ASE database

Displaying rows 1-25 out of 46
↓ ID ✕ Formula ✕ layer_distance ✕ Charge ✕ Calculator ✕ dipole_bader ✕ Energy ✕ Maximum stress ✕
1 Cu48N 2.239 0.000 vasp 11.688 -193.568 0.019
2 Cu48N 1.705 0.000 vasp 5.234 -191.730 0.024
3 Cu48N 1.083 0.000 vasp 3.934 -193.479 0.025
4 Cu48F 1.238 0.000 vasp 4.239 -190.260 0.019
5 Cu48F 1.842 0.000 vasp 5.723 -191.257 0.023
6 Cu48F 1.430 0.000 vasp 4.743 -191.759 0.024
7 Cu48O 2.705 0.000 vasp 13.640 -192.145 0.019
8 Cu48O 1.726 0.000 vasp 5.913 -191.780 0.024
9 Cu48O 1.183 0.000 vasp 4.922 -193.280 0.024
10 Cu48B 2.191 0.000 vasp 2.777 -191.803 0.018
11 Cu48B 1.835 0.000 vasp 0.344 -190.274 0.024
12 Cu48B 0.835 0.000 vasp 0.084 -191.672 0.023
13 Cu48C 2.120 0.000 vasp 8.869 -193.425 0.020
14 Cu48C 1.740 0.000 vasp 3.636 -191.291 0.024
15 Cu48C 0.946 0.000 vasp 2.308 -193.011 0.025
16 Cu48N 1.973 0.000 vasp 10.621 -185.090 0.021
17 Cu48N 1.416 0.000 vasp 6.703 -185.935 0.020
18 Cu48N 1.682 0.000 vasp 5.033 -183.344 0.022
19 Cu48N 1.974 0.000 vasp 10.534 -185.087 0.021
20 Cu48F 2.379 0.000 vasp 8.409 -182.123 0.020
21 Cu48F 1.457 0.000 vasp 4.877 -183.516 0.021
22 Cu48F 1.193 0.000 vasp 3.985 -183.493 0.022
23 Cu48F 1.825 0.000 vasp 5.585 -183.214 0.021
24 Cu48O 2.048 0.000 vasp 9.915 -184.198 0.021
25 Cu48O 1.177 0.000 vasp 4.885 -184.799 0.021