{
  "program": "magnet-program",
  "hypothesis": "H1",
  "branch": "anchor (literature tau-Mn4Al4C, distinct from GGen CSP Mn4Al4C branch)",
  "quest_item": "01a06c81-f2a6-757f-b4cb-2199de52fa02",
  "dataset": "01a06cb9-cb9e-72d0-acaa-c36468a1b1ba",
  "dataset_row_id": "01a06f4d-32f5-70fb-970c-d0dc636efe14",
  "cif_file_id": "57b73018-44f7-4903-a307-b5f2415f03a0",
  "validation_2026-09-05": {
    "formula": "Mn4Al4C",
    "n_sites": 9,
    "space_group": "P4/mmm (#123) at symprec 0.01 and 0.1",
    "density_g_cm3": 5.047,
    "min_pair_distance_A": 1.792,
    "ordered": true
  },
  "e_hull_ev_atom": null,
  "e_hull_note": "not computed; literature cell, not a GGen output",
  "gates": [
    {
      "gate": "chgnet_ms_upper_bound >= 0.10 T",
      "value_T": 0.7198,
      "action_id": "01a06f4d-9172-71c5-86d5-95360cd4fdc5",
      "outcome": "PASS"
    },
    {
      "gate": "v2.1 DFT FM-ordering check",
      "seed": "antiparallel checkerboard +/-3 uB on Mn, reduce_to_primitive=false, mixing_beta=0.2, mixing_beta_mag=0.05, scf_nmax=200, mp smearing",
      "flags": {
        "ordering_representable": true,
        "seed_is_antiparallel": true,
        "n_atoms_returned": 9
      },
      "converged_mn_uB": [
        3.2518,
        -3.2644,
        -3.2644,
        1.5124
      ],
      "cell_moment_uB": -1.725,
      "action_id": "01a06f4d-9493-7d7c-ac69-eceacb145d3b",
      "outcome": "no FM evidence (non-FM converged under accepted antiparallel seed)"
    },
    {
      "gate": "diagnostic (NOT gate evidence): FM seed +3 uB all Mn, identical settings",
      "converged_mn_uB": [
        2.7347,
        3.0163,
        3.0477,
        0.7778
      ],
      "cell_moment_uB": 8.919,
      "ms_T": 0.9301,
      "action_id": "01a06f53-135b-7902-a0fd-f1fd3155dd52",
      "outcome": "FM solution also self-consistent -> two-state competition"
    }
  ],
  "interpretation": "Two self-consistent SCF solutions at identical settings; Magnetic moments route returns no total energies, so the ground state cannot be ranked. Ordering check UNRESOLVED (two-state). Cross-route consistency: the C-coordinated Mn (1.792 A below the 1d carbon) is quenched in both CHGNet (0.254 uB) and DFT (0.78-1.51 uB).",
  "curie_cost_runs": "NOT executed - the item's run-condition (candidate passes both gates) was not met",
  "consequences": [
    "H1 verdict INCONCLUSIVE (post 01a06f58-d16a-71ec-8a69-ee67a5c73b99)",
    "earlier 'confirmed non-FM' GGen interpretations corrected to 'no FM evidence; ground state undetermined' (comment 01a06f59-13d7-7fe1-8420-199cb235ae53 on post 01a06f24)",
    "tooling request: add total energies to Magnetic moments route response (comment 01a06f59-15d4-7f3b-81be-86f897d3d44e on route 0a23817e-af47-485a-9c56-5f2df0178b80)"
  ]
}