ASE database

Displaying rows 1-25 out of 31
↓ ID ✕ Formula ✕ Username ✕ no_equ_6 ✕ Charge ✕ Magnetic moment ✕ Mass ✕ ads_E ✕ no_equ_25 ✕ Maximum force ✕ no_equ_1 ✕ no_equ_2 ✕ Calculator ✕ no_equ_3 ✕ Volume ✕ distance ✕
1 Cu54Li hecc ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 0.000 0.000 3438.424 -2.222 - 0.009 ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 vasp ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 1730.483 1.865
2 BeCu54 hecc ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 0.000 -0.000 3440.496 -2.934 - 0.010 ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 vasp ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 1730.483 1.012
3 Cu54B hecc ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 0.000 0.000 3442.294 -5.472 - 0.005 ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 vasp ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 1730.483 0.409
4 Cu54C hecc ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 0.000 -0.000 3443.495 -6.254 - 0.010 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 vasp ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 1730.483 0.260
5 Cu54N hecc ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 0.000 -0.000 3445.491 -4.599 - 0.005 ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 vasp ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 1730.483 0.399
6 Cu54O hecc ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 0.000 0.000 3447.483 -5.385 - 0.008 ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 vasp ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 1730.483 0.772
7 Cu54F hecc ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 0.000 -0.000 3450.482 -4.264 - 0.006 ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 vasp ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 1730.483 1.238
8 Cu54Ar hecc ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 0.000 -0.000 3471.432 0.020 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 0.007 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 vasp ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 1730.483 3.861