{ "phase": "Phase 3: Property Audit", "timestamp": "2026-07-21 23:09:42", "total_entries": 266732, "properties": { "formation_energy": { "n": 266732, "missing": 0, "mean": -0.5776515989277631, "median": -0.1956329507053925, "std": 1.2488001125953512, "min": -4.373888270238096, "max": 45.171279419576265, "skewness": 0.16319010602936357, "kurtosis": 17.801695455523532, "outliers_iqr": 38 }, "energy_above_hull": { "n": 241059, "missing": 25673, "mean": 0.3856898069649797, "median": 0.236943277241666, "std": 0.5039236734149457, "min": 0.0, "max": 47.03310117822222, "outliers_iqr": 2574 }, "band_gap": { "n": 266581, "missing": 151, "mean": 0.5825359616551982, "median": 0.0, "std": 1.2894178499617113, "min": 0.0, "max": 12.433, "outliers_iqr": 52431 } }, "findings": [ { "severity": "PASS", "phase": "physical", "check": "band_gap_non_negative", "status": "0 negative", "detail": "" }, { "severity": "PASS", "phase": "physical", "check": "hull_non_negative", "status": "0 negative", "detail": "" }, { "severity": "HIGH", "phase": "physical", "check": "extreme_formation_energy", "status": "74 entries with FE outside [-6, 4]", "detail": "" }, { "severity": "LOW", "phase": "outliers", "check": "fe_iqr_outliers", "status": "38 (thresholds: -6.947, 5.616)", "detail": "" }, { "severity": "LOW", "phase": "outliers", "check": "eah_iqr_outliers", "status": "2,574 (thresholds: -1.380, 1.988)", "detail": "" }, { "severity": "LOW", "phase": "outliers", "check": "bg_iqr_outliers", "status": "52,431 (thresholds: -0.635, 0.847)", "detail": "" }, { "severity": "CRITICAL", "phase": "outliers", "check": "extreme_fe_hard", "status": "42 with |FE| > 5 (max=45.17, min=-4.37)", "detail": "values: [5.11813921166667, 5.12469253638278, 5.17333908166667, 5.608559212423902, 5.85983554333333, 6.168873802416026, 6.27415587199676, 6.32063786946381, 6.41545031728709, 6.4819999225344525]" }, { "severity": "CRITICAL", "phase": "outliers", "check": "extreme_eah_hard", "status": "87 with EaH > 5 (max=47.03)", "detail": "" }, { "severity": "PASS", "phase": "correlations", "check": "fe_eah_correlation", "status": "r=0.4370", "detail": "" }, { "severity": "PASS", "phase": "correlations", "check": "fe_bg_correlation", "status": "r=-0.4512", "detail": "" }, { "severity": "MEDIUM", "phase": "missing", "check": "oqmd_band_gap_missing", "status": "151/171,780 (0.1%)", "detail": "" }, { "severity": "CRITICAL", "phase": "missing", "check": "jarvis_energy_above_hull_missing", "status": "25,673/25,673 (100.0%)", "detail": "" } ], "summary": { "CRITICAL": 3, "HIGH": 1, "MEDIUM": 1, "LOW": 3, "PASS": 4 } }