ASE database

Displaying rows 1-25 out of 31
↓ ID ✕ Formula ✕ no_equ_4 ✕ Maximum force ✕ no_equ_29 ✕ no_equ_11 ✕ Maximum stress ✕ Charge ✕ Mass ✕ Magnetic moment ✕ no_equ_24 ✕ Calculator ✕ Number of atoms ✕ ads_E ✕ no_equ_31 ✕ ads_site ✕ no_equ_3 ✕ no_equ_14 ✕ no_equ_12 ✕ no_equ_18 ✕ no_equ_13 ✕
1 Cu54Li ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 0.009 - ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 0.009 0.000 3438.424 0.000 - vasp 55 -2.222 - f ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 - ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126
2 BeCu54 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 0.010 - ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 0.008 0.000 3440.496 -0.000 - vasp 55 -2.934 - f ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465
3 Cu54B ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 0.005 - ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 0.008 0.000 3442.294 0.000 - vasp 55 -5.472 - f ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 - ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236
4 Cu54C ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 0.010 - ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 0.008 0.000 3443.495 -0.000 - vasp 55 -6.254 - f ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632
5 Cu54N ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 0.005 - ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 0.007 0.000 3445.491 -0.000 - vasp 55 -4.599 - f ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042
6 Cu54O ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 0.008 - ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 0.009 0.000 3447.483 0.000 - vasp 55 -5.385 - f ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 - ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321
7 Cu54F ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 0.006 - ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 0.009 0.000 3450.482 -0.000 - vasp 55 -4.264 - f ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 - ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801
8 Cu54Ar ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 0.007 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 0.009 0.000 3471.432 -0.000 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 vasp 55 0.020 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 f ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009