ASE database

Displaying rows 1-25 out of 31

↓ ID ✕	Formula ✕	Calculator ✕	Magnetic moment ✕	no_equ_20 ✕	no_equ_8 ✕	no_equ_23 ✕
1	Cu₅₄Li	vasp	0.000	-	ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940	-
2	BeCu₅₄	vasp	-0.000	-	ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327	-
3	Cu₅₄B	vasp	0.000	-	ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122	-
4	Cu₅₄C	vasp	-0.000	ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715	ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472	-
5	Cu₅₄N	vasp	-0.000	-	ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917	-
6	Cu₅₄O	vasp	0.000	-	ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973	-
7	Cu₅₄F	vasp	-0.000	-	ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537	-
8	Cu₅₄Ar	vasp	-0.000	ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005	ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017	ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005