ASE database

Displaying rows 1-8 out of 8
Formula ✕ PBC ✕ no_equ_9 ✕ no_equ_10 ✕ no_equ_22 ✕ Mass ✕ Maximum force ✕ Volume ✕ no_equ_6 ✕ Calculator ✕ no_equ_15 ✕ Number of atoms ✕ no_equ_4 ✕ ads_E ✕ no_equ_19 ✕ no_equ_14 ✕ no_equ_23 ✕ no_equ_11 ✕ no_equ_30 ✕ distance ✕ no_equ_3 ✕
Cu54Li TTT ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 - 3438.424 0.009 1730.483 ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 vasp ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 55 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 -2.222 - ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 - ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - 1.865 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949
BeCu54 TTT ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 - 3440.496 0.010 1730.483 ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 vasp ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 55 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 -2.934 - ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 - ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 - 1.012 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237
Cu54B TTT ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 - 3442.294 0.005 1730.483 ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 vasp ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 55 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 -5.472 - ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 - ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - 0.409 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490
Cu54C TTT ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 - 3443.495 0.010 1730.483 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 vasp ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 55 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 -6.254 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 - ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 - 0.260 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762
Cu54N TTT ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 - 3445.491 0.005 1730.483 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 vasp ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 55 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 -4.599 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 - ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 - 0.399 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570
Cu54O TTT ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 - 3447.483 0.008 1730.483 ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 vasp ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 55 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 -5.385 - ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 - ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - 0.772 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226
Cu54F TTT ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 - 3450.482 0.006 1730.483 ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 vasp ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 55 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 -4.264 - ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 - ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - 1.238 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090
Cu54Ar TTT ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 3471.432 0.007 1730.483 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 vasp ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 55 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 0.020 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 3.861 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139