ASE database

Displaying rows 1-25 out of 2180
↓ ID ✕ Formula ✕ no_equ_2 ✕ no_equ_22 ✕ no_equ_6 ✕ distance ✕ ads_site ✕ no_equ_25 ✕ no_equ_17 ✕ no_equ_16 ✕ no_equ_4 ✕ no_equ_1 ✕ no_equ_14 ✕ Calculator ✕ PBC ✕ Age ✕ no_equ_8 ✕ no_equ_28 ✕ Mass ✕ no_equ_15 ✕ no_equ_19 ✕ no_equ_3 ✕ atom_E ✕ no_equ_18 ✕ str_E ✕ Maximum force ✕
1 Cu54Li ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 - ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 1.865 f - - ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 vasp TTT 13M ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 - 3438.424 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 - ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 -0.299 - -193.113 0.009
2 BeCu54 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 - ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 1.012 f - ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 vasp TTT 13M ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 - 3440.496 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 - ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 -0.039 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 -193.566 0.010
3 Cu54B ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 - ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 0.409 f - ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 vasp TTT 13M ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 - 3442.294 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 - ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 -0.349 - -196.413 0.005
4 Cu54C ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 - ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 0.260 f - ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 vasp TTT 13M ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 - 3443.495 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 -1.248 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 -198.094 0.010
5 Cu54N ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 - ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 0.399 f - ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 vasp TTT 13M ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 - 3445.491 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 -3.124 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 -198.315 0.005
6 Cu54O ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 - ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 0.772 f - - ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 vasp TTT 13M ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 - 3447.483 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 - ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 -1.533 - -197.510 0.008
7 Cu54F ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 - ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 1.238 f - - - ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 vasp TTT 13M ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 - 3450.482 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 - ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 -0.424 - -195.280 0.006
8 Cu54Ar ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 3.861 f ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 vasp TTT 13M ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 3471.432 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 -0.025 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 -190.598 0.007