ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ ads_E ✕ Energy ✕ atom_E ✕ no_equ_31 ✕ slab_E ✕ no_equ_2 ✕ no_equ_21 ✕ PBC ✕ no_equ_15 ✕ Maximum stress ✕
1 Cu54Li -2.222 -193.113 -0.299 - -190.592 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 - TTT ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 0.009
2 BeCu54 -2.934 -193.566 -0.039 - -190.592 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 - TTT ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 0.008
3 Cu54B -5.472 -196.413 -0.349 - -190.592 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 - TTT ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 0.008
4 Cu54C -6.254 -198.094 -1.248 - -190.592 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 TTT ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 0.008
5 Cu54N -4.599 -198.315 -3.124 - -190.592 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 - TTT ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 0.007
6 Cu54O -5.385 -197.510 -1.533 - -190.592 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 - TTT ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 0.009
7 Cu54F -4.264 -195.280 -0.424 - -190.592 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 - TTT ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 0.009
8 Cu54Ar 0.020 -190.598 -0.025 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 -190.592 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 TTT ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 0.009