ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ no_equ_18 ✕ no_equ_12 ✕ no_equ_2 ✕ Calculator ✕
1 - ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 vasp
2 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 vasp
3 - ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 vasp
4 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 vasp
5 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 vasp
6 - ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 vasp
7 - ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 vasp
8 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 vasp