ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ Calculator ✕ no_equ_9 ✕ Number of atoms ✕ plane_index ✕ no_equ_7 ✕
1 Cu54Li vasp ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 55 100 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290
2 BeCu54 vasp ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 55 100 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799
3 Cu54B vasp ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 55 100 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794
4 Cu54C vasp ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 55 100 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061
5 Cu54N vasp ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 55 100 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705
6 Cu54O vasp ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 55 100 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941
7 Cu54F vasp ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 55 100 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138
8 Cu54Ar vasp ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 55 100 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015