ASE database

Displaying rows 1-25 out of 46
Maximum force ✕ absorped_atom ✕ Username ✕ index ✕ PBC ✕ absorption_structural_energy ✕ Volume ✕ layer_distance ✕ dipole_bader ✕ Charge ✕ Age ✕ Mass ✕
0.391 N hecc (100) TTT -193.568 1271.601 2.239 11.688 0.000 5y 17285.869
0.309 N hecc (100) TTT -191.730 1271.601 1.705 5.234 0.000 5y 17285.869
0.369 N hecc (100) TTT -193.479 1271.601 1.083 3.934 0.000 5y 17285.869
0.398 F hecc (100) TTT -190.260 1271.601 1.238 4.239 0.000 5y 17285.869
0.336 F hecc (100) TTT -191.257 1271.601 1.842 5.723 0.000 5y 17285.869
0.393 F hecc (100) TTT -191.759 1271.601 1.430 4.743 0.000 5y 17285.869
0.409 O hecc (100) TTT -192.145 1271.601 2.705 13.640 0.000 5y 17285.869
0.320 O hecc (100) TTT -191.780 1271.601 1.726 5.913 0.000 5y 17285.869
0.385 O hecc (100) TTT -193.280 1271.601 1.183 4.922 0.000 5y 17285.869
0.383 B hecc (100) TTT -191.803 1271.601 2.191 2.777 0.000 5y 17285.869
0.331 B hecc (100) TTT -190.274 1271.601 1.835 0.344 0.000 5y 17285.869
0.383 B hecc (100) TTT -191.672 1271.601 0.835 0.084 0.000 5y 17285.869
0.373 C hecc (100) TTT -193.425 1271.601 2.120 8.869 0.000 5y 17285.869
0.314 C hecc (100) TTT -191.291 1271.601 1.740 3.636 0.000 5y 17285.869
0.372 C hecc (100) TTT -193.011 1271.601 0.946 2.308 0.000 5y 17285.869
0.616 N hecc (110) TTT -185.090 1599.670 1.973 10.621 0.000 5y 17285.869
0.490 N hecc (110) TTT -185.935 1599.670 1.416 6.703 0.000 5y 17285.869
0.530 N hecc (110) TTT -183.344 1599.670 1.682 5.033 0.000 5y 17285.869
0.617 N hecc (110) TTT -185.087 1599.670 1.974 10.534 0.000 5y 17285.869
0.576 F hecc (110) TTT -182.123 1599.670 2.379 8.409 0.000 5y 17285.869
0.496 F hecc (110) TTT -183.516 1599.670 1.457 4.877 0.000 5y 17285.869
0.505 F hecc (110) TTT -183.493 1599.670 1.193 3.985 0.000 5y 17285.869
0.490 F hecc (110) TTT -183.214 1599.670 1.825 5.585 0.000 5y 17285.869
0.595 O hecc (110) TTT -184.198 1599.670 2.048 9.915 0.000 5y 17285.869
0.499 O hecc (110) TTT -184.799 1599.670 1.177 4.885 0.000 5y 17285.869