ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ Age ✕ no_equ_9 ✕ no_equ_11 ✕ no_equ_27 ✕ no_equ_17 ✕ no_equ_4 ✕ Calculator ✕ no_equ_24 ✕ atom_E ✕
1 Cu54Li 15M ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - - ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 vasp - -0.299
2 BeCu54 15M ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 - ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 vasp - -0.039
3 Cu54B 15M ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 vasp - -0.349
4 Cu54C 15M ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 - ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 vasp - -1.248
5 Cu54N 15M ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 - ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 vasp - -3.124
6 Cu54O 15M ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - - ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 vasp - -1.533
7 Cu54F 15M ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - - ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 vasp - -0.424
8 Cu54Ar 15M ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 vasp ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 -0.025