ASE database

Displaying rows 1-8 out of 8
Formula ✕ Magnetic moment ✕ no_equ_27 ✕ Maximum stress ✕ str_E ✕ no_equ_18 ✕ plane_index ✕ Mass ✕ Volume ✕ Calculator ✕ ads_E ✕ Charge ✕ no_equ_9 ✕ no_equ_3 ✕ no_equ_4 ✕ slab_E ✕ no_equ_10 ✕ no_equ_11 ✕ no_equ_12 ✕ no_equ_24 ✕ Number of atoms ✕ Maximum force ✕
Cu54Li 0.000 - 0.009 -193.113 - 100 3438.424 1730.483 vasp -2.222 0.000 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 -190.592 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 - 55 0.009
BeCu54 -0.000 - 0.008 -193.566 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 100 3440.496 1730.483 vasp -2.934 0.000 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 -190.592 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 - 55 0.010
Cu54B 0.000 - 0.008 -196.413 - 100 3442.294 1730.483 vasp -5.472 0.000 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 -190.592 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 - 55 0.005
Cu54C -0.000 - 0.008 -198.094 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 100 3443.495 1730.483 vasp -6.254 0.000 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 -190.592 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 - 55 0.010
Cu54N -0.000 - 0.007 -198.315 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 100 3445.491 1730.483 vasp -4.599 0.000 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 -190.592 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 - 55 0.005
Cu54O 0.000 - 0.009 -197.510 - 100 3447.483 1730.483 vasp -5.385 0.000 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 -190.592 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 - 55 0.008
Cu54F -0.000 - 0.009 -195.280 - 100 3450.482 1730.483 vasp -4.264 0.000 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 -190.592 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 - 55 0.006
Cu54Ar -0.000 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 0.009 -190.598 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 100 3471.432 1730.483 vasp 0.020 0.000 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 -190.592 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 55 0.007