ASE database

Displaying rows 1-25 out of 31
↓ ID ✕ Formula ✕ Number of atoms ✕ str_E ✕ no_equ_3 ✕ no_equ_13 ✕ Charge ✕ Maximum stress ✕ no_equ_8 ✕ no_equ_16 ✕ no_equ_9 ✕
1 Cu54Li 55 -193.113 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 0.000 0.009 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744
2 BeCu54 55 -193.566 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 0.000 0.008 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653
3 Cu54B 55 -196.413 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 0.000 0.008 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278
4 Cu54C 55 -198.094 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 0.000 0.008 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037
5 Cu54N 55 -198.315 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 0.000 0.007 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933
6 Cu54O 55 -197.510 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 0.000 0.009 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842
7 Cu54F 55 -195.280 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 0.000 0.009 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 - ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006
8 Cu54Ar 55 -190.598 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 0.000 0.009 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016