MATTOCCIA LABS / RESEARCH ENGINES / ENGINE03 — MATTER

Computational Screening
of Photovoltaic Materials.

Study context

Problem addressed
Which photovoltaic candidates remain eligible when screening assumptions change?
Contribution relative to existing methods
The study compares explicit ranking criteria and threshold choices on a fixed JARVIS-DFT snapshot.
Potential commercial use
Document a shortlist to take forward to targeted calculation or laboratory testing.

Market context and value assumptions on the engine page

MDE-001

Experiment conclusions

Of 93,902 JARVIS materials, 2,561 met the chosen band-gap range and 415 met the full criteria. The 95 candidates retained across all 12 threshold combinations offer a steadier basis for follow-up. Top-ten membership changed across the three rankings.

Study limits. Results depend on the available properties and chosen filters. This is a computational shortlist for further calculations or laboratory measurements.

Public-data research screening, not new-material discovery or experimental photovoltaic efficiency. No DFT simulation or physical experiment performed.

Experiment MDE-001 · 2026-11-06T04:33:42.775493+00:00 · analysis 1ae88ce32871d91d0ba984a557d92c84be508584ca015bf9716f0817d261eec7

93902Records acquired
93902Valid unique materials
2561Gap candidates
415Gap + hull + SLME candidates

Research findings

  1. Coverage. 21559 of 93902 valid materials have a TB-mBJ gap; 72343 do not. Source methods remain separate.
  2. Candidates. 2561 pass the gap criteria; 415 also pass hull and 415 also pass reported SLME. These are existing database crystals, not new discoveries.
  3. Sensitivity. 95 materials remain eligible across all twelve gap/hull combinations. Threshold choices and missingness affect interpretation.

Objective and dataset

Explore a fixed public JARVIS bulk-material snapshot for candidates warranting further computational or experimental research.

{
  "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": []
  }
}

Method and parameters

TB-mBJ band-gap window and optional composition filter; known energy above hull; reported theoretical SLME. Each stage has an explicit, lexicographic ordering and JID tie break. Target gap is an exploratory midpoint, not an efficiency optimum.

{
  "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
  },
  "ranking": {
    "gap_only": "abs(TB-mBJ gap - configured target), JID",
    "stability": "energy_above_hull, gap distance, JID",
    "optical": "reported SLME descending, hull, gap distance, JID",
    "composite_probability_score": false
  }
}

1 / Property distributions and exclusions

gap_mbj — N=21559 available, 72343 missing

0–0.8 eV13527
0.8–1.2 eV726
1.2–1.6 eV689
1.6–2.2 eV1144
2.2–3 eV1360
3–5 eV2212
5–10 eV1760
10–∞ eV141

gap_opt — N=93902 available, 0 missing

0–0.8 eV75523
0.8–1.2 eV2745
1.2–1.6 eV2314
1.6–2.2 eV3124
2.2–3 eV3264
3–5 eV5031
5–10 eV1882
10–∞ eV19
{
  "records_acquired": 93902,
  "valid_unique_materials": 93902,
  "invalid_records": 0,
  "duplicate_records": 0,
  "excluded_reasons": {},
  "availability": {
    "gap_mbj": {
      "numerator": 21559,
      "denominator": 93902,
      "percent": 22.959042
    },
    "gap_opt": {
      "numerator": 93902,
      "denominator": 93902,
      "percent": 100.0
    },
    "formation_ev_atom": {
      "numerator": 93902,
      "denominator": 93902,
      "percent": 100.0
    },
    "hull_ev_atom": {
      "numerator": 93902,
      "denominator": 93902,
      "percent": 100.0
    },
    "slme_percent": {
      "numerator": 10022,
      "denominator": 93902,
      "percent": 10.672829
    },
    "tbmbj_dielectric_complete": {
      "numerator": 19834,
      "denominator": 93902,
      "percent": 21.122021
    }
  },
  "screen_counts": {
    "gap_only": {
      "numerator": 2561,
      "denominator": 93902,
      "percent": 2.727311
    },
    "stability": {
      "numerator": 415,
      "denominator": 93902,
      "percent": 0.44195
    },
    "optical": {
      "numerator": 415,
      "denominator": 93902,
      "percent": 0.44195
    }
  },
  "screen_exclusions": {
    "above_hull_threshold": 2146,
    "outside_gap_interval": 18998,
    "missing_tbmbj_gap": 72343
  },
  "formula_count": 65395,
  "crystal_systems": {
    "cubic": 22697,
    "hexagonal": 10784,
    "monoclinic": 12170,
    "orthorhombic": 14603,
    "tetragonal": 20322,
    "triclinic": 4117,
    "trigonal": 9209
  }
}

2 / Reproducible candidates

First20 rows of each ranking below; all eligible ranks are in the accompanying CSV. Formation energy is not substituted for missing hull energy.

gap_only — 2561 candidates

RankJARVIS / formulaTB-mBJ gap / eVHull / eV atom⁻¹SLME / %
1JVASP-85715
Cd2P3Cl		1.51.098432.33
2JVASP-102337
InAgGeSe4		1.50.862532.33
3JVASP-8181
Na3As		1.5010.010232.33
4JVASP-13355
CaNd2Te4		1.4990.83532.35
5JVASP-35748
AlSb		1.5010.981132.33
6JVASP-36816
CdAuO2		1.5010.665432.33
7JVASP-55540
InAgP2Se6		1.4991.601232.35
8JVASP-11609
ZnSb2O4		1.4981.664732.35
9JVASP-52496
LiBiF5		1.5020.036432.31
10JVASP-103737
CaGe2N2		1.4982.356332.35
11JVASP-109825
VOF		1.4981.096432.35
12JVASP-2838
K2PtSe2		1.5030.560432.28
13JVASP-109363
SnSeS		1.4970.968432.37
14JVASP-109495
YO2		1.4971.326332.37
15JVASP-139176
TlIO		1.4970.340332.37
16JVASP-3972
PdS2Cl6		1.4960.762732.37
17JVASP-29506
V2MoO8		1.4963.533332.37
18JVASP-45372
Tb2S3		1.5041.368432.28
19JVASP-50106
HgO2		1.5041.097232.28
20JVASP-9806
ZnBi2O4		1.4951.432832.39

stability — 415 candidates

RankJARVIS / formulaTB-mBJ gap / eVHull / eV atom⁻¹SLME / %
1JVASP-5578
NdI2		1.4930.032.41
2JVASP-138749
NaCuTe		1.4880.032.47
3JVASP-116453
CaAuF		1.4760.032.65
4JVASP-110356
K2AgBiI6		1.4730.032.68
5JVASP-107624
Rb2ScAuI6		1.5280.032.04
6JVASP-65633
Ba2BiCl		1.4710.032.7
7JVASP-3273
K3As		1.5340.031.95
8JVASP-107136
Na2HgPdF6		1.4660.032.78
9JVASP-121589
Rb4InSbCl12		1.5360.031.92
10JVASP-1948
CuBr		1.5460.031.73
11JVASP-149919
K2AgBi		1.4510.032.99
12JVASP-108019
InAg3F6		1.550.031.66
13JVASP-31179
Na2HF4		1.4480.033.04
14JVASP-185703
Zn2S		1.4420.033.09
15JVASP-150048
AgSnF6		1.4260.033.34
16JVASP-2547
Na2AgSb		1.4250.033.37
17JVASP-106637
K2NaPdF6		1.4240.033.37
18JVASP-38208
Rb3P		1.5770.031.21
19JVASP-10118
NaAgF4		1.4180.033.46
20JVASP-107598
K2NaInI6		1.5860.031.02

optical — 415 candidates

RankJARVIS / formulaTB-mBJ gap / eVHull / eV atom⁻¹SLME / %
1JVASP-12913
SbI2F6		1.340.033.98
2JVASP-3951
Rb2PdBr6		1.3430.033.97
3JVASP-8125
NaCuSe		1.3420.033.97
4JVASP-7827
Rb3Sb		1.3490.000133.94
5JVASP-19759
TbSe		1.3480.020433.94
6JVASP-102790
Cd2TeSe		1.3620.033.93
7JVASP-35067
KMgBi		1.360.033.93
8JVASP-99962
MgCdS2		1.360.033.93
9JVASP-109475
Rb2TlAgF6		1.3540.033.93
10JVASP-65769
Ba2SbBr		1.3530.033.93
11JVASP-7812
KZnAs		1.3550.003533.93
12JVASP-91686
InSe		1.3590.088433.93
13JVASP-26948
Rb7Au5O2		1.3550.099733.93
14JVASP-108570
LiZnSb		1.3690.077433.92
15JVASP-25000
AsI2F6		1.3720.026733.89
16JVASP-14731
HoSe		1.3790.036433.88
17JVASP-14574
ErSe		1.3780.0433.88
18JVASP-74304
SrBeBr2		1.3750.074733.88
19JVASP-14049
KAuBr4		1.3270.033.86
20JVASP-59035
KAuBr4		1.327-0.033.86

3 / Comparative analysis

Gap window / eVHull max / eV atom⁻¹GapStabilityOpticalTop10 overlap numerator / union
0.8–2.20.025612162168 / 12
0.8–2.20.05256134734710 / 10
0.8–2.20.1256141541510 / 10
0.8–2.20.225615215219 / 11
1.0–2.00.018021551558 / 12
1.0–2.00.05180224324310 / 10
1.0–2.00.1180229729710 / 10
1.0–2.00.218023673679 / 11
1.2–1.80.0109195958 / 12
1.2–1.80.05109115215210 / 10
1.2–1.80.1109118918910 / 10
1.2–1.80.210912282289 / 11
{
  "robust_candidates": {
    "count": 95,
    "jids": [
      "JVASP-100879",
      "JVASP-100931",
      "JVASP-10118",
      "JVASP-10119",
      "JVASP-101264",
      "JVASP-10132",
      "JVASP-102790",
      "JVASP-104498",
      "JVASP-105026",
      "JVASP-106413",
      "JVASP-106637",
      "JVASP-106853",
      "JVASP-106909",
      "JVASP-107136",
      "JVASP-107267",
      "JVASP-107598",
      "JVASP-107624",
      "JVASP-108019",
      "JVASP-108604",
      "JVASP-109006",
      "JVASP-109250",
      "JVASP-109475",
      "JVASP-109889",
      "JVASP-110076",
      "JVASP-110084",
      "JVASP-110356",
      "JVASP-110673",
      "JVASP-115833",
      "JVASP-116453",
      "JVASP-118261",
      "JVASP-121589",
      "JVASP-12524",
      "JVASP-12887",
      "JVASP-12903",
      "JVASP-12913",
      "JVASP-13315",
      "JVASP-138749",
      "JVASP-13927",
      "JVASP-14038",
      "JVASP-14049",
      "JVASP-14351",
      "JVASP-149919",
      "JVASP-150048",
      "JVASP-159086",
      "JVASP-183536",
      "JVASP-185703",
      "JVASP-1948",
      "JVASP-21211",
      "JVASP-22561",
      "JVASP-22732",
      "JVASP-25144",
      "JVASP-2529",
      "JVASP-2547",
      "JVASP-2559",
      "JVASP-2703",
      "JVASP-2922",
      "JVASP-31179",
      "JVASP-3141",
      "JVASP-3216",
      "JVASP-3270",
      "JVASP-3273",
      "JVASP-32828",
      "JVASP-3423",
      "JVASP-35067",
      "JVASP-35895",
      "JVASP-35908",
      "JVASP-3762",
      "JVASP-38110",
      "JVASP-38128",
      "JVASP-38208",
      "JVASP-3951",
      "JVASP-5464",
      "JVASP-5578",
      "JVASP-5815",
      "JVASP-59035",
      "JVASP-65633",
      "JVASP-65769",
      "JVASP-66686",
      "JVASP-69329",
      "JVASP-7651",
      "JVASP-7790",
      "JVASP-8125",
      "JVASP-82128",
      "JVASP-828",
      "JVASP-85121",
      "JVASP-8765",
      "JVASP-8793",
      "JVASP-88791",
      "JVASP-895",
      "JVASP-90623",
      "JVASP-90847",
      "JVASP-91697",
      "JVASP-99413",
      "JVASP-99528",
      "JVASP-99962"
    ],
    "list_limit": 100
  },
  "comparisons": {
    "gap_only_vs_stability": {
      "top10_jaccard": {
        "numerator": 0,
        "denominator": 20,
        "percent": 0.0
      },
      "top10_common": [],
      "lost_on_additional_filter": 2146,
      "note": "Changed cohort eligibility and ordering are distinct; raw rank shifts are not proof of physical improvement."
    },
    "stability_vs_optical": {
      "top10_jaccard": {
        "numerator": 0,
        "denominator": 20,
        "percent": 0.0
      },
      "top10_common": [],
      "lost_on_additional_filter": 0,
      "note": "Changed cohort eligibility and ordering are distinct; raw rank shifts are not proof of physical improvement."
    },
    "gap_only_vs_optical": {
      "top10_jaccard": {
        "numerator": 0,
        "denominator": 20,
        "percent": 0.0
      },
      "top10_common": [],
      "lost_on_additional_filter": 2146,
      "note": "Changed cohort eligibility and ordering are distinct; raw rank shifts are not proof of physical improvement."
    }
  },
  "chemical_groups": {
    "chalcogenide": {
      "count": 9176,
      "mbj_gap_median": 0.865,
      "mbj_gap_denominator": 2699
    },
    "chalcogenide+halide": {
      "count": 872,
      "mbj_gap_median": 1.824,
      "mbj_gap_denominator": 254
    },
    "chalcogenide+halide+pnictide": {
      "count": 190,
      "mbj_gap_median": 2.173,
      "mbj_gap_denominator": 44
    },
    "chalcogenide+pnictide": {
      "count": 1230,
      "mbj_gap_median": 1.32,
      "mbj_gap_denominator": 370
    },
    "halide": {
      "count": 8195,
      "mbj_gap_median": 1.885,
      "mbj_gap_denominator": 2193
    },
    "halide+pnictide": {
      "count": 1206,
      "mbj_gap_median": 2.401,
      "mbj_gap_denominator": 332
    },
    "other": {
      "count": 39156,
      "mbj_gap_median": 0.0,
      "mbj_gap_denominator": 8168
    },
    "oxide": {
      "count": 16266,
      "mbj_gap_median": 2.3975,
      "mbj_gap_denominator": 3420
    },
    "oxide+chalcogenide": {
      "count": 1586,
      "mbj_gap_median": 2.823,
      "mbj_gap_denominator": 321
    },
    "oxide+chalcogenide+halide": {
      "count": 229,
      "mbj_gap_median": 4.899,
      "mbj_gap_denominator": 37
    },
    "oxide+chalcogenide+halide+pnictide": {
      "count": 11,
      "mbj_gap_median": 3.8585000000000003,
      "mbj_gap_denominator": 4
    },
    "oxide+chalcogenide+pnictide": {
      "count": 126,
      "mbj_gap_median": 2.282,
      "mbj_gap_denominator": 18
    },
    "oxide+halide": {
      "count": 3162,
      "mbj_gap_median": 2.9115,
      "mbj_gap_denominator": 668
    },
    "oxide+halide+pnictide": {
      "count": 290,
      "mbj_gap_median": 3.643,
      "mbj_gap_denominator": 68
    },
    "oxide+pnictide": {
      "count": 3524,
      "mbj_gap_median": 2.649,
      "mbj_gap_denominator": 638
    },
    "pnictide": {
      "count": 8683,
      "mbj_gap_median": 0.0,
      "mbj_gap_denominator": 2325
    }
  },
  "paired_correlations": {
    "gap_mbj_vs_slme_percent": {
      "n_pairs": 9377,
      "status": "computed",
      "pearson": -0.623170093866,
      "spearman": -0.821802481387,
      "meaning": "Descriptive paired-complete-case coefficients. No causal or population-inference claim."
    },
    "gap_mbj_vs_hull_ev_atom": {
      "n_pairs": 21559,
      "status": "computed",
      "pearson": -0.116529735855,
      "spearman": -0.14948394853,
      "meaning": "Descriptive paired-complete-case coefficients. No causal or population-inference claim."
    },
    "slme_percent_vs_hull_ev_atom": {
      "n_pairs": 10022,
      "status": "computed",
      "pearson": -0.052808512857,
      "spearman": -0.039540162732,
      "meaning": "Descriptive paired-complete-case coefficients. No causal or population-inference claim."
    }
  },
  "outlier_flags": {
    "gap_mbj": {
      "status": "computed",
      "method": "Tukey 1.5 IQR, descriptive flags not invalid-material decisions",
      "n": 21559,
      "q1": 0.0,
      "q3": 2.2455,
      "lower": -3.3682499999999997,
      "upper": 5.61375,
      "count": 1454,
      "example_jids": [
        "JVASP-17",
        "JVASP-32",
        "JVASP-41",
        "JVASP-116",
        "JVASP-164",
        "JVASP-170",
        "JVASP-801",
        "JVASP-819",
        "JVASP-907",
        "JVASP-1047",
        "JVASP-1130",
        "JVASP-1136",
        "JVASP-1145",
        "JVASP-1245",
        "JVASP-1256",
        "JVASP-1291",
        "JVASP-1360",
        "JVASP-1549",
        "JVASP-1567",
        "JVASP-1600"
      ]
    },
    "hull_ev_atom": {
      "status": "computed",
      "method": "Tukey 1.5 IQR, descriptive flags not invalid-material decisions",
      "n": 93902,
      "q1": 0.6555,
      "q3": 2.7339,
      "lower": -2.4621000000000004,
      "upper": 5.851500000000001,
      "count": 817,
      "example_jids": [
        "JVASP-4987",
        "JVASP-5587",
        "JVASP-8685",
        "JVASP-8764",
        "JVASP-9110",
        "JVASP-9141",
        "JVASP-9162",
        "JVASP-10675",
        "JVASP-11133",
        "JVASP-11984",
        "JVASP-12368",
        "JVASP-12388",
        "JVASP-12760",
        "JVASP-12771",
        "JVASP-13790",
        "JVASP-13894",
        "JVASP-14175",
        "JVASP-14890",
        "JVASP-15113",
        "JVASP-15702"
      ]
    },
    "slme_percent": {
      "status": "computed",
      "method": "Tukey 1.5 IQR, descriptive flags not invalid-material decisions",
      "n": 10022,
      "q1": 0.0,
      "q3": 23.34,
      "lower": -35.01,
      "upper": 58.349999999999994,
      "count": 0,
      "example_jids": []
    }
  }
}

Source-level validation

2 of 3 separately acquired NIST pages report SLME different from the pinned snapshot. JVASP-12913: snapshot 33.98% versus page 33.08%; JVASP-3951: snapshot 33.97% versus page 33.34%. The cause and optical-condition equivalence are not established; ranking remains tied to the pinned snapshot, not an independent optical validation.

{
  "archive_and_geometry_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"
    }
  ],
  "same_provider_rendering_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."
    }
  ]
}

Scientific limits

Sources and reproduction

NIST JARVIS-DFT / Kamal Choudhary et al., 10.6084/m9.figshare.6815699.v11, CC BY4.0. Normalization and screening are modifications. No endorsement implied. Original software Apache-2.0.

Full dataset SHA256: f9e0a3309f0000d5de1ec9e49c93963109ea45e63f451103f8f6595d2eabf7f5. See MDE-001_MANIFEST.json and MDE-001_METHODOLOGY.md for pinned URL, versions, software, hashes and parameters.