ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_9 ✕ str_E ✕ ads_site ✕ no_equ_10 ✕ Age ✕ no_equ_14 ✕ Energy ✕ Calculator ✕ no_equ_6 ✕
1 Cu54Li ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 -193.113 f ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 15M ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 -193.113 vasp ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776
2 BeCu54 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 -193.566 f ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 15M ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 -193.566 vasp ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506
3 Cu54B ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 -196.413 f ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 15M ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 -196.413 vasp ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361
4 Cu54C ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 -198.094 f ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 15M ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 -198.094 vasp ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915
5 Cu54N ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 -198.315 f ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 15M ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 -198.315 vasp ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404
6 Cu54O ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 -197.510 f ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 15M ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 -197.510 vasp ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883
7 Cu54F ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 -195.280 f ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 15M ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 -195.280 vasp ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859
8 Cu54Ar ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 -190.598 f ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 15M ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 -190.598 vasp ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007