ASE database

Displaying rows 1-25 out of 31
Formula ✕ Calculator ✕ Dipole_val ✕ Maximum force ✕ no_equ_30 ✕ no_equ_1 ✕ no_equ_19 ✕ no_equ_26 ✕ no_equ_21 ✕ no_equ_16 ✕ no_equ_22 ✕ Energy ✕ no_equ_28 ✕ Mass ✕ str_E ✕ no_equ_2 ✕ no_equ_17 ✕ slab_E ✕ no_equ_12 ✕ no_equ_9 ✕ no_equ_11 ✕ no_equ_4 ✕ ads_site ✕ no_equ_6 ✕ no_equ_29 ✕ Number of atoms ✕ no_equ_31 ✕ no_equ_23 ✕ Magnetic moment ✕ no_equ_14 ✕ no_equ_20 ✕ Maximum stress ✕ PBC ✕ ads_E ✕ atom_E ✕ no_equ_10 ✕ no_equ_8 ✕
Cu54Li vasp -2.989 0.009 - ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 - - - ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 - -193.113 - 3438.424 -193.113 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 - -190.592 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 f ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 - 55 - - 0.000 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 - 0.009 TTT -2.222 -0.299 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940
BeCu54 vasp -0.069 0.010 - ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 - - - ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 - -193.566 - 3440.496 -193.566 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 -190.592 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 f ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 - 55 - - -0.000 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 - 0.008 TTT -2.934 -0.039 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327
Cu54B vasp 0.558 0.005 - ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 - - - ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 - -196.413 - 3442.294 -196.413 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 -190.592 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 f ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 - 55 - - 0.000 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 - 0.008 TTT -5.472 -0.349 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122
Cu54C vasp 0.431 0.010 - ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 - ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 - -198.094 - 3443.495 -198.094 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 -190.592 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 f ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 - 55 - - -0.000 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 0.008 TTT -6.254 -1.248 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472
Cu54N vasp 0.356 0.005 - ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 - - ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 - -198.315 - 3445.491 -198.315 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 -190.592 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 f ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 - 55 - - -0.000 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 - 0.007 TTT -4.599 -3.124 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917
Cu54O vasp 0.473 0.008 - ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 - - - ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 - -197.510 - 3447.483 -197.510 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 - -190.592 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 f ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 - 55 - - 0.000 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 - 0.009 TTT -5.385 -1.533 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973
Cu54F vasp 0.677 0.006 - ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 - - - - - -195.280 - 3450.482 -195.280 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 - -190.592 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 f ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 - 55 - - -0.000 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 - 0.009 TTT -4.264 -0.424 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537
Cu54Ar vasp -0.049 0.007 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 -190.598 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 3471.432 -190.598 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 -190.592 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 f ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 55 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 -0.000 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 0.009 TTT 0.020 -0.025 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017