ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_4 ✕ atom_E ✕ Maximum force ✕ Charge ✕ no_equ_30 ✕ Username ✕ no_equ_8 ✕ no_equ_29 ✕ no_equ_17 ✕ PBC ✕ no_equ_13 ✕ no_equ_18 ✕ ads_E ✕ no_equ_31 ✕
1 Cu54Li 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 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 - -2.222 -
2 BeCu54 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 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 -2.934 -
3 Cu54B 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 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 - -5.472 -
4 Cu54C 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 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 -6.254 -
5 Cu54N 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 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 -4.599 -
6 Cu54O 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 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 - -5.385 -
7 Cu54F 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 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 - -4.264 -
8 Cu54Ar 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 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 0.020 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005