| { |
| "phase": "Phase 2: Structure Audit", |
| "timestamp": "2026-07-21 23:09:45", |
| "total_entries": 266732, |
| "geometry": { |
| "volume_mean": 244.32081745594314, |
| "volume_median": 111.31585, |
| "volume_min": 13.451094237983916, |
| "volume_max": 19406.766761953655, |
| "density_mean": 5.578919458688234, |
| "density_median": 5.04, |
| "nsites_mean": 14.966453218961355, |
| "nsites_median": 4.0 |
| }, |
| "crystal_systems": { |
| "Cubic": 135496, |
| "Triclinic": 51590, |
| "Monoclinic": 33007, |
| "Orthorhombic": 18065, |
| "Trigonal": 11978, |
| "Tetragonal": 10686, |
| "Hexagonal": 5894 |
| }, |
| "unique_space_groups": 221, |
| "top_space_groups": { |
| "216": 85928, |
| "225": 45284, |
| "1": 39605, |
| "8": 12017, |
| "2": 11985, |
| "14": 4682, |
| "12": 3972, |
| "160": 3962, |
| "123": 2847, |
| "38": 2836 |
| }, |
| "findings": [ |
| { |
| "severity": "PASS", |
| "phase": "geometry", |
| "check": "zero_volume", |
| "status": "0 entries", |
| "detail": "all have volume > 0" |
| }, |
| { |
| "severity": "PASS", |
| "phase": "geometry", |
| "check": "negative_volume", |
| "status": "0 entries", |
| "detail": "" |
| }, |
| { |
| "severity": "PASS", |
| "phase": "geometry", |
| "check": "nan_coordinates", |
| "status": "0 entries", |
| "detail": "" |
| }, |
| { |
| "severity": "HIGH", |
| "phase": "geometry", |
| "check": "single_atom_entries", |
| "status": "38 entries", |
| "detail": "" |
| }, |
| { |
| "severity": "PASS", |
| "phase": "crystal", |
| "check": "space_groups", |
| "status": "221 unique SGs", |
| "detail": "top: {216: 85928, 225: 45284, 1: 39605, 8: 12017, 2: 11985}" |
| }, |
| { |
| "severity": "PASS", |
| "phase": "crystal", |
| "check": "crystal_systems", |
| "status": "{'Cubic': 135496, 'Triclinic': 51590, 'Monoclinic': 33007, 'Orthorhombic': 18065, 'Trigonal': 11978, 'Tetragonal': 10686, 'Hexagonal': 5894}", |
| "detail": "" |
| }, |
| { |
| "severity": "MEDIUM", |
| "phase": "crystal", |
| "check": "space_group_failures", |
| "status": "16 / 266,732 (0.01%)", |
| "detail": "" |
| }, |
| { |
| "severity": "LOW", |
| "phase": "outliers", |
| "check": "largest_volume", |
| "status": "top: AlAg7Se5 (19407 \u00c5\u00b3)", |
| "detail": "" |
| }, |
| { |
| "severity": "LOW", |
| "phase": "outliers", |
| "check": "smallest_volume", |
| "status": "top: CLi (13.5 \u00c5\u00b3)", |
| "detail": "" |
| }, |
| { |
| "severity": "LOW", |
| "phase": "outliers", |
| "check": "highest_density", |
| "status": "top: AuAuAuAuAuAuGdGdGdGdGdGdMgMgMgMgMgMgMgMgMgMgMgMg (21.7 g/cm\u00b3)", |
| "detail": "" |
| }, |
| { |
| "severity": "LOW", |
| "phase": "outliers", |
| "check": "most_atoms", |
| "status": "max nsites = 404", |
| "detail": "" |
| } |
| ], |
| "summary": { |
| "CRITICAL": 0, |
| "HIGH": 1, |
| "MEDIUM": 1, |
| "LOW": 4, |
| "PASS": 5 |
| } |
| } |
