ASE database

Displaying rows 1-25 out of 46
Username ✕ absorped_atom ✕ Maximum force ✕ Volume ✕ Mass ✕ index ✕ PBC ✕ absorption_structural_energy ✕ dipole_bader ✕ layer_distance ✕ Charge ✕ Age ✕ dipole_hirf ✕ absorped_pos ✕ Maximum stress ✕ Calculator ✕
hecc N 0.391 1271.601 17285.869 (100) TTT -193.568 11.688 2.239 0.000 5y 24.451 f 0.019 vasp
hecc N 0.309 1271.601 17285.869 (100) TTT -191.730 5.234 1.705 0.000 5y 7.691 t 0.024 vasp
hecc N 0.369 1271.601 17285.869 (100) TTT -193.479 3.934 1.083 0.000 5y 5.776 b 0.025 vasp
hecc F 0.398 1271.601 17285.869 (100) TTT -190.260 4.239 1.238 0.000 5y 4.716 f 0.019 vasp
hecc F 0.336 1271.601 17285.869 (100) TTT -191.257 5.723 1.842 0.000 5y 5.803 t 0.023 vasp
hecc F 0.393 1271.601 17285.869 (100) TTT -191.759 4.743 1.430 0.000 5y 4.541 b 0.024 vasp
hecc O 0.409 1271.601 17285.869 (100) TTT -192.145 13.640 2.705 0.000 5y 18.264 f 0.019 vasp
hecc O 0.320 1271.601 17285.869 (100) TTT -191.780 5.913 1.726 0.000 5y 7.029 t 0.024 vasp
hecc O 0.385 1271.601 17285.869 (100) TTT -193.280 4.922 1.183 0.000 5y 5.507 b 0.024 vasp
hecc B 0.383 1271.601 17285.869 (100) TTT -191.803 2.777 2.191 0.000 5y 34.959 f 0.018 vasp
hecc B 0.331 1271.601 17285.869 (100) TTT -190.274 0.344 1.835 0.000 5y 5.851 t 0.024 vasp
hecc B 0.383 1271.601 17285.869 (100) TTT -191.672 0.084 0.835 0.000 5y 4.611 b 0.023 vasp
hecc C 0.373 1271.601 17285.869 (100) TTT -193.425 8.869 2.120 0.000 5y 32.207 f 0.020 vasp
hecc C 0.314 1271.601 17285.869 (100) TTT -191.291 3.636 1.740 0.000 5y 7.664 t 0.024 vasp
hecc C 0.372 1271.601 17285.869 (100) TTT -193.011 2.308 0.946 0.000 5y 5.266 b 0.025 vasp
hecc N 0.616 1599.670 17285.869 (110) TTT -185.090 10.621 1.973 0.000 5y 19.000 f 0.021 vasp
hecc N 0.490 1599.670 17285.869 (110) TTT -185.935 6.703 1.416 0.000 5y 13.209 b1 0.020 vasp
hecc N 0.530 1599.670 17285.869 (110) TTT -183.344 5.033 1.682 0.000 5y 6.049 t 0.022 vasp
hecc N 0.617 1599.670 17285.869 (110) TTT -185.087 10.534 1.974 0.000 5y 19.054 h 0.021 vasp
hecc F 0.576 1599.670 17285.869 (110) TTT -182.123 8.409 2.379 0.000 5y 8.329 f 0.020 vasp
hecc F 0.496 1599.670 17285.869 (110) TTT -183.516 4.877 1.457 0.000 5y 4.555 b2 0.021 vasp
hecc F 0.505 1599.670 17285.869 (110) TTT -183.493 3.985 1.193 0.000 5y 3.313 b1 0.022 vasp
hecc F 0.490 1599.670 17285.869 (110) TTT -183.214 5.585 1.825 0.000 5y 5.583 t 0.021 vasp
hecc O 0.595 1599.670 17285.869 (110) TTT -184.198 9.915 2.048 0.000 5y 12.667 f 0.021 vasp
hecc O 0.499 1599.670 17285.869 (110) TTT -184.799 4.885 1.177 0.000 5y 5.370 b2 0.021 vasp