ASE database

Displaying rows 1-25 out of 46
Username ✕ Maximum force ✕ Volume ✕ absorped_atom ✕ Mass ✕ index ✕ PBC ✕ absorption_structural_energy ✕ Calculator ✕ layer_distance ✕ dipole_bader ✕ Charge ✕ Age ✕ absorped_pos ✕ Maximum stress ✕
hecc 0.391 1271.601 N 17285.869 (100) TTT -193.568 vasp 2.239 11.688 0.000 5y f 0.019
hecc 0.309 1271.601 N 17285.869 (100) TTT -191.730 vasp 1.705 5.234 0.000 5y t 0.024
hecc 0.369 1271.601 N 17285.869 (100) TTT -193.479 vasp 1.083 3.934 0.000 5y b 0.025
hecc 0.398 1271.601 F 17285.869 (100) TTT -190.260 vasp 1.238 4.239 0.000 5y f 0.019
hecc 0.336 1271.601 F 17285.869 (100) TTT -191.257 vasp 1.842 5.723 0.000 5y t 0.023
hecc 0.393 1271.601 F 17285.869 (100) TTT -191.759 vasp 1.430 4.743 0.000 5y b 0.024
hecc 0.409 1271.601 O 17285.869 (100) TTT -192.145 vasp 2.705 13.640 0.000 5y f 0.019
hecc 0.320 1271.601 O 17285.869 (100) TTT -191.780 vasp 1.726 5.913 0.000 5y t 0.024
hecc 0.385 1271.601 O 17285.869 (100) TTT -193.280 vasp 1.183 4.922 0.000 5y b 0.024
hecc 0.383 1271.601 B 17285.869 (100) TTT -191.803 vasp 2.191 2.777 0.000 5y f 0.018
hecc 0.331 1271.601 B 17285.869 (100) TTT -190.274 vasp 1.835 0.344 0.000 5y t 0.024
hecc 0.383 1271.601 B 17285.869 (100) TTT -191.672 vasp 0.835 0.084 0.000 5y b 0.023
hecc 0.373 1271.601 C 17285.869 (100) TTT -193.425 vasp 2.120 8.869 0.000 5y f 0.020
hecc 0.314 1271.601 C 17285.869 (100) TTT -191.291 vasp 1.740 3.636 0.000 5y t 0.024
hecc 0.372 1271.601 C 17285.869 (100) TTT -193.011 vasp 0.946 2.308 0.000 5y b 0.025
hecc 0.616 1599.670 N 17285.869 (110) TTT -185.090 vasp 1.973 10.621 0.000 5y f 0.021
hecc 0.490 1599.670 N 17285.869 (110) TTT -185.935 vasp 1.416 6.703 0.000 5y b1 0.020
hecc 0.530 1599.670 N 17285.869 (110) TTT -183.344 vasp 1.682 5.033 0.000 5y t 0.022
hecc 0.617 1599.670 N 17285.869 (110) TTT -185.087 vasp 1.974 10.534 0.000 5y h 0.021
hecc 0.576 1599.670 F 17285.869 (110) TTT -182.123 vasp 2.379 8.409 0.000 5y f 0.020
hecc 0.496 1599.670 F 17285.869 (110) TTT -183.516 vasp 1.457 4.877 0.000 5y b2 0.021
hecc 0.505 1599.670 F 17285.869 (110) TTT -183.493 vasp 1.193 3.985 0.000 5y b1 0.022
hecc 0.490 1599.670 F 17285.869 (110) TTT -183.214 vasp 1.825 5.585 0.000 5y t 0.021
hecc 0.595 1599.670 O 17285.869 (110) TTT -184.198 vasp 2.048 9.915 0.000 5y f 0.021
hecc 0.499 1599.670 O 17285.869 (110) TTT -184.799 vasp 1.177 4.885 0.000 5y b2 0.021