ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_8 ✕ no_equ_19 ✕ no_equ_2 ✕ no_equ_5 ✕ Energy ✕ ads_site ✕ Maximum force ✕ slab_E ✕ no_equ_10 ✕ no_equ_17 ✕ no_equ_6 ✕ no_equ_12 ✕ no_equ_3 ✕ no_equ_28 ✕ plane_index ✕ no_equ_16 ✕ no_equ_20 ✕ Mass ✕ no_equ_25 ✕ Number of atoms ✕ distance ✕
1 Cu54Li 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:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 -193.113 f 0.009 -190.592 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 - ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 - 100 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 - 3438.424 - 55 1.865
2 BeCu54 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:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 -193.566 f 0.010 -190.592 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 - 100 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 - 3440.496 - 55 1.012
3 Cu54B 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:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 -196.413 f 0.005 -190.592 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 - 100 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 - 3442.294 - 55 0.409
4 Cu54C ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 -198.094 f 0.010 -190.592 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 - 100 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 3443.495 - 55 0.260
5 Cu54N ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 -198.315 f 0.005 -190.592 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 - 100 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 - 3445.491 - 55 0.399
6 Cu54O 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:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 -197.510 f 0.008 -190.592 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 - ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 - 100 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 - 3447.483 - 55 0.772
7 Cu54F 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:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 -195.280 f 0.006 -190.592 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 - ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 - 100 - - 3450.482 - 55 1.238
8 Cu54Ar ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 -190.598 f 0.007 -190.592 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 100 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 3471.432 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 55 3.861