ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ ads_E ✕ no_equ_8 ✕ PBC ✕ no_equ_16 ✕ Magnetic moment ✕ no_equ_18 ✕ distance ✕ no_equ_30 ✕ str_E ✕ no_equ_24 ✕ no_equ_19 ✕ no_equ_26 ✕ no_equ_25 ✕ Maximum stress ✕ no_equ_28 ✕ no_equ_7 ✕ slab_E ✕ Energy ✕ atom_E ✕ no_equ_9 ✕ Mass ✕ no_equ_6 ✕
1 Cu54Li -2.222 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 TTT ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 0.000 - 1.865 - -193.113 - - - - 0.009 - ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 -190.592 -193.113 -0.299 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 3438.424 ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776
2 BeCu54 -2.934 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 TTT ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 -0.000 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 1.012 - -193.566 - - - - 0.008 - ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 -190.592 -193.566 -0.039 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 3440.496 ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506
3 Cu54B -5.472 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 TTT ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 0.000 - 0.409 - -196.413 - - - - 0.008 - ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 -190.592 -196.413 -0.349 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 3442.294 ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361
4 Cu54C -6.254 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 TTT ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 -0.000 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 0.260 - -198.094 - ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 - - 0.008 - ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 -190.592 -198.094 -1.248 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 3443.495 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915
5 Cu54N -4.599 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 TTT ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 -0.000 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 0.399 - -198.315 - ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 - - 0.007 - ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 -190.592 -198.315 -3.124 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 3445.491 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404
6 Cu54O -5.385 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 TTT ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 0.000 - 0.772 - -197.510 - - - - 0.009 - ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 -190.592 -197.510 -1.533 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 3447.483 ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883
7 Cu54F -4.264 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 TTT - -0.000 - 1.238 - -195.280 - - - - 0.009 - ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 -190.592 -195.280 -0.424 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 3450.482 ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859
8 Cu54Ar 0.020 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 TTT ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 -0.000 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 3.861 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 -190.598 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 0.009 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 -190.592 -190.598 -0.025 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 3471.432 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007