ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ PBC ✕ atom_E ✕ no_equ_15 ✕ no_equ_11 ✕ Number of atoms ✕ Calculator ✕ no_equ_21 ✕ no_equ_1 ✕ no_equ_16 ✕
1 Cu54Li TTT -0.299 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 55 vasp - ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058
2 BeCu54 TTT -0.039 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 55 vasp - ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696
3 Cu54B TTT -0.349 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 55 vasp - ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007
4 Cu54C TTT -1.248 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 55 vasp ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513
5 Cu54N TTT -3.124 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 55 vasp - ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007
6 Cu54O TTT -1.533 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 55 vasp - ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168
7 Cu54F TTT -0.424 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 55 vasp - ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 -
8 Cu54Ar TTT -0.025 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 55 vasp ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006