ASE database

Displaying rows 1-25 out of 31
↓ ID ✕ Formula ✕ Charge ✕ no_equ_24 ✕ Maximum force ✕ Energy ✕ no_equ_4 ✕ Number of atoms ✕ no_equ_11 ✕ no_equ_7 ✕ no_equ_29 ✕ no_equ_16 ✕
1 Cu54Li 0.000 - 0.009 -193.113 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 55 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 - ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058
2 BeCu54 0.000 - 0.010 -193.566 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 55 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 - ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696
3 Cu54B 0.000 - 0.005 -196.413 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 55 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 - ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007
4 Cu54C 0.000 - 0.010 -198.094 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 55 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 - ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513
5 Cu54N 0.000 - 0.005 -198.315 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 55 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 - ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007
6 Cu54O 0.000 - 0.008 -197.510 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 55 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 - ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168
7 Cu54F 0.000 - 0.006 -195.280 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 55 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 - -
8 Cu54Ar 0.000 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 0.007 -190.598 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 55 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006