ASE database

Displaying rows 1-8 out of 8

Formula ✕	no_equ_24 ✕	no_equ_27 ✕	Energy ✕	Username ✕	plane_index ✕	ads_site ✕	atom_E ✕	no_equ_6 ✕	Calculator ✕
Cu₅₄Li	-	-	-193.113	hecc	100	f	-0.299	ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776	vasp
BeCu₅₄	-	-	-193.566	hecc	100	f	-0.039	ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506	vasp
Cu₅₄B	-	-	-196.413	hecc	100	f	-0.349	ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361	vasp
Cu₅₄C	-	-	-198.094	hecc	100	f	-1.248	ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915	vasp
Cu₅₄N	-	-	-198.315	hecc	100	f	-3.124	ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404	vasp
Cu₅₄O	-	-	-197.510	hecc	100	f	-1.533	ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883	vasp
Cu₅₄F	-	-	-195.280	hecc	100	f	-0.424	ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859	vasp
Cu₅₄Ar	ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005	ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005	-190.598	hecc	100	f	-0.025	ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007	vasp