ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_5 ✕ no_equ_11 ✕ no_equ_20 ✕ distance ✕ no_equ_26 ✕ ads_site ✕ no_equ_2 ✕ str_E ✕ Calculator ✕ no_equ_31 ✕ no_equ_30 ✕ no_equ_3 ✕ no_equ_9 ✕ no_equ_4 ✕ atom_E ✕ no_equ_23 ✕ Username ✕ Age ✕ no_equ_7 ✕ no_equ_25 ✕ Mass ✕
1 Cu54Li ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - 1.865 - f ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 -193.113 vasp - - ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 -0.299 - hecc 13M ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 - 3438.424
2 BeCu54 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 - 1.012 - f ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 -193.566 vasp - - ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 -0.039 - hecc 13M ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 - 3440.496
3 Cu54B ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - 0.409 - f ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 -196.413 vasp - - ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 -0.349 - hecc 13M ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 - 3442.294
4 Cu54C ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 0.260 - f ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 -198.094 vasp - - ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 -1.248 - hecc 13M ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 - 3443.495
5 Cu54N ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 - 0.399 - f ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 -198.315 vasp - - ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 -3.124 - hecc 13M ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 - 3445.491
6 Cu54O ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - 0.772 - f ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 -197.510 vasp - - ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 -1.533 - hecc 13M ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 - 3447.483
7 Cu54F ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - 1.238 - f ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 -195.280 vasp - - ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 -0.424 - hecc 13M ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 - 3450.482
8 Cu54Ar ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 3.861 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 f ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 -190.598 vasp ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 -0.025 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 hecc 13M ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 3471.432