ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ atom_E ✕ Username ✕ slab_E ✕ Age ✕ PBC ✕ no_equ_30 ✕ ads_E ✕ no_equ_29 ✕ no_equ_19 ✕ Charge ✕ Maximum stress ✕ str_E ✕ no_equ_4 ✕ no_equ_13 ✕ Mass ✕ no_equ_27 ✕ no_equ_26 ✕
1 Cu54Li -0.299 hecc -190.592 15M TTT - -2.222 - - 0.000 0.009 -193.113 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 3438.424 - -
2 BeCu54 -0.039 hecc -190.592 15M TTT - -2.934 - - 0.000 0.008 -193.566 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 3440.496 - -
3 Cu54B -0.349 hecc -190.592 15M TTT - -5.472 - - 0.000 0.008 -196.413 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 3442.294 - -
4 Cu54C -1.248 hecc -190.592 15M TTT - -6.254 - ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 0.000 0.008 -198.094 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 3443.495 - -
5 Cu54N -3.124 hecc -190.592 15M TTT - -4.599 - ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 0.000 0.007 -198.315 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 3445.491 - -
6 Cu54O -1.533 hecc -190.592 15M TTT - -5.385 - - 0.000 0.009 -197.510 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 3447.483 - -
7 Cu54F -0.424 hecc -190.592 15M TTT - -4.264 - - 0.000 0.009 -195.280 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 3450.482 - -
8 Cu54Ar -0.025 hecc -190.592 15M TTT ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 0.020 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 0.000 0.009 -190.598 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 3471.432 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005