ASE database

Displaying rows 1-25 out of 31

↓ ID ✕	Formula ✕	Calculator ✕	no_equ_3 ✕	no_equ_23 ✕	no_equ_8 ✕
1	Cu₅₄Li	vasp	ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949	-	ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940
2	BeCu₅₄	vasp	ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237	-	ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327
3	Cu₅₄B	vasp	ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490	-	ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122
4	Cu₅₄C	vasp	ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762	-	ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472
5	Cu₅₄N	vasp	ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570	-	ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917
6	Cu₅₄O	vasp	ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226	-	ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973
7	Cu₅₄F	vasp	ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090	-	ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537
8	Cu₅₄Ar	vasp	ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139	ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005	ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017