ASE database

Displaying rows 51-75 out of 594
↓ ID ✕ Formula ✕ ads_E ✕ Calculator ✕ Charge ✕ PBC ✕ Dipole_val ✕ str_E ✕ Age ✕ slab_E ✕
51 Au54P -1.663 vasp 0.000 TTT 0.133 -168.614 15M -165.064
52 Au54S -2.279 vasp 0.000 TTT 1.591 -168.287 15M -165.064
53 Au54Cl -2.402 vasp 0.000 TTT 2.287 -167.708 15M -165.064
54 Au54Ar -0.003 vasp 0.000 TTT -0.102 -165.092 15M -165.064
55 Au72H -1.683 vasp 0.000 TTT -0.181 -221.327 15M -218.527
56 Au72He -0.005 vasp 0.000 TTT -0.016 -218.530 15M -218.527
57 Au72Li -2.954 vasp 0.000 TTT -1.996 -221.779 15M -218.527
58 Au72Be -3.785 vasp 0.000 TTT -0.158 -222.351 15M -218.527
59 Au72B -5.089 vasp 0.000 TTT 0.170 -223.965 15M -218.527
60 Au72C -4.383 vasp 0.000 TTT 0.284 -224.158 15M -218.527
61 Au72N -2.009 vasp 0.000 TTT 0.438 -223.660 15M -218.527
62 Au72O -2.954 vasp 0.000 TTT 0.578 -223.013 15M -218.527
63 Au72F -3.008 vasp 0.000 TTT 1.101 -221.958 15M -218.527
64 Au72Ne -0.008 vasp 0.000 TTT -0.007 -218.548 15M -218.527
65 Au72Na -2.503 vasp 0.000 TTT -3.683 -221.255 15M -218.527
66 Au72Mg -2.706 vasp 0.000 TTT -1.984 -221.237 15M -218.527
67 AlAu72 -4.343 vasp 0.000 TTT -0.572 -223.165 15M -218.527
68 Au72Si -4.977 vasp 0.000 TTT -0.022 -224.334 15M -218.527
69 Au72P -3.831 vasp 0.000 TTT 0.189 -224.246 15M -218.527
70 Au72S -3.509 vasp 0.000 TTT 0.303 -222.981 15M -218.527
71 Au72Cl -2.405 vasp 0.000 TTT 1.191 -221.174 15M -218.527
72 Au72Ar -0.002 vasp 0.000 TTT -0.072 -218.555 15M -218.527
73 Au72H -1.957 vasp 0.000 TTT -0.028 -221.601 15M -218.527
74 Au72He -0.005 vasp 0.000 TTT -0.021 -218.530 15M -218.527
75 Au72Li -2.846 vasp 0.000 TTT -2.222 -221.672 15M -218.527