu54N ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 - ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 - ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 -198.315 - 3445.491 f -0.000 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 55 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 - 0.007
Cu54O ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 - ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 - ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 -197.510 - 3447.483 f 0.000 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 55 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - - 0.009
Cu54F ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 - ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 - ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 -195.280 - 3450.482 f -0.000 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 55 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - - 0.009
Cu54Ar ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 -190.598 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 3471.432 f -0.000 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 55 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 0.009