ASE database

Displaying rows 1-18 out of 18
↓ ID ✕ no_equ_21 ✕ no_equ_14 ✕ no_equ_22 ✕ Calculator ✕ no_equ_15 ✕ Magnetic moment ✕ Dipole_val ✕ no_equ_4 ✕
1 - ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 - vasp ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 0.000 -2.989 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141
2 - ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 - vasp ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 -0.000 -0.069 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616
3 - ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 - vasp ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 0.000 0.558 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662
4 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 - vasp ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 -0.000 0.431 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427
5 - ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 - vasp ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 -0.000 0.356 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725
6 - ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 - vasp ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 0.000 0.473 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406
7 - ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 - vasp ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 -0.000 0.677 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335
8 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 vasp ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 -0.000 -0.049 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057