ASE database

Displaying rows 1-25 out of 31

↓ ID ✕	Formula ✕	Calculator ✕	ads_E ✕	PBC ✕	no_equ_11 ✕	no_equ_25 ✕	Charge ✕
1	Cu₅₄Li	vasp	-2.222	TTT	ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244	-	0.000
2	BeCu₅₄	vasp	-2.934	TTT	ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313	-	0.000
3	Cu₅₄B	vasp	-5.472	TTT	ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989	-	0.000
4	Cu₅₄C	vasp	-6.254	TTT	ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693	-	0.000
5	Cu₅₄N	vasp	-4.599	TTT	ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162	-	0.000
6	Cu₅₄O	vasp	-5.385	TTT	ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537	-	0.000
7	Cu₅₄F	vasp	-4.264	TTT	ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125	-	0.000
8	Cu₅₄Ar	vasp	0.020	TTT	ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012	ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005	0.000