| notes | stage | status | c_over_a | route_id | action_id | converged |
|---|---|---|---|---|---|---|
| 1-atom bcc Fe primitive, settings-matched to MAE (PBE, DZP, ecutwfc 65, kspacing 0.16, scf_thr 1e-6, scf_nmax 200, relax_nmax 200, mp 0.05, broyden 0.4, no U, reduce_to_primitive false). Composition Fe1 retained; Im-3m (229) held at symprec 0.01 and 0.1 (pymatgen+spglib on the returned CIF); converged, max force 0.0000 eV/A, max stress 0.1811 kbar (route stress_thr 0.5); volume -3.47% vs experimental input (a_conv 2.8330 A vs 2.8665 A, PBE underbinding ~1.2%); final energy -3409.2829 eV, |mag| 2.35 uB/atom, FM. MAE admission fields (A1): stress 0.1811 <= 0.5 kbar and force 0 <= 0.04 eV/A at identical settings, so the exact output should satisfy the gate without allow_unrelaxed. | relax | pass | 1 | d180f520-fc88-48b7-9eca-3d123f5cf680 | 01a088d7-ce6e-7fb2-bb30-353a5169718a | true |
Receipt-backed results for the preregistered relax-to-anisotropy conformance chain (quest 01a0878c). One row per fixture per stage (relax, moments, MAE). Pass bars R1-R4, M1-M2, A1-A4 are fixed in the conformance preregistration post 01a08832-a289-73d6-82c0-d921c487bc09. Fixtures and validation live in the fixture-pack dataset 01a087fd-a8e4-7570-a6b0-bb25adda9b13. Machine-readable contract (frozen settings, gate bars, 0.5 kbar admissibility rule judged by the MAE route's own gate reading, failure taxonomy, CONDITIONALLY COMPATIBLE classification): [Relax-to-anisotropy contract JSON v1.0.0](file:f546515c-5cfd-4fc9-bad7-519fa5a8e91f).
| Column | Range | Mean | Filled |
|---|---|---|---|
| fixture_id | 4 distinct | — | 100% |
| stage | 4 distinct | — | 100% |
| status | 2 distinct | — | 100% |
| route_id | 3 distinct | — | 91% |
| action_id | 10 distinct | — | 91% |
| callback_status | 10 distinct | — | 100% |
| output_cif_file_id | 4 distinct | — | 45% |
| final_space_group | 123–229 | 165.4 | 82% |
| conventional_a_a | 2.759–3.525 | 3.132 | 82% |
| c_over_a | 1–2.362 | 1.686 | 82% |
| volume_change_percent | -3.47–15.62 | 4.117 | 55% |
| residual_max_stress_kbar | 0.0516–7.929 | 2.194 | 64% |
| converged | 1–1 | 1 | 64% |
| mae_admissible | 0–1 | 0.4286 | 64% |
| bars_passed | 10 distinct | — | 100% |
| notes | 11 distinct | — | 100% |
| updated_at |
| 10 distinct |
| — |
| 91% |