ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ PBC ✕ no_equ_30 ✕ no_equ_29 ✕ no_equ_9 ✕ no_equ_11 ✕ no_equ_27 ✕ no_equ_17 ✕
1 Cu54Li TTT - - ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - -
2 BeCu54 TTT - - ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 - ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613
3 Cu54B TTT - - ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007
4 Cu54C TTT - - ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 - ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025
5 Cu54N TTT - - ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 - ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004
6 Cu54O TTT - - ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - -
7 Cu54F TTT - - ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - -
8 Cu54Ar TTT ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006