ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ Maximum force ✕ no_equ_20 ✕ slab_E ✕ no_equ_13 ✕ ads_E ✕ no_equ_26 ✕ no_equ_16 ✕ no_equ_5 ✕ Number of atoms ✕ ads_site ✕ Dipole_val ✕ atom_E ✕ no_equ_27 ✕ Username ✕ Age ✕ no_equ_7 ✕ no_equ_12 ✕ Maximum stress ✕
1 Cu54Li 0.009 - -190.592 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 -2.222 - ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 55 f -2.989 -0.299 - hecc 13M ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 0.009
2 BeCu54 0.010 - -190.592 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 -2.934 - ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 55 f -0.069 -0.039 - hecc 13M ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 0.008
3 Cu54B 0.005 - -190.592 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 -5.472 - ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 55 f 0.558 -0.349 - hecc 13M ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 0.008
4 Cu54C 0.010 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 -190.592 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 -6.254 - ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 55 f 0.431 -1.248 - hecc 13M ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 0.008
5 Cu54N 0.005 - -190.592 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 -4.599 - ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 55 f 0.356 -3.124 - hecc 13M ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 0.007
6 Cu54O 0.008 - -190.592 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 -5.385 - ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 55 f 0.473 -1.533 - hecc 13M ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 0.009
7 Cu54F 0.006 - -190.592 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 -4.264 - - ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 55 f 0.677 -0.424 - hecc 13M ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 0.009
8 Cu54Ar 0.007 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 -190.592 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 0.020 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 55 f -0.049 -0.025 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 hecc 13M ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 0.009