ASE database

Displaying rows 1-8 out of 8
no_equ_19 ✕ no_equ_27 ✕ no_equ_17 ✕ str_E ✕ Magnetic moment ✕ no_equ_4 ✕ no_equ_11 ✕ no_equ_29 ✕ no_equ_14 ✕ Username ✕ no_equ_8 ✕ Dipole_val ✕ no_equ_28 ✕ no_equ_5 ✕ no_equ_21 ✕ Age ✕ no_equ_25 ✕ ads_site ✕ no_equ_24 ✕ no_equ_9 ✕ Calculator ✕ no_equ_18 ✕ no_equ_2 ✕ no_equ_7 ✕ Maximum force ✕
- - - -193.113 0.000 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 hecc ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 -2.989 - ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 - 13M - f - ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 vasp - ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 0.009
- - ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 -193.566 -0.000 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 - ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 hecc ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 -0.069 - ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 - 13M - f - ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 vasp ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 0.010
- - ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 -196.413 0.000 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 hecc ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 0.558 - ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 - 13M - f - ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 vasp - ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 0.005
ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 - ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 -198.094 -0.000 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 - ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 hecc ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 0.431 - ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 13M - f - ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 vasp ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 0.010
ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 - ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 -198.315 -0.000 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 - ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 hecc ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 0.356 - ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 - 13M - f - ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 vasp ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 0.005
- - - -197.510 0.000 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 hecc ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 0.473 - ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 - 13M - f - ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 vasp - ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 0.008
- - - -195.280 -0.000 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 hecc ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 0.677 - ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 - 13M - f - ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 vasp - ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 0.006
ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 -190.598 -0.000 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 hecc ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 -0.049 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 13M ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 f ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 vasp ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 0.007