ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_25 ✕ no_equ_17 ✕ no_equ_4 ✕ no_equ_29 ✕ no_equ_3 ✕ no_equ_6 ✕ plane_index ✕ Number of atoms ✕ distance ✕ slab_E ✕ Maximum stress ✕ no_equ_10 ✕ no_equ_27 ✕ Magnetic moment ✕ Mass ✕ str_E ✕ no_equ_28 ✕ no_equ_26 ✕ Charge ✕ no_equ_8 ✕ Dipole_val ✕
1 Cu54Li - - ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 - ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 100 55 1.865 -190.592 0.009 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 - 0.000 3438.424 -193.113 - - 0.000 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 -2.989
2 BeCu54 - 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 - ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 100 55 1.012 -190.592 0.008 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 - -0.000 3440.496 -193.566 - - 0.000 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 -0.069
3 Cu54B - 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 - ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 100 55 0.409 -190.592 0.008 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 - 0.000 3442.294 -196.413 - - 0.000 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 0.558
4 Cu54C - 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 - ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 100 55 0.260 -190.592 0.008 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 - -0.000 3443.495 -198.094 - - 0.000 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 0.431
5 Cu54N - 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 - ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 100 55 0.399 -190.592 0.007 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 - -0.000 3445.491 -198.315 - - 0.000 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 0.356
6 Cu54O - - ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 - ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 100 55 0.772 -190.592 0.009 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 - 0.000 3447.483 -197.510 - - 0.000 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 0.473
7 Cu54F - - ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 - ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 100 55 1.238 -190.592 0.009 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 - -0.000 3450.482 -195.280 - - 0.000 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 0.677
8 Cu54Ar ratio:1.38,dipole:0.000,distance:8.701,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 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 100 55 3.861 -190.592 0.009 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 -0.000 3471.432 -190.598 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 0.000 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 -0.049