| { |
| "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 |
| } |
| } |
