ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_15 ✕ no_equ_8 ✕ no_equ_1 ✕ Calculator ✕ atom_E ✕ no_equ_23 ✕ no_equ_27 ✕ no_equ_31 ✕ plane_index ✕ no_equ_9 ✕ Maximum force ✕ Username ✕ no_equ_10 ✕ Volume ✕ no_equ_16 ✕ no_equ_26 ✕ no_equ_20 ✕
1 Cu54Li ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 vasp -0.299 - - - 100 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 0.009 hecc ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 1730.483 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 - -
2 BeCu54 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 vasp -0.039 - - - 100 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 0.010 hecc ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 1730.483 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 - -
3 Cu54B ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 vasp -0.349 - - - 100 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 0.005 hecc ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 1730.483 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 - -
4 Cu54C ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 vasp -1.248 - - - 100 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 0.010 hecc ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 1730.483 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 - ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715
5 Cu54N ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 vasp -3.124 - - - 100 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 0.005 hecc ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 1730.483 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 - -
6 Cu54O ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 vasp -1.533 - - - 100 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 0.008 hecc ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 1730.483 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 - -
7 Cu54F ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 vasp -0.424 - - - 100 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 0.006 hecc ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 1730.483 - - -
8 Cu54Ar ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 vasp -0.025 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 100 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 0.007 hecc ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 1730.483 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005