ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_31 ✕ Volume ✕ no_equ_2 ✕ no_equ_3 ✕ Mass ✕ no_equ_21 ✕ no_equ_25 ✕ Calculator ✕ str_E ✕
1 Cu54Li - 1730.483 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 3438.424 - - vasp -193.113
2 BeCu54 - 1730.483 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 3440.496 - - vasp -193.566
3 Cu54B - 1730.483 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 3442.294 - - vasp -196.413
4 Cu54C - 1730.483 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 3443.495 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 - vasp -198.094
5 Cu54N - 1730.483 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 3445.491 - - vasp -198.315
6 Cu54O - 1730.483 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 3447.483 - - vasp -197.510
7 Cu54F - 1730.483 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 3450.482 - - vasp -195.280
8 Cu54Ar ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 1730.483 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 3471.432 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 vasp -190.598