ASE database

Displaying rows 1-25 out of 31
Formula ✕ Charge ✕ Mass ✕ no_equ_27 ✕ no_equ_10 ✕ str_E ✕ plane_index ✕ no_equ_12 ✕ no_equ_19 ✕ atom_E ✕ no_equ_11 ✕ no_equ_6 ✕ slab_E ✕ distance ✕ no_equ_14 ✕ no_equ_17 ✕ no_equ_28 ✕ no_equ_2 ✕
Cu54Li 0.000 3438.424 - ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 -193.113 100 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 - -0.299 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 -190.592 1.865 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 - - ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567
BeCu54 0.000 3440.496 - ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 -193.566 100 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 - -0.039 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 -190.592 1.012 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 - ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415
Cu54B 0.000 3442.294 - ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 -196.413 100 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 - -0.349 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 -190.592 0.409 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 - ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180
Cu54C 0.000 3443.495 - ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 -198.094 100 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 -1.248 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 -190.592 0.260 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 - ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067
Cu54N 0.000 3445.491 - ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 -198.315 100 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 -3.124 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 -190.592 0.399 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 - ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156
Cu54O 0.000 3447.483 - ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 -197.510 100 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 - -1.533 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 -190.592 0.772 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 - - ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909
Cu54F 0.000 3450.482 - ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 -195.280 100 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 - -0.424 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 -190.592 1.238 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 - - ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637
Cu54Ar 0.000 3471.432 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 -190.598 100 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 -0.025 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 -190.592 3.861 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278