ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ Age ✕ Energy ✕ no_equ_27 ✕ slab_E ✕ no_equ_14 ✕ PBC ✕ Dipole_val ✕
1 Cu54Li 15M -193.113 - -190.592 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 TTT -2.989
2 BeCu54 15M -193.566 - -190.592 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 TTT -0.069
3 Cu54B 15M -196.413 - -190.592 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 TTT 0.558
4 Cu54C 15M -198.094 - -190.592 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 TTT 0.431
5 Cu54N 15M -198.315 - -190.592 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 TTT 0.356
6 Cu54O 15M -197.510 - -190.592 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 TTT 0.473
7 Cu54F 15M -195.280 - -190.592 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 TTT 0.677
8 Cu54Ar 15M -190.598 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 -190.592 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 TTT -0.049