ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ Username ✕ no_equ_3 ✕ no_equ_24 ✕ atom_E ✕ no_equ_20 ✕ no_equ_29 ✕ no_equ_6 ✕ no_equ_18 ✕ ads_site ✕ Maximum stress ✕ plane_index ✕ no_equ_9 ✕ Maximum force ✕ Number of atoms ✕ no_equ_14 ✕ no_equ_5 ✕ no_equ_27 ✕ no_equ_8 ✕ no_equ_15 ✕
1 Cu54Li hecc ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 - -0.299 - - ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 - f 0.009 100 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 0.009 55 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 - ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066
2 BeCu54 hecc ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 - -0.039 - - ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 f 0.008 100 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 0.010 55 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 - ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774
3 Cu54B hecc ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 - -0.349 - - ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 - f 0.008 100 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 0.005 55 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 - ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180
4 Cu54C hecc ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 - -1.248 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 - ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 f 0.008 100 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 0.010 55 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 - ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345
5 Cu54N hecc ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 - -3.124 - - ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 f 0.007 100 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 0.005 55 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 - ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016
6 Cu54O hecc ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 - -1.533 - - ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 - f 0.009 100 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 0.008 55 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 - ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174
7 Cu54F hecc ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 - -0.424 - - ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 - f 0.009 100 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 0.006 55 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 - ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666
8 Cu54Ar hecc ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 -0.025 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:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 f 0.009 100 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 0.007 55 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007