ASE database

Displaying rows 1-8 out of 8
Formula ✕ no_equ_15 ✕ no_equ_29 ✕ PBC ✕ no_equ_12 ✕ no_equ_25 ✕ no_equ_7 ✕ Dipole_val ✕ no_equ_10 ✕ no_equ_1 ✕ distance ✕ Number of atoms ✕ no_equ_16 ✕ atom_E ✕ no_equ_4 ✕
Cu54Li ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 - TTT ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 - ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 -2.989 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 1.865 55 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 -0.299 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141
BeCu54 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 - TTT ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 - ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 -0.069 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 1.012 55 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 -0.039 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616
Cu54B ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 - TTT ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 - ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 0.558 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 0.409 55 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 -0.349 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662
Cu54C ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 - TTT ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 - ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 0.431 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 0.260 55 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 -1.248 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427
Cu54N ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 - TTT ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 - ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 0.356 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 0.399 55 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 -3.124 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725
Cu54O ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 - TTT ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 - ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 0.473 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 0.772 55 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 -1.533 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406
Cu54F ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 - TTT ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 - ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 0.677 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 1.238 55 - -0.424 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335
Cu54Ar ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 TTT ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 -0.049 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 3.861 55 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 -0.025 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057