ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ ads_site ✕ no_equ_21 ✕ no_equ_3 ✕ no_equ_1 ✕ no_equ_11 ✕ no_equ_19 ✕ no_equ_20 ✕ no_equ_29 ✕ no_equ_5 ✕ plane_index ✕ no_equ_16 ✕ no_equ_25 ✕ str_E ✕ Maximum stress ✕ distance ✕ no_equ_2 ✕ no_equ_8 ✕ Number of atoms ✕ Dipole_val ✕ Maximum force ✕ no_equ_18 ✕ no_equ_17 ✕ no_equ_12 ✕
1 Cu54Li f - ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - - - ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 100 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 - -193.113 0.009 1.865 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 55 -2.989 0.009 - - ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165
2 BeCu54 f - ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 - - - ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 100 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 - -193.566 0.008 1.012 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 55 -0.069 0.010 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632
3 Cu54B f - ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - - - ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 100 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 - -196.413 0.008 0.409 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 55 0.558 0.005 - ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303
4 Cu54C f ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 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 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 - ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 100 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 - -198.094 0.008 0.260 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 55 0.431 0.010 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531
5 Cu54N f - ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 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 - - ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 100 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 - -198.315 0.007 0.399 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 55 0.356 0.005 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068
6 Cu54O f - ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - - - ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 100 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 - -197.510 0.009 0.772 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 55 0.473 0.008 - - ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372
7 Cu54F f - ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - - - ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 100 - - -195.280 0.009 1.238 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 55 0.677 0.006 - - ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889
8 Cu54Ar f ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 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:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 100 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 -190.598 0.009 3.861 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 55 -0.049 0.007 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010