ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ PBC ✕ Mass ✕ no_equ_30 ✕ no_equ_28 ✕ slab_E ✕ no_equ_3 ✕ no_equ_26 ✕ atom_E ✕ Age ✕ no_equ_10 ✕ ads_E ✕ no_equ_9 ✕
1 Cu54Li TTT 3438.424 - - -190.592 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 - -0.299 13M ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 -2.222 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744
2 BeCu54 TTT 3440.496 - - -190.592 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 - -0.039 13M ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 -2.934 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653
3 Cu54B TTT 3442.294 - - -190.592 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 - -0.349 13M ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 -5.472 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278
4 Cu54C TTT 3443.495 - - -190.592 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 - -1.248 13M ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 -6.254 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037
5 Cu54N TTT 3445.491 - - -190.592 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 - -3.124 13M ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 -4.599 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933
6 Cu54O TTT 3447.483 - - -190.592 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 - -1.533 13M ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 -5.385 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842
7 Cu54F TTT 3450.482 - - -190.592 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 - -0.424 13M ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 -4.264 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006
8 Cu54Ar TTT 3471.432 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 -190.592 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 -0.025 13M ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 0.020 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016