ASE database

Displaying rows 1-25 out of 31
Formula ✕ Energy ✕ no_equ_11 ✕ no_equ_20 ✕ Age ✕ no_equ_25 ✕ Magnetic moment ✕ PBC ✕ no_equ_23 ✕ no_equ_1 ✕ no_equ_17 ✕ atom_E ✕
Cu54Li -193.113 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - 13M - 0.000 TTT - ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 - -0.299
BeCu54 -193.566 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 - 13M - -0.000 TTT - ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 -0.039
Cu54B -196.413 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - 13M - 0.000 TTT - ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 -0.349
Cu54C -198.094 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 13M - -0.000 TTT - ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 -1.248
Cu54N -198.315 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 - 13M - -0.000 TTT - ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 -3.124
Cu54O -197.510 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - 13M - 0.000 TTT - ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 - -1.533
Cu54F -195.280 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - 13M - -0.000 TTT - ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 - -0.424
Cu54Ar -190.598 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 13M ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 -0.000 TTT ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 -0.025