ASE database

Displaying rows 1-8 out of 8

↓ ID ✕	Formula ✕	no_equ_31 ✕	no_equ_7 ✕	atom_E ✕	Dipole_val ✕	Calculator ✕
1	Cu₅₄Li	-	ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290	-0.299	-2.989	vasp
2	BeCu₅₄	-	ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799	-0.039	-0.069	vasp
3	Cu₅₄B	-	ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794	-0.349	0.558	vasp
4	Cu₅₄C	-	ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061	-1.248	0.431	vasp
5	Cu₅₄N	-	ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705	-3.124	0.356	vasp
6	Cu₅₄O	-	ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941	-1.533	0.473	vasp
7	Cu₅₄F	-	ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138	-0.424	0.677	vasp
8	Cu₅₄Ar	ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005	ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015	-0.025	-0.049	vasp