File size: 2,901 Bytes
15582ea | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 | {
"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
}
} |