ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ no_equ_31 ✕ no_equ_7 ✕ atom_E ✕ Dipole_val ✕ Calculator ✕ no_equ_6 ✕ no_equ_20 ✕ no_equ_19 ✕
1 - ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 -0.299 -2.989 vasp ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 - -
2 - ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 -0.039 -0.069 vasp ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 - -
3 - ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 -0.349 0.558 vasp ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 - -
4 - ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 -1.248 0.431 vasp ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837
5 - ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 -3.124 0.356 vasp ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 - ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002
6 - ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 -1.533 0.473 vasp ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 - -
7 - ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 -0.424 0.677 vasp ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 - -
8 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 -0.025 -0.049 vasp ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005