ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ no_equ_27 ✕ no_equ_7 ✕ Maximum force ✕ no_equ_8 ✕ Dipole_val ✕ no_equ_28 ✕ no_equ_11 ✕ Maximum stress ✕ no_equ_29 ✕ no_equ_22 ✕ no_equ_2 ✕ no_equ_12 ✕ ads_site ✕ no_equ_19 ✕ no_equ_18 ✕ no_equ_23 ✕
1 Cu54Li - ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 0.009 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 -2.989 - ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 0.009 - - ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 f - - -
2 BeCu54 - ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 0.010 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 -0.069 - ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 0.008 - - ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 f - ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 -
3 Cu54B - ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 0.005 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 0.558 - ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 0.008 - - ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 f - - -
4 Cu54C - ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 0.010 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 0.431 - ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 0.008 - - ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 f ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 -
5 Cu54N - ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 0.005 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 0.356 - ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 0.007 - - ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 f ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 -
6 Cu54O - ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 0.008 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 0.473 - ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 0.009 - - ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 f - - -
7 Cu54F - ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 0.006 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 0.677 - ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 0.009 - - ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 f - - -
8 Cu54Ar ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 0.007 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 -0.049 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 0.009 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 f ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005