{
  "experiment": "MDE-001",
  "engine_version": "0.1.0",
  "parser_version": "mde-0.1.0",
  "method_version": "mde-001-1.0",
  "dataset": {
    "dataset": "JARVIS-DFT 3D",
    "article_id": 6815699,
    "article_version": 11,
    "doi": "10.6084/m9.figshare.6815699.v11",
    "snapshot": "jdft_3d-9-24-2025.json.zip",
    "snapshot_date": "2025-09-24",
    "published_date": "2026-05-09T07:44:20Z",
    "license": {
      "value": 1,
      "name": "CC BY 4.0",
      "url": "https://creativecommons.org/licenses/by/4.0/"
    },
    "attribution": "NIST JARVIS-DFT / Kamal Choudhary et al.",
    "file_id": 64391379,
    "url": "https://ndownloader.figshare.com/files/64391379",
    "zip_member": "jdft_3d-9-24-2025.json",
    "official_md5": "c3179161ef0d029cf1fa70da463aac6e",
    "metadata_source": {
      "id": "17a483129f4b813b3f4ecf420fe8bd1c95a122c1be29e2b4d1ff93fdbb79bbc2",
      "url": "https://api.figshare.com/v2/articles/6815699/versions/11",
      "organization": "NIST JARVIS-DFT / Figshare",
      "acquired_at": "2026-11-06T04:08:30.684475+00:00",
      "release_date": null,
      "etag": null,
      "server_date": "Fri, 06 Nov 2026 04:08:30 GMT",
      "sha256": "8456edaa9e774267dd9db1c5176c25f6075747efab6ada25df446b7cca20d726",
      "bytes": 6877,
      "http_status": 200,
      "parser_version": "mde-0.1.0",
      "record_counts": null,
      "errors": []
    },
    "source": {
      "id": "8d8aa673073121da033aff292876d89c34097d785b360e0ca431a48723e839ed",
      "url": "https://ndownloader.figshare.com/files/64391379",
      "organization": "NIST JARVIS-DFT / Figshare",
      "acquired_at": "2026-11-06T04:08:46.305248+00:00",
      "release_date": "Sat, 09 May 2026 07:44:11 GMT",
      "etag": "\"c3179161ef0d029cf1fa70da463aac6e\"",
      "server_date": "Fri, 06 Nov 2026 04:08:31 GMT",
      "sha256": "f9e0a3309f0000d5de1ec9e49c93963109ea45e63f451103f8f6595d2eabf7f5",
      "bytes": 48447610,
      "http_status": 200,
      "parser_version": "mde-0.1.0",
      "record_counts": null,
      "errors": []
    }
  },
  "configuration": {
    "gap_min": 0.8,
    "gap_max": 2.2,
    "target_gap": 1.5,
    "hull_max": 0.1,
    "slme_min": 10,
    "exclude_elements": [],
    "require_dielectric": false
  },
  "ingestion": {
    "records_seen": 93902,
    "valid_unique": 93902,
    "invalid_records": 0,
    "duplicates": 0,
    "invalid_reasons": {},
    "property_anomalies": {}
  },
  "software": {
    "numpy": "2.5.4",
    "scipy": "1.18.1",
    "jarvis-tools": "2026.6.12",
    "fastapi": "0.162.0",
    "python": "3.12.14"
  },
  "analysis_sha256": "1ae88ce32871d91d0ba984a557d92c84be508584ca015bf9716f0817d261eec7",
  "units": {
    "bandgap": "eV",
    "formation": "eV/atom",
    "hull": "eV/atom",
    "slme": "%",
    "dielectric": "dimensionless",
    "lattice": "angstrom"
  },
  "json_nonfinite_policy": "Official Python-compatible NaN/Infinity constants parsed as missing, never zero",
  "source_checks": [
    {
      "jid": "JVASP-3951",
      "source_array_index": 15288,
      "formula_matches": true,
      "all_whitelisted_properties_match": true,
      "jarvis_tools_independent_geometry_and_composition": true,
      "units": {
        "bandgap": "eV",
        "formation": "eV/atom",
        "hull": "eV/atom",
        "slme": "%",
        "dielectric": "dimensionless",
        "lattice": "angstrom"
      },
      "method": {
        "gap_mbj": "TB-mBJ",
        "gap_opt": "OptB88vdW",
        "formation_and_hull": "OptB88vdW",
        "slme": "Reported JARVIS SLME / TB-mBJ documentation; per-record thickness/temperature not encoded",
        "dielectric_eps": "OptB88vdW",
        "dielectric_meps": "TB-mBJ"
      },
      "passed": true,
      "scope": "Original archive record round-trip plus JARVIS-library crystal check; not a second database or independent physical validation",
      "source_url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-3951.html"
    },
    {
      "jid": "JVASP-102790",
      "source_array_index": 20654,
      "formula_matches": true,
      "all_whitelisted_properties_match": true,
      "jarvis_tools_independent_geometry_and_composition": true,
      "units": {
        "bandgap": "eV",
        "formation": "eV/atom",
        "hull": "eV/atom",
        "slme": "%",
        "dielectric": "dimensionless",
        "lattice": "angstrom"
      },
      "method": {
        "gap_mbj": "TB-mBJ",
        "gap_opt": "OptB88vdW",
        "formation_and_hull": "OptB88vdW",
        "slme": "Reported JARVIS SLME / TB-mBJ documentation; per-record thickness/temperature not encoded",
        "dielectric_eps": "OptB88vdW",
        "dielectric_meps": "TB-mBJ"
      },
      "passed": true,
      "scope": "Original archive record round-trip plus JARVIS-library crystal check; not a second database or independent physical validation",
      "source_url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-102790.html"
    },
    {
      "jid": "JVASP-12913",
      "source_array_index": 21495,
      "formula_matches": true,
      "all_whitelisted_properties_match": true,
      "jarvis_tools_independent_geometry_and_composition": true,
      "units": {
        "bandgap": "eV",
        "formation": "eV/atom",
        "hull": "eV/atom",
        "slme": "%",
        "dielectric": "dimensionless",
        "lattice": "angstrom"
      },
      "method": {
        "gap_mbj": "TB-mBJ",
        "gap_opt": "OptB88vdW",
        "formation_and_hull": "OptB88vdW",
        "slme": "Reported JARVIS SLME / TB-mBJ documentation; per-record thickness/temperature not encoded",
        "dielectric_eps": "OptB88vdW",
        "dielectric_meps": "TB-mBJ"
      },
      "passed": true,
      "scope": "Original archive record round-trip plus JARVIS-library crystal check; not a second database or independent physical validation",
      "source_url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-12913.html"
    },
    {
      "jid": "JVASP-8125",
      "source_array_index": 24156,
      "formula_matches": true,
      "all_whitelisted_properties_match": true,
      "jarvis_tools_independent_geometry_and_composition": true,
      "units": {
        "bandgap": "eV",
        "formation": "eV/atom",
        "hull": "eV/atom",
        "slme": "%",
        "dielectric": "dimensionless",
        "lattice": "angstrom"
      },
      "method": {
        "gap_mbj": "TB-mBJ",
        "gap_opt": "OptB88vdW",
        "formation_and_hull": "OptB88vdW",
        "slme": "Reported JARVIS SLME / TB-mBJ documentation; per-record thickness/temperature not encoded",
        "dielectric_eps": "OptB88vdW",
        "dielectric_meps": "TB-mBJ"
      },
      "passed": true,
      "scope": "Original archive record round-trip plus JARVIS-library crystal check; not a second database or independent physical validation",
      "source_url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-8125.html"
    },
    {
      "jid": "JVASP-7827",
      "source_array_index": 24598,
      "formula_matches": true,
      "all_whitelisted_properties_match": true,
      "jarvis_tools_independent_geometry_and_composition": true,
      "units": {
        "bandgap": "eV",
        "formation": "eV/atom",
        "hull": "eV/atom",
        "slme": "%",
        "dielectric": "dimensionless",
        "lattice": "angstrom"
      },
      "method": {
        "gap_mbj": "TB-mBJ",
        "gap_opt": "OptB88vdW",
        "formation_and_hull": "OptB88vdW",
        "slme": "Reported JARVIS SLME / TB-mBJ documentation; per-record thickness/temperature not encoded",
        "dielectric_eps": "OptB88vdW",
        "dielectric_meps": "TB-mBJ"
      },
      "passed": true,
      "scope": "Original archive record round-trip plus JARVIS-library crystal check; not a second database or independent physical validation",
      "source_url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-7827.html"
    },
    {
      "jid": "JVASP-19759",
      "source_array_index": 46208,
      "formula_matches": true,
      "all_whitelisted_properties_match": true,
      "jarvis_tools_independent_geometry_and_composition": true,
      "units": {
        "bandgap": "eV",
        "formation": "eV/atom",
        "hull": "eV/atom",
        "slme": "%",
        "dielectric": "dimensionless",
        "lattice": "angstrom"
      },
      "method": {
        "gap_mbj": "TB-mBJ",
        "gap_opt": "OptB88vdW",
        "formation_and_hull": "OptB88vdW",
        "slme": "Reported JARVIS SLME / TB-mBJ documentation; per-record thickness/temperature not encoded",
        "dielectric_eps": "OptB88vdW",
        "dielectric_meps": "TB-mBJ"
      },
      "passed": true,
      "scope": "Original archive record round-trip plus JARVIS-library crystal check; not a second database or independent physical validation",
      "source_url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-19759.html"
    }
  ],
  "external_detail_checks": [
    {
      "jid": "JVASP-12913",
      "status": "acquired",
      "source": {
        "id": "c312601727e0d4c8713d6694a61d192a9ab4f7ddc2e9c2dda99c970bc577dccc",
        "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-12913.html",
        "organization": "NIST JARVIS-DFT / Figshare",
        "acquired_at": "2026-11-06T04:22:07.041013+00:00",
        "release_date": "Thu, 05 Sep 2019 15:42:46 GMT",
        "etag": null,
        "server_date": "Fri, 06 Nov 2026 04:22:06 GMT",
        "sha256": "4054fa964a565e57c1a443ce8ee083ab267db702056765c6c82b164eb24f7c70",
        "bytes": 36974,
        "http_status": 200,
        "parser_version": "mde-0.1.0",
        "record_counts": null,
        "errors": []
      },
      "page_fields": {
        "jid": "JVASP-12913",
        "formula": "Sb(IF3)2",
        "mbj_gap_ev": 1.3401,
        "slme_percent": 33.08,
        "page_reports_500nm_300K": true,
        "version": null
      },
      "snapshot_gap_ev": 1.34,
      "snapshot_slme_percent": 33.98,
      "formula_equivalent": true,
      "gap_absolute_difference_ev": 9.999999999998899e-05,
      "slme_absolute_difference_percentage_points": 0.8999999999999986,
      "reported_slme_differs": true,
      "scope": "Same-provider rendering cross-check, not an independent database. Page version unspecified; differences cannot be attributed to a cause from available metadata."
    },
    {
      "jid": "JVASP-3951",
      "status": "acquired",
      "source": {
        "id": "535470c74b4262c8f41a9ae5eb543244ad7394a69ffdbe9cab3a3b2e6e928ed9",
        "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-3951.html",
        "organization": "NIST JARVIS-DFT / Figshare",
        "acquired_at": "2026-11-06T04:22:07.683036+00:00",
        "release_date": "Thu, 05 Sep 2019 15:17:41 GMT",
        "etag": null,
        "server_date": "Fri, 06 Nov 2026 04:22:07 GMT",
        "sha256": "97b6ad4e0cbce85ced2108ae9d4fdcffbfdbb629790dee2c9dd4efd97f6504e8",
        "bytes": 34398,
        "http_status": 200,
        "parser_version": "mde-0.1.0",
        "record_counts": null,
        "errors": []
      },
      "page_fields": {
        "jid": "JVASP-3951",
        "formula": "Rb2PdBr6",
        "mbj_gap_ev": 1.3433,
        "slme_percent": 33.34,
        "page_reports_500nm_300K": true,
        "version": null
      },
      "snapshot_gap_ev": 1.343,
      "snapshot_slme_percent": 33.97,
      "formula_equivalent": true,
      "gap_absolute_difference_ev": 0.00029999999999996696,
      "slme_absolute_difference_percentage_points": 0.6299999999999955,
      "reported_slme_differs": true,
      "scope": "Same-provider rendering cross-check, not an independent database. Page version unspecified; differences cannot be attributed to a cause from available metadata."
    },
    {
      "jid": "JVASP-8125",
      "status": "acquired",
      "source": {
        "id": "e0ec3c6c0bf153ed04ee1646657d4ad75a779ed3b7c12fa391c7fd38c54ad049",
        "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-8125.html",
        "organization": "NIST JARVIS-DFT / Figshare",
        "acquired_at": "2026-11-06T04:22:08.210695+00:00",
        "release_date": "Thu, 05 Sep 2019 18:39:50 GMT",
        "etag": null,
        "server_date": "Fri, 06 Nov 2026 04:22:08 GMT",
        "sha256": "6a28c5b35152137cebcab005d6408deff67775d5d3182fc9cd9fd8aaa847b4f0",
        "bytes": 33351,
        "http_status": 200,
        "parser_version": "mde-0.1.0",
        "record_counts": null,
        "errors": []
      },
      "page_fields": {
        "jid": "JVASP-8125",
        "formula": "NaCuSe",
        "mbj_gap_ev": 1.3419,
        "slme_percent": 33.97,
        "page_reports_500nm_300K": true,
        "version": null
      },
      "snapshot_gap_ev": 1.342,
      "snapshot_slme_percent": 33.97,
      "formula_equivalent": true,
      "gap_absolute_difference_ev": 9.999999999998899e-05,
      "slme_absolute_difference_percentage_points": 0.0,
      "reported_slme_differs": false,
      "scope": "Same-provider rendering cross-check, not an independent database. Page version unspecified; differences cannot be attributed to a cause from available metadata."
    }
  ],
  "source_code_sha256": {
    "service.py": "caaa02657f4ceb893d853a3f84e6703fe9c468b61de2099c5c21191ebd61582e",
    "connectors.py": "3afefe293e448a0d1ecf4bd766c3bb90718441e1946c63a334d4a01a5dd833c1",
    "analysis.py": "6667f20a65a6a8164ae9ff9a65a716ad5edd797db7a2681a9a9b4ec10dc4a2af",
    "__init__.py": "d96688472e5a0c3a356c35f18e2ded1fe2ed5074a29dbb5d0ea3a117576b625d",
    "parser.py": "2f1fc41f9e5af887eb31507262469ace1b9e69e632e3a543c6f27a8ce4237049",
    "api.py": "426eb0ed5bbe721cbce949d69113df9e96f04ea399f4b0b947bf606cd0ecb2df",
    "cli.py": "9c99121f43ac468f5041a1d8d9bd4be76d06ddd519156dac911e92b58a6a1c13",
    "storage.py": "72f5cf800b27615755468557e6dd8936225e4776b5f3bd002b3ea386e602d571",
    "report.py": "a538de70628a478f23cd9a062d848557df0a2e81e9f1904c029a2d3ec1647e18"
  },
  "data_license": "CC BY4.0; NIST JARVIS / Kamal Choudhary et al.; normalization/screening are modifications",
  "original_software_license": "Apache-2.0",
  "duration_seconds": 31.639,
  "errors": [],
  "offline_raw_verification": {
    "passed": true,
    "network_used": false,
    "materials_reparsed": 93902,
    "records_reparsed": 93902,
    "source_sha256": "f9e0a3309f0000d5de1ec9e49c93963109ea45e63f451103f8f6595d2eabf7f5",
    "analysis_sha256": "1ae88ce32871d91d0ba984a557d92c84be508584ca015bf9716f0817d261eec7",
    "expected": "1ae88ce32871d91d0ba984a557d92c84be508584ca015bf9716f0817d261eec7",
    "verified_at": "2026-11-06T05:01:23.908535+00:00"
  },
  "normalized_input": {
    "filename": "MDE-001_INPUT.json.gz",
    "sha256": "148293b209915bc7ffdfb848c84b858e1b8ab56a4249a23789ae01f32dec2708",
    "bytes": 11439474,
    "uncompressed_bytes": 102492882,
    "materials": 93902
  },
  "publication_source_code_sha256": {
    "service.py": "caaa02657f4ceb893d853a3f84e6703fe9c468b61de2099c5c21191ebd61582e",
    "connectors.py": "3afefe293e448a0d1ecf4bd766c3bb90718441e1946c63a334d4a01a5dd833c1",
    "analysis.py": "9c78b28e94ea6d57bf8ec48233d5789596205ebfaac91c66c13ec4036a453321",
    "__init__.py": "d96688472e5a0c3a356c35f18e2ded1fe2ed5074a29dbb5d0ea3a117576b625d",
    "export.py": "2abb41e977ca6016336c9ffb58a37c45137d948c7e8a1a8d4b0b9dd6f48c507a",
    "parser.py": "2f1fc41f9e5af887eb31507262469ace1b9e69e632e3a543c6f27a8ce4237049",
    "api.py": "a6b4ee899b862d6453c2c8bde07c963b1a239a3f199d4d6fc6ac14d60840c6f8",
    "replay.py": "94155be7fdc48812225d2f24d555e6350a14613eec637de30a523026248d9be3",
    "cli.py": "5ad20c8728bccb79378706d2f6351b47c1c93959e0a0860ff7854f9bc5ecb010",
    "storage.py": "72f5cf800b27615755468557e6dd8936225e4776b5f3bd002b3ea386e602d571",
    "report.py": "171387c3ffe3bd7dd9bd0d35415b33a6bd6da2aff6828f75ced8f1d873df3bc4"
  }
}
