ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ Age ✕ no_equ_4 ✕ PBC ✕ no_equ_27 ✕ ads_E ✕ no_equ_2 ✕ no_equ_9 ✕ ads_site ✕ slab_E ✕ no_equ_25 ✕ no_equ_8 ✕ no_equ_3 ✕ distance ✕ no_equ_16 ✕ Mass ✕ no_equ_26 ✕ no_equ_20 ✕ no_equ_1 ✕ Calculator ✕ no_equ_14 ✕ no_equ_29 ✕ atom_E ✕ no_equ_18 ✕
1 Cu54Li 13M ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 TTT - -2.222 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 f -190.592 - ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 1.865 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 3438.424 - - ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 vasp ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 - -0.299 -
2 BeCu54 13M ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 TTT - -2.934 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 f -190.592 - ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 1.012 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 3440.496 - - ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 vasp ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 - -0.039 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761
3 Cu54B 13M ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 TTT - -5.472 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 f -190.592 - ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 0.409 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 3442.294 - - ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 vasp ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 - -0.349 -
4 Cu54C 13M ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 TTT - -6.254 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 f -190.592 - ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 0.260 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 3443.495 - ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 vasp ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 - -1.248 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335
5 Cu54N 13M ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 TTT - -4.599 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 f -190.592 - ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 0.399 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 3445.491 - - ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 vasp ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 - -3.124 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002
6 Cu54O 13M ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 TTT - -5.385 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 f -190.592 - ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 0.772 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 3447.483 - - ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 vasp ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 - -1.533 -
7 Cu54F 13M ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 TTT - -4.264 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 f -190.592 - ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 1.238 - 3450.482 - - ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 vasp ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 - -0.424 -
8 Cu54Ar 13M ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 TTT ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 0.020 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 f -190.592 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 3.861 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 3471.432 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 vasp ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 -0.025 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005