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