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 ✕ no_equ_6 ✕ Volume ✕ ads_E ✕
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 - - ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 1730.483 -2.222
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 ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 1730.483 -2.934
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 ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 1730.483 -5.472
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 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 1730.483 -6.254
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 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 1730.483 -4.599
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 - - ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 1730.483 -5.385
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 - - ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 1730.483 -4.264
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 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 1730.483 0.020