ASE database

Displaying rows 1-8 out of 8

↓ ID ✕	Formula ✕	no_equ_7 ✕	no_equ_18 ✕	no_equ_29 ✕	Calculator ✕
1	Cu₅₄Li	ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290	-	-	vasp
2	BeCu₅₄	ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799	ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761	-	vasp
3	Cu₅₄B	ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794	-	-	vasp
4	Cu₅₄C	ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061	ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335	-	vasp
5	Cu₅₄N	ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705	ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002	-	vasp
6	Cu₅₄O	ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941	-	-	vasp
7	Cu₅₄F	ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138	-	-	vasp
8	Cu₅₄Ar	ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015	ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005	ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005	vasp