ASE database

Displaying rows 1-8 out of 8
ID ✕ Formula ✕ no_equ_4 ✕ Calculator ✕ no_equ_11 ✕ no_equ_20 ✕ no_equ_15 ✕ Magnetic moment ✕ no_equ_1 ✕ no_equ_10 ✕ no_equ_25 ✕ no_equ_29 ✕ Maximum stress ✕
5 Cu54N ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 vasp ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 - ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 -0.000 ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 - - 0.007
4 Cu54C ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 vasp ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 -0.000 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 - - 0.008
6 Cu54O ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 vasp ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 - ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 0.000 ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 - - 0.009
3 Cu54B ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 vasp ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 - ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 0.000 ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 - - 0.008
7 Cu54F ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 vasp ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 - ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 -0.000 ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 - - 0.009
2 BeCu54 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 vasp ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 - ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 -0.000 ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 - - 0.008
1 Cu54Li ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 vasp ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 - ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 0.000 ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 - - 0.009
8 Cu54Ar ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 vasp ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 -0.000 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 0.009