ASE database

Displaying rows 1-25 out of 594
Formula ✕ no_equ_23 ✕ no_equ_12 ✕ no_equ_10 ✕ no_equ_6 ✕ Maximum stress ✕ Age ✕ slab_E ✕ no_equ_18 ✕ no_equ_20 ✕ Magnetic moment ✕ Calculator ✕ plane_index ✕ no_equ_8 ✕ Mass ✕ no_equ_24 ✕ Number of atoms ✕ PBC ✕ ads_site ✕ Username ✕ no_equ_30 ✕ no_equ_5 ✕ Charge ✕
Cu54Li - ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 0.009 13M -190.592 - - 0.000 vasp 100 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 3438.424 - 55 TTT f hecc - ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 0.000
BeCu54 - ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 0.008 13M -190.592 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 - -0.000 vasp 100 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 3440.496 - 55 TTT f hecc - ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 0.000
Cu54B - ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 0.008 13M -190.592 - - 0.000 vasp 100 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 3442.294 - 55 TTT f hecc - ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 0.000
Cu54C - ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 0.008 13M -190.592 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 -0.000 vasp 100 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 3443.495 - 55 TTT f hecc - ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 0.000
Cu54N - ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 0.007 13M -190.592 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 - -0.000 vasp 100 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 3445.491 - 55 TTT f hecc - ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 0.000
Cu54O - ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 0.009 13M -190.592 - - 0.000 vasp 100 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 3447.483 - 55 TTT f hecc - ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 0.000
Cu54F - ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 0.009 13M -190.592 - - -0.000 vasp 100 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 3450.482 - 55 TTT f hecc - ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 0.000
Cu54Ar ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 0.009 13M -190.592 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 -0.000 vasp 100 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 3471.432 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 55 TTT f hecc ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 0.000