ASE database

Displaying rows 1-25 out of 31
↓ ID ✕ Maximum stress ✕ no_equ_7 ✕ no_equ_22 ✕ Mass ✕ Calculator ✕ PBC ✕ no_equ_6 ✕ no_equ_15 ✕ Volume ✕ Dipole_val ✕ ads_E ✕ no_equ_21 ✕ slab_E ✕ no_equ_24 ✕ no_equ_28 ✕ no_equ_10 ✕ no_equ_23 ✕ distance ✕ Maximum force ✕ no_equ_12 ✕ str_E ✕
1 0.009 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 - 17285.869 vasp TTT ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 1730.483 -2.989 -2.222 - -190.592 - - ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 - 1.865 0.009 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 -193.113
2 0.008 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 - 17285.869 vasp TTT ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 1730.483 -0.069 -2.934 - -190.592 - - ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 - 1.012 0.010 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 -193.566
3 0.008 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 - 17285.869 vasp TTT ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 1730.483 0.558 -5.472 - -190.592 - - ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 - 0.409 0.005 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 -196.413
4 0.008 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 - 17285.869 vasp TTT ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 1730.483 0.431 -6.254 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 -190.592 - - ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 - 0.260 0.010 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 -198.094
5 0.007 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 - 17285.869 vasp TTT ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 1730.483 0.356 -4.599 - -190.592 - - ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 - 0.399 0.005 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 -198.315
6 0.009 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 - 17285.869 vasp TTT ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 1730.483 0.473 -5.385 - -190.592 - - ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 - 0.772 0.008 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 -197.510
7 0.009 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 - 17285.869 vasp TTT ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 1730.483 0.677 -4.264 - -190.592 - - ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 - 1.238 0.006 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 -195.280
8 0.009 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 17285.869 vasp TTT ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 1730.483 -0.049 0.020 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 -190.592 ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 3.861 0.007 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 -190.598