ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ Mass ✕ atom_E ✕ no_equ_3 ✕ no_equ_23 ✕ no_equ_15 ✕ no_equ_12 ✕ slab_E ✕ no_equ_4 ✕ Charge ✕ no_equ_30 ✕ no_equ_10 ✕ Maximum force ✕ Maximum stress ✕ ads_E ✕ ads_site ✕ Dipole_val ✕
1 Cu54Li 3438.424 -0.299 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 - ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 -190.592 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 0.000 - ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 0.009 0.009 -2.222 f -2.989
2 BeCu54 3440.496 -0.039 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 - ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 -190.592 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 0.000 - ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 0.010 0.008 -2.934 f -0.069
3 Cu54B 3442.294 -0.349 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 - ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 -190.592 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 0.000 - ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 0.005 0.008 -5.472 f 0.558
4 Cu54C 3443.495 -1.248 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 - ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 -190.592 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 0.000 - ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 0.010 0.008 -6.254 f 0.431
5 Cu54N 3445.491 -3.124 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 - ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 -190.592 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 0.000 - ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 0.005 0.007 -4.599 f 0.356
6 Cu54O 3447.483 -1.533 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 - ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 -190.592 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 0.000 - ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 0.008 0.009 -5.385 f 0.473
7 Cu54F 3450.482 -0.424 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 - ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 -190.592 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 0.000 - ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 0.006 0.009 -4.264 f 0.677
8 Cu54Ar 3471.432 -0.025 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 -190.592 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 0.000 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 0.007 0.009 0.020 f -0.049