ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_24 ✕ no_equ_31 ✕ no_equ_9 ✕ Maximum force ✕ str_E ✕ no_equ_28 ✕ atom_E ✕ no_equ_18 ✕ Energy ✕ no_equ_2 ✕ no_equ_16 ✕
1 Cu54Li - - ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 0.009 -193.113 - -0.299 - -193.113 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058
2 BeCu54 - - ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 0.010 -193.566 - -0.039 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 -193.566 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696
3 Cu54B - - ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 0.005 -196.413 - -0.349 - -196.413 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007
4 Cu54C - - ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 0.010 -198.094 - -1.248 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 -198.094 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513
5 Cu54N - - ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 0.005 -198.315 - -3.124 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 -198.315 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007
6 Cu54O - - ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 0.008 -197.510 - -1.533 - -197.510 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168
7 Cu54F - - ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 0.006 -195.280 - -0.424 - -195.280 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 -
8 Cu54Ar ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 0.007 -190.598 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 -0.025 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 -190.598 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006