ASE database

Displaying rows 1-25 out of 31

↓ ID ✕	Formula ✕	Maximum stress ✕	no_equ_7 ✕	no_equ_22 ✕	Mass ✕	Calculator ✕	PBC ✕
1	Cu₅₄Li	0.009	ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290	-	3438.424	vasp	TTT
2	BeCu₅₄	0.008	ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799	-	3440.496	vasp	TTT
3	Cu₅₄B	0.008	ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794	-	3442.294	vasp	TTT
4	Cu₅₄C	0.008	ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061	-	3443.495	vasp	TTT
5	Cu₅₄N	0.007	ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705	-	3445.491	vasp	TTT
6	Cu₅₄O	0.009	ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941	-	3447.483	vasp	TTT
7	Cu₅₄F	0.009	ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138	-	3450.482	vasp	TTT
8	Cu₅₄Ar	0.009	ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015	ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005	3471.432	vasp	TTT