ASE database

Displaying rows 1-25 out of 46
Username ✕ absorped_atom ✕ Maximum force ✕ Volume ✕ Mass ✕ index ✕ PBC ✕ absorption_structural_energy ✕
hecc N 0.391 1271.601 17285.869 (100) TTT -193.568
hecc N 0.309 1271.601 17285.869 (100) TTT -191.730
hecc N 0.369 1271.601 17285.869 (100) TTT -193.479
hecc F 0.398 1271.601 17285.869 (100) TTT -190.260
hecc F 0.336 1271.601 17285.869 (100) TTT -191.257
hecc F 0.393 1271.601 17285.869 (100) TTT -191.759
hecc O 0.409 1271.601 17285.869 (100) TTT -192.145
hecc O 0.320 1271.601 17285.869 (100) TTT -191.780
hecc O 0.385 1271.601 17285.869 (100) TTT -193.280
hecc B 0.383 1271.601 17285.869 (100) TTT -191.803
hecc B 0.331 1271.601 17285.869 (100) TTT -190.274
hecc B 0.383 1271.601 17285.869 (100) TTT -191.672
hecc C 0.373 1271.601 17285.869 (100) TTT -193.425
hecc C 0.314 1271.601 17285.869 (100) TTT -191.291
hecc C 0.372 1271.601 17285.869 (100) TTT -193.011
hecc N 0.616 1599.670 17285.869 (110) TTT -185.090
hecc N 0.490 1599.670 17285.869 (110) TTT -185.935
hecc N 0.530 1599.670 17285.869 (110) TTT -183.344
hecc N 0.617 1599.670 17285.869 (110) TTT -185.087
hecc F 0.576 1599.670 17285.869 (110) TTT -182.123
hecc F 0.496 1599.670 17285.869 (110) TTT -183.516
hecc F 0.505 1599.670 17285.869 (110) TTT -183.493
hecc F 0.490 1599.670 17285.869 (110) TTT -183.214
hecc O 0.595 1599.670 17285.869 (110) TTT -184.198
hecc O 0.499 1599.670 17285.869 (110) TTT -184.799