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| "phase": "Phase 7: Scientific Audit", |
| "timestamp": "2026-07-21 23:13:26", |
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| "findings": [ |
| { |
| "severity": "MEDIUM", |
| "phase": "scientific", |
| "check": "extreme_formation_energy_per_atom", |
| "status": "74 outliers", |
| "detail": "" |
| }, |
| { |
| "severity": "MEDIUM", |
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| "status": "21,973 entries > 1 eV/atom", |
| "detail": "max=47.0" |
| }, |
| { |
| "severity": "MEDIUM", |
| "phase": "scientific", |
| "check": "extreme_density", |
| "status": "568 outside [0.5, 25] g/cm\u00b3", |
| "detail": "" |
| }, |
| { |
| "severity": "LOW", |
| "phase": "scientific", |
| "check": "high_element_count", |
| "status": "max elements = 312", |
| "detail": "" |
| } |
| ], |
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| "MEDIUM": 3, |
| "LOW": 1, |
| "PASS": 0 |
| } |
| } |