ASE database

Displaying rows 1-25 out of 2180
Formula ✕ no_equ_17 ✕ Energy ✕ no_equ_26 ✕ PBC ✕ no_equ_7 ✕ atom_E ✕ no_equ_2 ✕ no_equ_11 ✕ no_equ_18 ✕ no_equ_23 ✕ str_E ✕ Maximum stress ✕ Number of atoms ✕ no_equ_12 ✕
Cu54Li - -193.113 - TTT ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 -0.299 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - - -193.113 0.009 55 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165
BeCu54 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 -193.566 - TTT ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 -0.039 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 - -193.566 0.008 55 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632
Cu54B ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 -196.413 - TTT ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 -0.349 ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - - -196.413 0.008 55 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303
Cu54C ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 -198.094 - TTT ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 -1.248 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 - -198.094 0.008 55 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531
Cu54N ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 -198.315 - TTT ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 -3.124 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 - -198.315 0.007 55 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068
Cu54O - -197.510 - TTT ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 -1.533 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - - -197.510 0.009 55 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372
Cu54F - -195.280 - TTT ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 -0.424 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - - -195.280 0.009 55 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889
Cu54Ar ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 -190.598 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 TTT ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 -0.025 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 -190.598 0.009 55 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010