ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Charge ✕ Age ✕ str_E ✕ no_equ_11 ✕ no_equ_5 ✕ no_equ_19 ✕ Username ✕ no_equ_15 ✕ Volume ✕ no_equ_13 ✕ Maximum stress ✕ Magnetic moment ✕ Maximum force ✕ atom_E ✕ no_equ_7 ✕ no_equ_31 ✕ Calculator ✕ no_equ_20 ✕ no_equ_21 ✕ no_equ_16 ✕ no_equ_22 ✕ no_equ_1 ✕ Mass ✕
1 0.000 13M -193.113 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 - hecc ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 1730.483 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 0.009 0.000 0.009 -0.299 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 - vasp - - ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 - ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 17285.869
2 0.000 13M -193.566 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 - hecc ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 1730.483 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 0.008 -0.000 0.010 -0.039 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 - vasp - - ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 - ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 17285.869
3 0.000 13M -196.413 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 - hecc ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 1730.483 ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 0.008 0.000 0.005 -0.349 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 - vasp - - ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 - ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 17285.869
4 0.000 13M -198.094 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 hecc ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 1730.483 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 0.008 -0.000 0.010 -1.248 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 - vasp ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 - ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 17285.869
5 0.000 13M -198.315 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 hecc ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 1730.483 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 0.007 -0.000 0.005 -3.124 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 - vasp - - ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 - ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 17285.869
6 0.000 13M -197.510 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 - hecc ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 1730.483 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 0.009 0.000 0.008 -1.533 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 - vasp - - ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 - ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 17285.869
7 0.000 13M -195.280 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 - hecc ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 1730.483 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 0.009 -0.000 0.006 -0.424 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 - vasp - - - - ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 17285.869
8 0.000 13M -190.598 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 hecc ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 1730.483 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 0.009 -0.000 0.007 -0.025 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 vasp ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 17285.869