ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ Charge ✕ no_equ_20 ✕ no_equ_18 ✕ str_E ✕ no_equ_24 ✕ Dipole_val ✕ atom_E ✕ no_equ_8 ✕ no_equ_28 ✕ no_equ_15 ✕
1 Cu54Li 0.000 - - -193.113 - -2.989 -0.299 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 - ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066
2 BeCu54 0.000 - ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 -193.566 - -0.069 -0.039 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 - ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774
3 Cu54B 0.000 - - -196.413 - 0.558 -0.349 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 - ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180
4 Cu54C 0.000 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 -198.094 - 0.431 -1.248 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 - ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345
5 Cu54N 0.000 - ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 -198.315 - 0.356 -3.124 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 - ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016
6 Cu54O 0.000 - - -197.510 - 0.473 -1.533 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 - ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174
7 Cu54F 0.000 - - -195.280 - 0.677 -0.424 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 - ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666
8 Cu54Ar 0.000 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 -190.598 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 -0.049 -0.025 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007