ASE database

Displaying rows 1-8 out of 8

↓ ID ✕	Formula ✕	str_E ✕	Number of atoms ✕	no_equ_12 ✕	no_equ_15 ✕	no_equ_30 ✕	atom_E ✕	Maximum force ✕
1	Cu₅₄Li	-193.113	55	ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165	ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066	-	-0.299	0.009
2	BeCu₅₄	-193.566	55	ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632	ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774	-	-0.039	0.010
3	Cu₅₄B	-196.413	55	ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303	ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180	-	-0.349	0.005
4	Cu₅₄C	-198.094	55	ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531	ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345	-	-1.248	0.010
5	Cu₅₄N	-198.315	55	ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068	ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016	-	-3.124	0.005
6	Cu₅₄O	-197.510	55	ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372	ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174	-	-1.533	0.008
7	Cu₅₄F	-195.280	55	ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889	ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666	-	-0.424	0.006
8	Cu₅₄Ar	-190.598	55	ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010	ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007	ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005	-0.025	0.007