Scandium-Dataset / scripts /audit_reports /phase7_scientific_audit.json
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{
"phase": "Phase 7: Scientific Audit",
"timestamp": "2026-07-21 23:13:26",
"formation_energy": {
"N_valid": 266732,
"mean": -0.5776515989277631,
"median": -0.1956329507053925,
"std": 1.2488001125953512,
"min": -4.373888270238096,
"max": 45.171279419576265,
"p1": -3.3163405550155445,
"p5": -2.816215027924354,
"p25": -1.5625814823620687,
"p50": -0.1956329507053925,
"p75": 0.23216667465277652,
"p95": 1.063749409468748,
"p99": 1.8030020806411136,
"n_extreme_outliers": 74
},
"energy_above_hull": {
"N_valid": 241059,
"mean": 0.3856898069649797,
"median": 0.236943277241666,
"min": 0.0,
"max": 47.03310117822222,
"n_gt_1": 21973
},
"band_gap": {
"N_valid": 266581,
"mean": 0.5825359616551982,
"median": 0.0,
"n_metal": 197531
},
"crystal_system": {
"Cubic": 135496,
"Triclinic": 51590,
"Monoclinic": 33007,
"Orthorhombic": 18065,
"Trigonal": 11978,
"Tetragonal": 10686,
"Hexagonal": 5894
},
"top_elements": {
"O": 288978,
"Li": 120644,
"Mg": 110943,
"Zn": 80337,
"Na": 71483,
"K": 60450,
"Ca": 57981,
"F": 46259,
"S": 35410,
"H": 32479,
"P": 25773,
"Mn": 25196,
"Si": 25141,
"Al": 22994,
"Cu": 22818,
"Fe": 22473,
"B": 21156,
"Co": 21098,
"Se": 20849,
"N": 19603
},
"n_elements_distribution": {
"1": 95,
"2": 7740,
"3": 58104,
"4": 123221,
"5": 14631,
"6": 10781,
"7": 1482,
"8": 10393,
"9": 2614,
"10": 6837,
"11": 750,
"12": 6390,
"13": 591,
"14": 2973,
"15": 493,
"16": 3809,
"17": 151,
"18": 1022,
"19": 182,
"20": 2261,
"21": 193,
"22": 998,
"23": 359,
"24": 2560,
"25": 74,
"26": 549,
"27": 170,
"28": 1959,
"29": 310,
"30": 537,
"31": 23,
"32": 698,
"33": 23,
"34": 116,
"35": 17,
"36": 560,
"37": 14,
"38": 305,
"39": 26,
"40": 400,
"41": 15,
"42": 123,
"43": 2,
"44": 71,
"45": 2,
"46": 53,
"47": 1,
"48": 158,
"49": 10,
"50": 74,
"51": 6,
"52": 174,
"53": 4,
"54": 78,
"55": 5,
"56": 204,
"57": 7,
"58": 52,
"59": 5,
"60": 124,
"61": 2,
"62": 27,
"63": 1,
"64": 106,
"65": 2,
"66": 14,
"68": 35,
"69": 1,
"70": 6,
"71": 3,
"72": 55,
"74": 9,
"75": 2,
"76": 67,
"78": 15,
"79": 7,
"80": 583,
"81": 2,
"82": 4,
"84": 11,
"86": 1,
"88": 14,
"90": 1,
"92": 8,
"94": 1,
"96": 44,
"98": 1,
"100": 3,
"102": 4,
"104": 11,
"105": 2,
"108": 5,
"112": 3,
"120": 1,
"122": 2,
"124": 1,
"126": 1,
"128": 3,
"129": 2,
"130": 1,
"132": 1,
"136": 1,
"138": 1,
"140": 3,
"144": 1,
"150": 77,
"152": 2,
"160": 1,
"168": 1,
"175": 1,
"216": 1,
"272": 1,
"312": 1
},
"findings": [
{
"severity": "MEDIUM",
"phase": "scientific",
"check": "extreme_formation_energy_per_atom",
"status": "74 outliers",
"detail": ""
},
{
"severity": "MEDIUM",
"phase": "scientific",
"check": "high_energy_above_hull",
"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": ""
}
],
"summary": {
"CRITICAL": 0,
"HIGH": 0,
"MEDIUM": 3,
"LOW": 1,
"PASS": 0
}
}