ASE database

Displaying rows 1-25 out of 594

↓ ID ✕	Formula ✕	Username ✕	no_equ_11 ✕	no_equ_22 ✕	Calculator ✕	Number of atoms ✕	ads_site ✕	no_equ_28 ✕
1	Cu₅₄Li	hecc	ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244	-	vasp	55	f	-
2	BeCu₅₄	hecc	ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313	-	vasp	55	f	-
3	Cu₅₄B	hecc	ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989	-	vasp	55	f	-
4	Cu₅₄C	hecc	ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693	-	vasp	55	f	-
5	Cu₅₄N	hecc	ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162	-	vasp	55	f	-
6	Cu₅₄O	hecc	ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537	-	vasp	55	f	-
7	Cu₅₄F	hecc	ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125	-	vasp	55	f	-
8	Cu₅₄Ar	hecc	ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012	ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005	vasp	55	f	ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005

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