ASE database

Displaying rows 1-25 out of 2180
↓ ID ✕ Formula ✕ PBC ✕ no_equ_10 ✕ no_equ_29 ✕ no_equ_31 ✕ no_equ_15 ✕ slab_E ✕ no_equ_2 ✕ Maximum stress ✕ Mass ✕ ads_E ✕ no_equ_4 ✕ atom_E ✕ no_equ_25 ✕
1 Cu54Li TTT ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 - - ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 -190.592 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 0.009 3438.424 -2.222 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 -0.299 -
2 BeCu54 TTT ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 - - ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 -190.592 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 0.008 3440.496 -2.934 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 -0.039 -
3 Cu54B TTT ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 - - ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 -190.592 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 0.008 3442.294 -5.472 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 -0.349 -
4 Cu54C TTT ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 - - ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 -190.592 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 0.008 3443.495 -6.254 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 -1.248 -
5 Cu54N TTT ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 - - ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 -190.592 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 0.007 3445.491 -4.599 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 -3.124 -
6 Cu54O TTT ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 - - ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 -190.592 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 0.009 3447.483 -5.385 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 -1.533 -
7 Cu54F TTT ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 - - ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 -190.592 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 0.009 3450.482 -4.264 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 -0.424 -
8 Cu54Ar TTT ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 -190.592 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 0.009 3471.432 0.020 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 -0.025 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005