ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_2 ✕ no_equ_4 ✕ atom_E ✕ Maximum force ✕ Charge ✕ no_equ_30 ✕ Username ✕ no_equ_8 ✕ no_equ_29 ✕ no_equ_17 ✕ PBC ✕
1 Cu54Li ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 -0.299 0.009 0.000 - hecc ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 - - TTT
2 BeCu54 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 -0.039 0.010 0.000 - hecc ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 - ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 TTT
3 Cu54B ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 -0.349 0.005 0.000 - hecc ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 - ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 TTT
4 Cu54C ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 -1.248 0.010 0.000 - hecc ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 - ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 TTT
5 Cu54N ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 -3.124 0.005 0.000 - hecc ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 - ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 TTT
6 Cu54O ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 -1.533 0.008 0.000 - hecc ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 - - TTT
7 Cu54F ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 -0.424 0.006 0.000 - hecc ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 - - TTT
8 Cu54Ar ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 -0.025 0.007 0.000 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 hecc ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 TTT