ASE database

Displaying rows 1-8 out of 8

↓ ID ✕	Formula ✕	Maximum stress ✕	no_equ_22 ✕	Charge ✕	no_equ_16 ✕	plane_index ✕	Number of atoms ✕	Energy ✕	no_equ_19 ✕	Calculator ✕
1	Cu₅₄Li	0.009	-	0.000	ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058	100	55	-193.113	-	vasp
2	BeCu₅₄	0.008	-	0.000	ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696	100	55	-193.566	-	vasp
3	Cu₅₄B	0.008	-	0.000	ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007	100	55	-196.413	-	vasp
4	Cu₅₄C	0.008	-	0.000	ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513	100	55	-198.094	ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837	vasp
5	Cu₅₄N	0.007	-	0.000	ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007	100	55	-198.315	ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002	vasp
6	Cu₅₄O	0.009	-	0.000	ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168	100	55	-197.510	-	vasp
7	Cu₅₄F	0.009	-	0.000	-	100	55	-195.280	-	vasp
8	Cu₅₄Ar	0.009	ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005	0.000	ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006	100	55	-190.598	ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005	vasp