ASE database

Displaying rows 1-8 out of 8
Formula ✕ atom_E ✕ no_equ_4 ✕ no_equ_12 ✕ no_equ_26 ✕ no_equ_31 ✕ Age ✕ Magnetic moment ✕ str_E ✕ no_equ_8 ✕ no_equ_16 ✕ Number of atoms ✕ no_equ_22 ✕ Volume ✕ Mass ✕ no_equ_1 ✕ Energy ✕ distance ✕ Maximum stress ✕ no_equ_7 ✕ no_equ_5 ✕
Cu54Li -0.299 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 - - 13M 0.000 -193.113 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 55 - 1730.483 3438.424 ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 -193.113 1.865 0.009 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040
BeCu54 -0.039 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 - - 13M -0.000 -193.566 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 55 - 1730.483 3440.496 ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 -193.566 1.012 0.008 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935
Cu54B -0.349 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 - - 13M 0.000 -196.413 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 55 - 1730.483 3442.294 ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 -196.413 0.409 0.008 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579
Cu54C -1.248 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 - - 13M -0.000 -198.094 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 55 - 1730.483 3443.495 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 -198.094 0.260 0.008 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223
Cu54N -3.124 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 - - 13M -0.000 -198.315 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 55 - 1730.483 3445.491 ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 -198.315 0.399 0.007 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655
Cu54O -1.533 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 - - 13M 0.000 -197.510 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 55 - 1730.483 3447.483 ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 -197.510 0.772 0.009 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283
Cu54F -0.424 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 - - 13M -0.000 -195.280 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 - 55 - 1730.483 3450.482 ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 -195.280 1.238 0.009 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212
Cu54Ar -0.025 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 13M -0.000 -190.598 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 55 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 1730.483 3471.432 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 -190.598 3.861 0.009 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014