ASE database

Displaying rows 1-8 out of 8
Formula ✕ no_equ_18 ✕ no_equ_8 ✕ no_equ_12 ✕ no_equ_1 ✕ Dipole_val ✕ slab_E ✕ no_equ_15 ✕ no_equ_14 ✕ no_equ_3 ✕ str_E ✕ Maximum stress ✕ atom_E ✕ no_equ_28 ✕ ↓ ID ✕ no_equ_30 ✕ no_equ_27 ✕ ads_site ✕ Maximum force ✕ no_equ_2 ✕ Volume ✕ no_equ_11 ✕ no_equ_23 ✕ Energy ✕ no_equ_5 ✕ no_equ_29 ✕ Username ✕ Charge ✕ no_equ_31 ✕ no_equ_24 ✕ no_equ_25 ✕ Mass ✕
Cu54Li - ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 -2.989 -190.592 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 -193.113 0.009 -0.299 - 1 - - f 0.009 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 1730.483 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - -193.113 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 - hecc 0.000 - - - 3438.424
BeCu54 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 -0.069 -190.592 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 -193.566 0.008 -0.039 - 2 - - f 0.010 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 1730.483 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 - -193.566 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 - hecc 0.000 - - - 3440.496
Cu54B - ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 0.558 -190.592 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 -196.413 0.008 -0.349 - 3 - - f 0.005 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 1730.483 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - -196.413 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 - hecc 0.000 - - - 3442.294
Cu54C ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 0.431 -190.592 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 -198.094 0.008 -1.248 - 4 - - f 0.010 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 1730.483 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 - -198.094 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 - hecc 0.000 - - - 3443.495
Cu54N ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 0.356 -190.592 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 -198.315 0.007 -3.124 - 5 - - f 0.005 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 1730.483 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 - -198.315 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 - hecc 0.000 - - - 3445.491
Cu54O - ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 0.473 -190.592 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 -197.510 0.009 -1.533 - 6 - - f 0.008 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 1730.483 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - -197.510 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 - hecc 0.000 - - - 3447.483
Cu54F - ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 0.677 -190.592 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 -195.280 0.009 -0.424 - 7 - - f 0.006 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 1730.483 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - -195.280 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 - hecc 0.000 - - - 3450.482
Cu54Ar ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 -0.049 -190.592 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 -190.598 0.009 -0.025 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 8 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 f 0.007 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 1730.483 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 -190.598 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 hecc 0.000 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 3471.432