ASE database

Displaying rows 1-25 out of 46
Username ✕ absorped_atom ✕ Maximum force ✕ Volume ✕ Mass ✕ index ✕ PBC ✕ absorption_structural_energy ✕ dipole_bader ✕
hecc N 0.391 1271.601 17285.869 (100) TTT -193.568 11.688
hecc N 0.309 1271.601 17285.869 (100) TTT -191.730 5.234
hecc N 0.369 1271.601 17285.869 (100) TTT -193.479 3.934
hecc F 0.398 1271.601 17285.869 (100) TTT -190.260 4.239
hecc F 0.336 1271.601 17285.869 (100) TTT -191.257 5.723
hecc F 0.393 1271.601 17285.869 (100) TTT -191.759 4.743
hecc O 0.409 1271.601 17285.869 (100) TTT -192.145 13.640
hecc O 0.320 1271.601 17285.869 (100) TTT -191.780 5.913
hecc O 0.385 1271.601 17285.869 (100) TTT -193.280 4.922
hecc B 0.383 1271.601 17285.869 (100) TTT -191.803 2.777
hecc B 0.331 1271.601 17285.869 (100) TTT -190.274 0.344
hecc B 0.383 1271.601 17285.869 (100) TTT -191.672 0.084
hecc C 0.373 1271.601 17285.869 (100) TTT -193.425 8.869
hecc C 0.314 1271.601 17285.869 (100) TTT -191.291 3.636
hecc C 0.372 1271.601 17285.869 (100) TTT -193.011 2.308
hecc N 0.616 1599.670 17285.869 (110) TTT -185.090 10.621
hecc N 0.490 1599.670 17285.869 (110) TTT -185.935 6.703
hecc N 0.530 1599.670 17285.869 (110) TTT -183.344 5.033
hecc N 0.617 1599.670 17285.869 (110) TTT -185.087 10.534
hecc F 0.576 1599.670 17285.869 (110) TTT -182.123 8.409
hecc F 0.496 1599.670 17285.869 (110) TTT -183.516 4.877
hecc F 0.505 1599.670 17285.869 (110) TTT -183.493 3.985
hecc F 0.490 1599.670 17285.869 (110) TTT -183.214 5.585
hecc O 0.595 1599.670 17285.869 (110) TTT -184.198 9.915
hecc O 0.499 1599.670 17285.869 (110) TTT -184.799 4.885