ASE database

Displaying rows 1-25 out of 46
↓ ID ✕ Formula ✕ layer_distance ✕ Charge ✕ Calculator ✕ dipole_bader ✕ Energy ✕ Maximum stress ✕ Magnetic moment ✕ adsorption_atomic_energy ✕ Volume ✕ Age ✕ Mass ✕ PBC ✕ absorption_structural_energy ✕
1 Cu48N 2.239 0.000 vasp 11.688 -193.568 0.019 -0.000 -3.124 1271.601 5y 3064.215 TTT -193.568
2 Cu48N 1.705 0.000 vasp 5.234 -191.730 0.024 0.000 -3.124 1271.601 5y 3064.215 TTT -191.730
3 Cu48N 1.083 0.000 vasp 3.934 -193.479 0.025 0.000 -3.124 1271.601 5y 3064.215 TTT -193.479
4 Cu48F 1.238 0.000 vasp 4.239 -190.260 0.019 -0.000 -0.424 1271.601 5y 3069.206 TTT -190.260
5 Cu48F 1.842 0.000 vasp 5.723 -191.257 0.023 0.000 -0.424 1271.601 5y 3069.206 TTT -191.257
6 Cu48F 1.430 0.000 vasp 4.743 -191.759 0.024 0.000 -0.424 1271.601 5y 3069.206 TTT -191.759
7 Cu48O 2.705 0.000 vasp 13.640 -192.145 0.019 0.000 -1.532 1271.601 5y 3066.207 TTT -192.145
8 Cu48O 1.726 0.000 vasp 5.913 -191.780 0.024 -0.000 -1.532 1271.601 5y 3066.207 TTT -191.780
9 Cu48O 1.183 0.000 vasp 4.922 -193.280 0.024 -0.000 -1.532 1271.601 5y 3066.207 TTT -193.280
10 Cu48B 2.191 0.000 vasp 2.777 -191.803 0.018 -0.000 -0.276 1271.601 5y 3061.018 TTT -191.803
11 Cu48B 1.835 0.000 vasp 0.344 -190.274 0.024 -0.000 -0.276 1271.601 5y 3061.018 TTT -190.274
12 Cu48B 0.835 0.000 vasp 0.084 -191.672 0.023 0.000 -0.276 1271.601 5y 3061.018 TTT -191.672
13 Cu48C 2.120 0.000 vasp 8.869 -193.425 0.020 0.000 -1.247 1271.601 5y 3062.219 TTT -193.425
14 Cu48C 1.740 0.000 vasp 3.636 -191.291 0.024 0.000 -1.247 1271.601 5y 3062.219 TTT -191.291
15 Cu48C 0.946 0.000 vasp 2.308 -193.011 0.025 0.000 -1.247 1271.601 5y 3062.219 TTT -193.011
16 Cu48N 1.973 0.000 vasp 10.621 -185.090 0.021 -0.000 -3.124 1599.670 5y 3064.215 TTT -185.090
17 Cu48N 1.416 0.000 vasp 6.703 -185.935 0.020 -0.000 -3.124 1599.670 5y 3064.215 TTT -185.935
18 Cu48N 1.682 0.000 vasp 5.033 -183.344 0.022 0.007 -3.124 1599.670 5y 3064.215 TTT -183.344
19 Cu48N 1.974 0.000 vasp 10.534 -185.087 0.021 0.000 -3.124 1599.670 5y 3064.215 TTT -185.087
20 Cu48F 2.379 0.000 vasp 8.409 -182.123 0.020 -0.000 -0.424 1599.670 5y 3069.206 TTT -182.123
21 Cu48F 1.457 0.000 vasp 4.877 -183.516 0.021 0.000 -0.424 1599.670 5y 3069.206 TTT -183.516
22 Cu48F 1.193 0.000 vasp 3.985 -183.493 0.022 0.000 -0.424 1599.670 5y 3069.206 TTT -183.493
23 Cu48F 1.825 0.000 vasp 5.585 -183.214 0.021 -0.000 -0.424 1599.670 5y 3069.206 TTT -183.214
24 Cu48O 2.048 0.000 vasp 9.915 -184.198 0.021 -0.000 -1.532 1599.670 5y 3066.207 TTT -184.198
25 Cu48O 1.177 0.000 vasp 4.885 -184.799 0.021 0.000 -1.532 1599.670 5y 3066.207 TTT -184.799