ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ slab_E ✕ no_equ_5 ✕ ads_site ✕ no_equ_25 ✕ ads_E ✕ atom_E ✕ Charge ✕ no_equ_20 ✕ PBC ✕
1 Cu54Li -190.592 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 f - -2.222 -0.299 0.000 - TTT
2 BeCu54 -190.592 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 f - -2.934 -0.039 0.000 - TTT
3 Cu54B -190.592 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 f - -5.472 -0.349 0.000 - TTT
4 Cu54C -190.592 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 f - -6.254 -1.248 0.000 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 TTT
5 Cu54N -190.592 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 f - -4.599 -3.124 0.000 - TTT
6 Cu54O -190.592 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 f - -5.385 -1.533 0.000 - TTT
7 Cu54F -190.592 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 f - -4.264 -0.424 0.000 - TTT
8 Cu54Ar -190.592 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 f ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 0.020 -0.025 0.000 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 TTT