ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ Energy ✕ no_equ_3 ✕ no_equ_10 ✕ no_equ_26 ✕ Maximum stress ✕ no_equ_19 ✕ no_equ_29 ✕
1 Cu54Li -193.113 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 - 0.009 - -
2 BeCu54 -193.566 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 - 0.008 - -
3 Cu54B -196.413 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 - 0.008 - -
4 Cu54C -198.094 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 - 0.008 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 -
5 Cu54N -198.315 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 - 0.007 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 -
6 Cu54O -197.510 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 - 0.009 - -
7 Cu54F -195.280 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 - 0.009 - -
8 Cu54Ar -190.598 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 0.009 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005