ASE database

Displaying rows 1-25 out of 594
Formula ✕ Dipole_val ✕ plane_index ✕ Volume ✕ ads_site ✕ Charge ✕ no_equ_22 ✕ no_equ_3 ✕ no_equ_13 ✕ slab_E ✕ Mass ✕ no_equ_30 ✕ no_equ_28 ✕ Number of atoms ✕ Age ✕ no_equ_29 ✕ no_equ_24 ✕ PBC ✕ no_equ_20 ✕ ads_E ✕ no_equ_14 ✕ Maximum stress ✕ no_equ_26 ✕ no_equ_1 ✕ no_equ_25 ✕ Maximum force ✕ atom_E ✕ no_equ_8 ✕ Energy ✕ no_equ_11 ✕ no_equ_15 ✕ no_equ_16 ✕ str_E ✕ no_equ_2 ✕ no_equ_4 ✕ no_equ_21 ✕ no_equ_9 ✕
Cu54Li -2.989 100 1730.483 f 0.000 - ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 -190.592 3438.424 - - 55 13M - - TTT - -2.222 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 0.009 - ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 - 0.009 -0.299 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 -193.113 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 -193.113 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 - ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744
BeCu54 -0.069 100 1730.483 f 0.000 - ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 -190.592 3440.496 - - 55 13M - - TTT - -2.934 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 0.008 - ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 - 0.010 -0.039 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 -193.566 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 -193.566 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 - ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653
Cu54B 0.558 100 1730.483 f 0.000 - ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 -190.592 3442.294 - - 55 13M - - TTT - -5.472 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 0.008 - ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 - 0.005 -0.349 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 -196.413 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 -196.413 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 - ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278
Cu54C 0.431 100 1730.483 f 0.000 - ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 -190.592 3443.495 - - 55 13M - - TTT ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 -6.254 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 0.008 - ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 - 0.010 -1.248 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 -198.094 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 -198.094 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037
Cu54N 0.356 100 1730.483 f 0.000 - ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 -190.592 3445.491 - - 55 13M - - TTT - -4.599 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 0.007 - ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 - 0.005 -3.124 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 -198.315 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 -198.315 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 - ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933
Cu54O 0.473 100 1730.483 f 0.000 - ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 -190.592 3447.483 - - 55 13M - - TTT - -5.385 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 0.009 - ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 - 0.008 -1.533 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 -197.510 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 -197.510 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 - ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842
Cu54F 0.677 100 1730.483 f 0.000 - ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 -190.592 3450.482 - - 55 13M - - TTT - -4.264 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 0.009 - ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 - 0.006 -0.424 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 -195.280 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 - -195.280 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 - ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006
Cu54Ar -0.049 100 1730.483 f 0.000 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 -190.592 3471.432 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 55 13M ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 TTT ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 0.020 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 0.009 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 0.007 -0.025 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 -190.598 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 -190.598 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016