ASE database

Displaying rows 1-25 out of 594
Formula ✕ Maximum stress ✕ no_equ_22 ✕ no_equ_8 ✕ no_equ_28 ✕ no_equ_3 ✕ no_equ_16 ✕ Number of atoms ✕ no_equ_29 ✕ distance ✕ no_equ_20 ✕ no_equ_19 ✕ ads_site ✕ no_equ_17 ✕ Maximum force ✕ ads_E ✕ no_equ_15 ✕ no_equ_6 ✕ Volume ✕ no_equ_4 ✕
Cu54Li 0.009 - ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 - ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 55 - 1.865 - - f - 0.009 -2.222 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 1730.483 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141
BeCu54 0.008 - ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 - ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 55 - 1.012 - - f ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 0.010 -2.934 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 1730.483 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616
Cu54B 0.008 - ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 - ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 55 - 0.409 - - f ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 0.005 -5.472 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 1730.483 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662
Cu54C 0.008 - ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 - ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 55 - 0.260 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 f ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 0.010 -6.254 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 1730.483 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427
Cu54N 0.007 - ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 - ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 55 - 0.399 - ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 f ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 0.005 -4.599 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 1730.483 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725
Cu54O 0.009 - ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 - ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 55 - 0.772 - - f - 0.008 -5.385 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 1730.483 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406
Cu54F 0.009 - ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 - ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 - 55 - 1.238 - - f - 0.006 -4.264 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 1730.483 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335
Cu54Ar 0.009 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 55 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 3.861 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 f ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 0.007 0.020 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 1730.483 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057