ASE database

Displaying rows 1-25 out of 31

↓ ID ✕	Formula ✕	Calculator ✕	Dipole_val ✕	Maximum force ✕	no_equ_30 ✕	no_equ_1 ✕	no_equ_19 ✕
1	Cu₅₄Li	vasp	-2.989	0.009	-	ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046	-
2	BeCu₅₄	vasp	-0.069	0.010	-	ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046	-
3	Cu₅₄B	vasp	0.558	0.005	-	ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781	-
4	Cu₅₄C	vasp	0.431	0.010	-	ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493	ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837
5	Cu₅₄N	vasp	0.356	0.005	-	ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448	ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002
6	Cu₅₄O	vasp	0.473	0.008	-	ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372	-
7	Cu₅₄F	vasp	0.677	0.006	-	ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084	-
8	Cu₅₄Ar	vasp	-0.049	0.007	ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005	ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500	ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005