ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_22 ✕ no_equ_10 ✕ no_equ_18 ✕ no_equ_3 ✕ no_equ_11 ✕ PBC ✕ no_equ_7 ✕ no_equ_2 ✕ no_equ_6 ✕ Number of atoms ✕ distance ✕ no_equ_29 ✕ Age ✕ no_equ_4 ✕ Maximum force ✕
1 Cu54Li - ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 - ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 TTT ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 55 1.865 - 13M ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 0.009
2 BeCu54 - ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 TTT ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 55 1.012 - 13M ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 0.010
3 Cu54B - ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 - ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 TTT ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 55 0.409 - 13M ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 0.005
4 Cu54C - ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 TTT ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 55 0.260 - 13M ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 0.010
5 Cu54N - ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 TTT ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 55 0.399 - 13M ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 0.005
6 Cu54O - ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 - ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 TTT ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 55 0.772 - 13M ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 0.008
7 Cu54F - ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 - ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 TTT ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 55 1.238 - 13M ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 0.006
8 Cu54Ar ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 TTT ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 55 3.861 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 13M ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 0.007