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 ✕ delta_charge_hirf ✕ absorption_energy ✕ Maximum force ✕ dipole_hirf ✕ absorped_pos ✕
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 2.274 -21.230 0.391 24.451 f
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 0.939 -19.391 0.309 7.691 t
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 1.110 -21.140 0.369 5.776 b
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 0.793 -20.622 0.398 4.716 f
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 0.656 -21.619 0.336 5.803 t
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 0.661 -22.121 0.393 4.541 b
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 1.406 -21.399 0.409 18.264 f
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 0.848 -21.033 0.320 7.029 t
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 0.969 -22.533 0.385 5.507 b
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 3.323 -22.313 0.383 34.959 f
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 0.664 -20.784 0.331 5.851 t
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 1.150 -22.182 0.383 4.611 b
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 3.163 -22.963 0.373 32.207 f
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 0.917 -20.830 0.314 7.664 t
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 1.159 -22.550 0.372 5.266 b
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 2.005 -17.664 0.616 19.000 f
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 1.942 -18.509 0.490 13.209 b1
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 0.749 -15.918 0.530 6.049 t
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 2.010 -17.662 0.617 19.054 h
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 0.729 -17.397 0.576 8.329 f
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 0.651 -18.791 0.496 4.555 b2
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 0.578 -18.767 0.505 3.313 b1
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 0.637 -18.489 0.490 5.583 t
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 1.288 -18.364 0.595 12.667 f
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 0.950 -18.966 0.499 5.370 b2