ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ Maximum force ✕ no_equ_14 ✕ Calculator ✕ str_E ✕ no_equ_13 ✕
1 Cu54Li 0.009 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 vasp -193.113 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126
2 BeCu54 0.010 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 vasp -193.566 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465
3 Cu54B 0.005 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 vasp -196.413 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236
4 Cu54C 0.010 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 vasp -198.094 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632
5 Cu54N 0.005 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 vasp -198.315 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042
6 Cu54O 0.008 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 vasp -197.510 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321
7 Cu54F 0.006 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 vasp -195.280 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801
8 Cu54Ar 0.007 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 vasp -190.598 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009