ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Volume ✕ Charge ✕ no_equ_16 ✕ no_equ_27 ✕ Calculator ✕ no_equ_13 ✕ no_equ_3 ✕
1 1730.483 0.000 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 - vasp ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949
2 1730.483 0.000 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 - vasp ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237
3 1730.483 0.000 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 - vasp ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490
4 1730.483 0.000 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 - vasp ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762
5 1730.483 0.000 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 - vasp ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570
6 1730.483 0.000 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 - vasp ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226
7 1730.483 0.000 - - vasp ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090
8 1730.483 0.000 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 vasp ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139