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 ✕ Number of atoms ✕ no_equ_7 ✕ no_equ_13 ✕
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 55 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126
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 55 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465
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 55 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236
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 55 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632
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 55 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042
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 55 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321
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 55 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801
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 55 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009