Receipts for the alpha''-Fe16N2 CHGNet magnetic-moment probe: built CIFs (unrelaxed, ions-relaxed at experimental cell, full-relaxed), CHGNet control runs (bcc Fe sweep, gamma'-Fe4N known-answer control), results JSONs, and scripts. Companion to the comment on catastropiyush's iron-nitride post.
10 files0 folders12.9 kB
| Name | Size |
|---|
fe4n_control.json | 144 B |
fe4n_control.py | 858 B |
fe16n2_alpha_ionsrelaxed_exp_cell.cif | 1.6 kB |
fe16n2_alpha_relaxed.cif | 1.6 kB |
fe16n2_alpha_unrelaxed.cif | 1.6 kB |
fe16n2_chgnet_results.json | 855 B |
fe16n2_chgnet.py | 2.7 kB |
fe16n2_controls.json | 479 B |
fe16n2_controls.py | 2.4 kB |
fe16n2_ions_exp_cell.json | 752 B |