{ "experiment": "MDE-001", "title": "Computational Screening of Photovoltaic Materials", "engine_version": "0.1.0", "method_version": "mde-001-1.0", "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 }, "bandgap_method": "TB-mBJ; optB88vdW distribution kept separate", "ranking_method": { "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 }, "metrics": { "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 } }, "bandgap_distributions": { "gap_mbj": { "property": "gap_mbj", "unit": "eV", "available": 21559, "missing": 72343, "denominator": 93902, "minimum": 0.0, "maximum": 32.563, "median": 0.0, "bins": [ { "lower": 0, "upper": 0.8, "count": 13527 }, { "lower": 0.8, "upper": 1.2, "count": 726 }, { "lower": 1.2, "upper": 1.6, "count": 689 }, { "lower": 1.6, "upper": 2.2, "count": 1144 }, { "lower": 2.2, "upper": 3, "count": 1360 }, { "lower": 3, "upper": 5, "count": 2212 }, { "lower": 5, "upper": 10, "count": 1760 }, { "lower": 10, "upper": null, "count": 141 } ] }, "gap_opt": { "property": "gap_opt", "unit": "eV", "available": 93902, "missing": 0, "denominator": 93902, "minimum": 0.0, "maximum": 18.179, "median": 0.0, "bins": [ { "lower": 0, "upper": 0.8, "count": 75523 }, { "lower": 0.8, "upper": 1.2, "count": 2745 }, { "lower": 1.2, "upper": 1.6, "count": 2314 }, { "lower": 1.6, "upper": 2.2, "count": 3124 }, { "lower": 2.2, "upper": 3, "count": 3264 }, { "lower": 3, "upper": 5, "count": 5031 }, { "lower": 5, "upper": 10, "count": 1882 }, { "lower": 10, "upper": null, "count": 19 } ] } }, "candidate_lists": { "gap_only": [ { "rank": 1, "tier": "gap_only", "jid": "JVASP-85715", "formula": "Cd2P3Cl", "properties": { "gap_mbj": 1.5, "gap_opt": 1.184, "formation_ev_atom": -0.38411, "hull_ev_atom": 1.0984, "slme_percent": 32.33, "eps_diagonal": [ 8.9937, 9.02, 10.2084 ], "meps_diagonal": [ 6.528, 6.6832, 7.22 ] }, "methods": { "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" }, "chemical_family": "halide+pnictide", "crystal_system": "monoclinic", "n_elements": 3, "structure_sha256": "e9a00fd592cf6a9b51f24c78190e8dc58b7d9003ad7691c36d9fad2175fc8d79", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-85715.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 2, "tier": "gap_only", "jid": "JVASP-102337", "formula": "InAgGeSe4", "properties": { "gap_mbj": 1.5, "gap_opt": 0.708, "formation_ev_atom": -0.35548, "hull_ev_atom": 0.8625, "slme_percent": 32.33, "eps_diagonal": [ 12.1899, 12.1524, 11.9493 ], "meps_diagonal": [ 7.7917, 7.7744, 7.7502 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "tetragonal", "n_elements": 4, "structure_sha256": "9b2102419213781bd78c3a3dd85b9d1ce21b3b907cd23ff0db0a2399dc0a3a22", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-102337.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 3, "tier": "gap_only", "jid": "JVASP-8181", "formula": "Na3As", "properties": { "gap_mbj": 1.501, "gap_opt": 0.32, "formation_ev_atom": -0.45104, "hull_ev_atom": 0.0102, "slme_percent": 32.33, "eps_diagonal": [ 13.2804, 13.2804, 13.2804 ], "meps_diagonal": [ 6.0929, 6.0944, 6.0923 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "cubic", "n_elements": 2, "structure_sha256": "e46d19f6811aeb6ea63dca3646591af92c265394508ec104623442a03d3cc1e9", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-8181.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 4, "tier": "gap_only", "jid": "JVASP-13355", "formula": "CaNd2Te4", "properties": { "gap_mbj": 1.499, "gap_opt": 1.17, "formation_ev_atom": -1.55978, "hull_ev_atom": 0.835, "slme_percent": 32.35, "eps_diagonal": [ 12.1688, 12.2578, 12.0798 ], "meps_diagonal": [ 10.4342, 10.5021, 10.3661 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "dc6b980dd2c4586a6b61ad2b2c98e63e2dc9fbcc1a49f3c1e3e835a048866cfa", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-13355.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 5, "tier": "gap_only", "jid": "JVASP-35748", "formula": "AlSb", "properties": { "gap_mbj": 1.501, "gap_opt": 1.058, "formation_ev_atom": -0.23356, "hull_ev_atom": 0.9811, "slme_percent": 32.33, "eps_diagonal": [ 11.8693, 11.8693, 12.2109 ], "meps_diagonal": [ 9.5787, 9.5787, 9.9223 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "hexagonal", "n_elements": 2, "structure_sha256": "53df10617b7065dd5d96b370d35a41984cddd140f76748e6de294922cd99798a", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-35748.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 6, "tier": "gap_only", "jid": "JVASP-36816", "formula": "CdAuO2", "properties": { "gap_mbj": 1.501, "gap_opt": 1.033, "formation_ev_atom": -0.68079, "hull_ev_atom": 0.6654, "slme_percent": 32.33, "eps_diagonal": [ 7.0872, 7.6435, 8.4506 ], "meps_diagonal": [ 5.0002, 5.5513, 6.2537 ] }, "methods": { "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" }, "chemical_family": "oxide", "crystal_system": "triclinic", "n_elements": 3, "structure_sha256": "edf10a37641fa1747f56afa7ac309488582c55d918ffef35e2728140d14edfdc", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-36816.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 7, "tier": "gap_only", "jid": "JVASP-55540", "formula": "InAgP2Se6", "properties": { "gap_mbj": 1.499, "gap_opt": 0.463, "formation_ev_atom": -0.20364, "hull_ev_atom": 1.6012, "slme_percent": 32.35, "eps_diagonal": [ 11.4988, 11.4988, 8.7074 ], "meps_diagonal": [ 8.9617, 8.9616, 6.0791 ] }, "methods": { "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" }, "chemical_family": "chalcogenide+pnictide", "crystal_system": "trigonal", "n_elements": 4, "structure_sha256": "d3ab0879d6b9faac9cf9a3ee114ee83e991167d4637435bcd319d3b35017ea7d", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-55540.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 8, "tier": "gap_only", "jid": "JVASP-11609", "formula": "ZnSb2O4", "properties": { "gap_mbj": 1.498, "gap_opt": 0.939, "formation_ev_atom": -1.21952, "hull_ev_atom": 1.6647, "slme_percent": 32.35, "eps_diagonal": [ 8.0686, 8.2401, 8.1605 ], "meps_diagonal": [ 5.8283, 5.9225, 5.9019 ] }, "methods": { "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" }, "chemical_family": "oxide+pnictide", "crystal_system": "orthorhombic", "n_elements": 3, "structure_sha256": "2712fdc800a81e88720c53a7a44862436a01a9f66ed2609690a1ecea891422fd", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-11609.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 9, "tier": "gap_only", "jid": "JVASP-52496", "formula": "LiBiF5", "properties": { "gap_mbj": 1.502, "gap_opt": 0.0, "formation_ev_atom": -2.39267, "hull_ev_atom": 0.0364, "slme_percent": 32.31, "eps_diagonal": [ 2.5512, 3.2999, 3.2998 ], "meps_diagonal": [ 2.8646, 4.888, 4.8938 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "e0903417d0d6ff75f52fc677e7cddf765296997da603070b8bf8f845b0636a48", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-52496.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 10, "tier": "gap_only", "jid": "JVASP-103737", "formula": "CaGe2N2", "properties": { "gap_mbj": 1.498, "gap_opt": 1.162, "formation_ev_atom": -0.4407, "hull_ev_atom": 2.3563, "slme_percent": 32.35, "eps_diagonal": [ 9.4402, 9.4216, 8.7515 ], "meps_diagonal": [ 8.4105, 8.4041, 7.7122 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "079e63a1114fac892a160872c0ae37bef19d1816d7938e8dbca3a1c6960f480c", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-103737.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 11, "tier": "gap_only", "jid": "JVASP-109825", "formula": "VOF", "properties": { "gap_mbj": 1.498, "gap_opt": 0.614, "formation_ev_atom": -2.58513, "hull_ev_atom": 1.0964, "slme_percent": 32.35, "eps_diagonal": [ 7.5067, 7.5044, 7.5813 ], "meps_diagonal": [ 4.7477, 4.7664, 4.1504 ] }, "methods": { "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" }, "chemical_family": "oxide+halide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "406830e73e944abebe75dd37b3290d0e54f9477fd15472612284361ded967649", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-109825.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 12, "tier": "gap_only", "jid": "JVASP-2838", "formula": "K2PtSe2", "properties": { "gap_mbj": 1.503, "gap_opt": 1.019, "formation_ev_atom": -0.98373, "hull_ev_atom": 0.5604, "slme_percent": 32.28, "eps_diagonal": [ 8.98, 6.2811, 5.8987 ], "meps_diagonal": [ 6.9577, 5.037, 4.7045 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "orthorhombic", "n_elements": 3, "structure_sha256": "768e63c21531a3cbaf5a0c60749d5b81b9ab83b6b9ed6a06cdfe883b9a001f42", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-2838.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 13, "tier": "gap_only", "jid": "JVASP-109363", "formula": "SnSeS", "properties": { "gap_mbj": 1.497, "gap_opt": 0.812, "formation_ev_atom": -0.38481, "hull_ev_atom": 0.9684, "slme_percent": 32.37, "eps_diagonal": [ 12.1496, 12.1496, 12.051 ], "meps_diagonal": [ 8.575, 8.5198, 8.0267 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "3b472ccc7bb334396b1fcd92fe4c3df7d53e2f7508347abc1c8c8f53a5661d00", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-109363.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 14, "tier": "gap_only", "jid": "JVASP-109495", "formula": "YO2", "properties": { "gap_mbj": 1.497, "gap_opt": 0.156, "formation_ev_atom": -2.88081, "hull_ev_atom": 1.3263, "slme_percent": 32.37, "eps_diagonal": [ 6.985, 7.8882, 4.7364 ], "meps_diagonal": [ 3.7082, 4.7701, 3.495 ] }, "methods": { "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" }, "chemical_family": "oxide", "crystal_system": "orthorhombic", "n_elements": 2, "structure_sha256": "02caa8ab6d64db8dddb2f8cb2c926e7991b27b2ef3916bbed62aaaafd6141bcf", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-109495.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 15, "tier": "gap_only", "jid": "JVASP-139176", "formula": "TlIO", "properties": { "gap_mbj": 1.497, "gap_opt": 0.763, "formation_ev_atom": -0.26368, "hull_ev_atom": 0.3403, "slme_percent": 32.37, "eps_diagonal": [ 13.4102, 6.0371, 3.6375 ], "meps_diagonal": [ 10.0501, 4.3961, 3.0803 ] }, "methods": { "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" }, "chemical_family": "oxide+halide", "crystal_system": "monoclinic", "n_elements": 3, "structure_sha256": "77f9a3b22d0b70550787e560a3790810ac1fd80f7bef4a391eeee06f05a601b0", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-139176.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 16, "tier": "gap_only", "jid": "JVASP-3972", "formula": "PdS2Cl6", "properties": { "gap_mbj": 1.496, "gap_opt": 1.452, "formation_ev_atom": -0.29251, "hull_ev_atom": 0.7627, "slme_percent": 32.37, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 3.0651, 4.291, 4.5825 ] }, "methods": { "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" }, "chemical_family": "chalcogenide+halide", "crystal_system": "triclinic", "n_elements": 3, "structure_sha256": "567c26ab53f37d249f021bab6c33084b8868099fa6494ef52fe84bebebe59009", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-3972.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 17, "tier": "gap_only", "jid": "JVASP-29506", "formula": "V2MoO8", "properties": { "gap_mbj": 1.496, "gap_opt": 1.003, "formation_ev_atom": -2.25722, "hull_ev_atom": 3.5333, "slme_percent": 32.37, "eps_diagonal": [ 7.165, 6.7761, 8.083 ], "meps_diagonal": [ 5.8739, 5.7759, 6.7551 ] }, "methods": { "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" }, "chemical_family": "oxide", "crystal_system": "monoclinic", "n_elements": 3, "structure_sha256": "8e98da55dbb348030b9131ab9366d0e21bfa4acd6738ede8a57add77520c4d55", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-29506.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 18, "tier": "gap_only", "jid": "JVASP-45372", "formula": "Tb2S3", "properties": { "gap_mbj": 1.504, "gap_opt": 0.619, "formation_ev_atom": -2.26144, "hull_ev_atom": 1.3684, "slme_percent": 32.28, "eps_diagonal": [ 8.564, 8.9306, 8.6068 ], "meps_diagonal": [ 6.6404, 6.891, 6.7435 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "orthorhombic", "n_elements": 2, "structure_sha256": "85ed6a3815c56e570931fda3040eb19c0d4e7c30df2b0c38610c459e1879cd62", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-45372.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 19, "tier": "gap_only", "jid": "JVASP-50106", "formula": "HgO2", "properties": { "gap_mbj": 1.504, "gap_opt": 0.135, "formation_ev_atom": 0.0904, "hull_ev_atom": 1.0972, "slme_percent": 32.28, "eps_diagonal": [ 7.3364, 6.0861, 7.0052 ], "meps_diagonal": [ 4.1352, 3.25, 3.9794 ] }, "methods": { "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" }, "chemical_family": "oxide", "crystal_system": "monoclinic", "n_elements": 2, "structure_sha256": "a566fad4faa222bc4b9150161da62329cc4a808b767ed516235a636469710615", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-50106.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 20, "tier": "gap_only", "jid": "JVASP-9806", "formula": "ZnBi2O4", "properties": { "gap_mbj": 1.495, "gap_opt": 0.515, "formation_ev_atom": -1.22364, "hull_ev_atom": 1.4328, "slme_percent": 32.39, "eps_diagonal": [ 7.4485, 7.4477, 7.4455 ], "meps_diagonal": [ 5.5165, 5.5163, 5.5187 ] }, "methods": { "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" }, "chemical_family": "oxide", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "c223de83a4b7babf01de7c41b0a43366d559aa20c675ef9825592ebdf7d4af92", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-9806.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 21, "tier": "gap_only", "jid": "JVASP-19089", "formula": "Sc2S3", "properties": { "gap_mbj": 1.495, "gap_opt": 0.98, "formation_ev_atom": -2.0882, "hull_ev_atom": 1.9034, "slme_percent": 32.39, "eps_diagonal": [ 9.0036, 8.9907, 9.0232 ], "meps_diagonal": [ 7.2979, 7.2753, 7.3405 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "orthorhombic", "n_elements": 2, "structure_sha256": "1e1d0a79a10b5901091c7b28f97ab8d08c2e612fa702b44d90849fe163e60d24", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-19089.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 22, "tier": "gap_only", "jid": "JVASP-49777", "formula": "Zr3N4", "properties": { "gap_mbj": 1.495, "gap_opt": 1.124, "formation_ev_atom": -1.71924, "hull_ev_atom": 5.2241, "slme_percent": 32.39, "eps_diagonal": [ 9.7735, 11.5611, 11.6148 ], "meps_diagonal": [ 8.5593, 9.9898, 10.0338 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "trigonal", "n_elements": 2, "structure_sha256": "da4c68a56fcca8cd586f194b3d55f0e8f9a2515a34d6ec863bcdbd12109d8d34", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-49777.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 23, "tier": "gap_only", "jid": "JVASP-63450", "formula": "KAuSe2", "properties": { "gap_mbj": 1.505, "gap_opt": 0.858, "formation_ev_atom": -0.62449, "hull_ev_atom": 0.461, "slme_percent": 32.26, "eps_diagonal": [ 8.0678, 8.0678, 14.9779 ], "meps_diagonal": [ 6.26, 6.2601, 11.4912 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "832247da64d2042ed348e8d45aa137fc1171f7873f149ed97e3f8d6c94577d85", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-63450.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 24, "tier": "gap_only", "jid": "JVASP-104667", "formula": "ZnCdO2", "properties": { "gap_mbj": 1.505, "gap_opt": 0.046, "formation_ev_atom": -1.31406, "hull_ev_atom": 0.0063, "slme_percent": 32.26, "eps_diagonal": [ 6.4563, 6.4563, 5.9463 ], "meps_diagonal": [ 3.655, 3.6493, 3.9422 ] }, "methods": { "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" }, "chemical_family": "oxide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "8682a6fddd8f74366f39d106d7a9946230b0890961af1f3f4eed2c2a27bd59a3", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-104667.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 25, "tier": "gap_only", "jid": "JVASP-34561", "formula": "SiAg4O4", "properties": { "gap_mbj": 1.494, "gap_opt": 0.863, "formation_ev_atom": -1.08227, "hull_ev_atom": 1.4164, "slme_percent": 32.39, "eps_diagonal": [ 6.1179, 6.1179, 6.026 ], "meps_diagonal": [ 4.0559, 4.0559, 3.9502 ] }, "methods": { "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" }, "chemical_family": "oxide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "ce04ce01c461303f08ccb19d9f21d2e4eca246353feb23b2f85a1d9c02c7d181", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-34561.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 26, "tier": "gap_only", "jid": "JVASP-37406", "formula": "TbAgSe2", "properties": { "gap_mbj": 1.494, "gap_opt": 0.47, "formation_ev_atom": -1.21668, "hull_ev_atom": 0.6794, "slme_percent": 32.39, "eps_diagonal": [ 10.0256, 10.0256, 8.9637 ], "meps_diagonal": [ 7.2052, 7.2053, 6.8018 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "ff5f299dda96fd9a82b38fbc2d9dcd55cb07472973fa314eeebcc991ba686f02", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-37406.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 27, "tier": "gap_only", "jid": "JVASP-119928", "formula": "ZnBSe", "properties": { "gap_mbj": 1.494, "gap_opt": 0.405, "formation_ev_atom": 1.83276, "hull_ev_atom": 1.8798, "slme_percent": 32.39, "eps_diagonal": [ 4.6518, 4.8406, 2.2316 ], "meps_diagonal": [ 3.2739, 3.0475, 1.9709 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "monoclinic", "n_elements": 3, "structure_sha256": "b0fb533e9c6a5245869a1dfd3526e4aa895f6669dbc20254efe010ee2aafad9e", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-119928.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 28, "tier": "gap_only", "jid": "JVASP-5578", "formula": "NdI2", "properties": { "gap_mbj": 1.493, "gap_opt": 0.0, "formation_ev_atom": -1.35451, "hull_ev_atom": 0.0, "slme_percent": 32.41, "eps_diagonal": [ 9.6438, 9.6083, 6.5827 ], "meps_diagonal": [ 8.5815, 8.5554, 6.3791 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "tetragonal", "n_elements": 2, "structure_sha256": "f6221eee3343ed5f051b7022f89c047cb7d13e0133ebcf75055c71fe42d94c13", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-5578.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 29, "tier": "gap_only", "jid": "JVASP-14056", "formula": "KAuSe5", "properties": { "gap_mbj": 1.507, "gap_opt": 1.01, "formation_ev_atom": -0.33652, "hull_ev_atom": 1.0312, "slme_percent": 32.26, "eps_diagonal": [ 7.7682, 10.4107, 10.0419 ], "meps_diagonal": [ 5.8348, 7.3457, 7.1207 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "orthorhombic", "n_elements": 3, "structure_sha256": "b92cb1a3bcc8b3efe8c9f9447b32ebb399465600285365965dc81a35de383bfb", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-14056.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 30, "tier": "gap_only", "jid": "JVASP-186462", "formula": "CaAl2N2", "properties": { "gap_mbj": 1.507, "gap_opt": 0.573, "formation_ev_atom": -0.81707, "hull_ev_atom": 2.6589, "slme_percent": 32.22, "eps_diagonal": [ 9.1307, 9.1307, 8.5667 ], "meps_diagonal": [ 6.0185, 6.0185, 5.6266 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "af89810ead5ecd494196fa8e033e62164141f1b98aaaa8d2cc8cd9d9dfc7381b", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-186462.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 31, "tier": "gap_only", "jid": "JVASP-8788", "formula": "BaIn2Te4", "properties": { "gap_mbj": 1.492, "gap_opt": 1.018, "formation_ev_atom": -0.773, "hull_ev_atom": 0.3944, "slme_percent": 32.41, "eps_diagonal": [ 10.1281, 11.402, 9.3994 ], "meps_diagonal": [ 7.7617, 8.588, 7.2867 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "37063de97f6e8f8dd6af6628789cc65596a6155165bd9baf03fd1f0a3a0e470f", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-8788.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 32, "tier": "gap_only", "jid": "JVASP-12427", "formula": "In2HgS4", "properties": { "gap_mbj": 1.492, "gap_opt": 0.289, "formation_ev_atom": -0.46858, "hull_ev_atom": 0.7336, "slme_percent": 32.41, "eps_diagonal": [ 10.1756, 10.1756, 10.1756 ], "meps_diagonal": [ 1.0473, 1.0473, 1.0474 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "28b9e7bb4498bcd6e9513797b5e613a64840a6f11a2c66c68026a5934dd2bb3c", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-12427.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 33, "tier": "gap_only", "jid": "JVASP-51607", "formula": "In2SiAg2Se6", "properties": { "gap_mbj": 1.492, "gap_opt": 0.365, "formation_ev_atom": -0.39682, "hull_ev_atom": 1.0589, "slme_percent": 32.41, "eps_diagonal": [ 9.7892, 9.5766, 10.046 ], "meps_diagonal": [ 6.091, 6.3819, 5.9152 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "monoclinic", "n_elements": 4, "structure_sha256": "6972495835630e68adf954466bc4a3398841d23f8841de24c12120d3ad23f2c0", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-51607.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 34, "tier": "gap_only", "jid": "JVASP-24378", "formula": "Ta4S9Br8", "properties": { "gap_mbj": 1.491, "gap_opt": 1.194, "formation_ev_atom": -0.84784, "hull_ev_atom": 2.5696, "slme_percent": 32.43, "eps_diagonal": [ 7.0967, 8.8631, 8.6001 ], "meps_diagonal": [ 5.6059, 7.0502, 6.8334 ] }, "methods": { "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" }, "chemical_family": "chalcogenide+halide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "e26c13b8e7de9c097143159eea20e6636b231e32d06c2de3dd341197dbd5597e", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-24378.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 35, "tier": "gap_only", "jid": "JVASP-24934", "formula": "BiO2", "properties": { "gap_mbj": 1.491, "gap_opt": 0.97, "formation_ev_atom": -1.13703, "hull_ev_atom": 1.3132, "slme_percent": 32.43, "eps_diagonal": [ 7.9154, 8.4571, 8.818 ], "meps_diagonal": [ 6.2395, 6.555, 7.0382 ] }, "methods": { "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" }, "chemical_family": "oxide", "crystal_system": "monoclinic", "n_elements": 2, "structure_sha256": "869a5decd2696e2d9e84e0f5817f3de060808d019835b0b9c9a3366a9ae945b2", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-24934.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 36, "tier": "gap_only", "jid": "JVASP-45308", "formula": "AgHg3SbO6", "properties": { "gap_mbj": 1.509, "gap_opt": 0.727, "formation_ev_atom": -0.62696, "hull_ev_atom": 1.1242, "slme_percent": 32.23, "eps_diagonal": [ 5.7544, 5.7763, 5.7294 ], "meps_diagonal": [ 4.8845, 4.9376, 4.8237 ] }, "methods": { "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" }, "chemical_family": "oxide+pnictide", "crystal_system": "trigonal", "n_elements": 4, "structure_sha256": "7401bb4542171e6b5cc37af0293afe347a631534cfa9609a659871ef7100f555", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-45308.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 37, "tier": "gap_only", "jid": "JVASP-49225", "formula": "Pr2S3", "properties": { "gap_mbj": 1.491, "gap_opt": 0.815, "formation_ev_atom": -2.23963, "hull_ev_atom": 1.4845, "slme_percent": 32.43, "eps_diagonal": [ 8.4835, 8.2466, 8.526 ], "meps_diagonal": [ 6.7091, 5.2881, 8.6679 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "orthorhombic", "n_elements": 2, "structure_sha256": "d8d593e96765af2ac5b82681ec2ae4cf1822bc75f0e0a20da0086756098710a2", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-49225.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 38, "tier": "gap_only", "jid": "JVASP-10662", "formula": "Na2PdS2", "properties": { "gap_mbj": 1.49, "gap_opt": 1.059, "formation_ev_atom": -0.93567, "hull_ev_atom": 0.6742, "slme_percent": 32.45, "eps_diagonal": [ 10.5153, 5.9538, 7.1176 ], "meps_diagonal": [ 8.5047, 4.5787, 5.6296 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "orthorhombic", "n_elements": 3, "structure_sha256": "864d057f0f74012a4258a4dffc2c1edc4392daf70fde25e340c11f84cea2ed05", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-10662.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 39, "tier": "gap_only", "jid": "JVASP-91778", "formula": "PbS", "properties": { "gap_mbj": 1.51, "gap_opt": 0.654, "formation_ev_atom": -0.52569, "hull_ev_atom": 0.4542, "slme_percent": 32.24, "eps_diagonal": [ 11.5747, 10.2008, 11.6088 ], "meps_diagonal": [ 8.0145, 7.3148, 7.9219 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "monoclinic", "n_elements": 2, "structure_sha256": "37dc68ab0e641ba3cacadd65777500d8e34aac295dd641391a6931ee96616bd9", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-91778.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 40, "tier": "gap_only", "jid": "JVASP-116495", "formula": "Er2S3", "properties": { "gap_mbj": 1.49, "gap_opt": 0.656, "formation_ev_atom": -2.23593, "hull_ev_atom": 1.3439, "slme_percent": 32.45, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 6.365, 6.6497, 6.4649 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "orthorhombic", "n_elements": 2, "structure_sha256": "508acea58257ba5f25f88307be6adb7783505c9ca80bdaac37947b4d37b66d86", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-116495.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 41, "tier": "gap_only", "jid": "JVASP-150695", "formula": "AlSiTe3", "properties": { "gap_mbj": 1.489, "gap_opt": 1.101, "formation_ev_atom": -0.27977, "hull_ev_atom": 1.5535, "slme_percent": 32.45, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 11.2714, 11.2715, 8.1571 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "4b04f6ded15d3b0474a6dd3473dcfaf2d21f74b3af9b89e2d1b9a5c79d07cde6", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-150695.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 42, "tier": "gap_only", "jid": "JVASP-7661", "formula": "BaLiP", "properties": { "gap_mbj": 1.488, "gap_opt": 0.724, "formation_ev_atom": -1.00186, "hull_ev_atom": 0.6797, "slme_percent": 32.47, "eps_diagonal": [ 8.9511, 8.9511, 14.514 ], "meps_diagonal": [ 7.081, 7.1563, 8.7229 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "hexagonal", "n_elements": 3, "structure_sha256": "6df6eabbce850db067f59a62697a9112a024c97320dae02e0e10a7ac948556a8", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-7661.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 43, "tier": "gap_only", "jid": "JVASP-7774", "formula": "CdO", "properties": { "gap_mbj": 1.512, "gap_opt": 0.0, "formation_ev_atom": -1.11338, "hull_ev_atom": 0.2405, "slme_percent": 32.21, "eps_diagonal": [ 12.9707, 12.9707, 10.006 ], "meps_diagonal": [ 3.5928, 3.5928, 3.5817 ] }, "methods": { "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" }, "chemical_family": "oxide", "crystal_system": "hexagonal", "n_elements": 2, "structure_sha256": "30f65043f58ea06ff34df1eb397c7339d4750fa9015c1ba45ec42ce4d5eb3150", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-7774.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 44, "tier": "gap_only", "jid": "JVASP-68424", "formula": "SrBeCl", "properties": { "gap_mbj": 1.512, "gap_opt": 0.0, "formation_ev_atom": -0.35909, "hull_ev_atom": 0.2865, "slme_percent": 32.21, "eps_diagonal": [ 19.5597, 19.5597, 5.8397 ], "meps_diagonal": [ 15.7464, 15.7463, 4.6393 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "a1a950f44fa74eb60e4302add97f7d4b8a3339c5bf616cc7282f21e66f353f2e", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-68424.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 45, "tier": "gap_only", "jid": "JVASP-114952", "formula": "GaI", "properties": { "gap_mbj": 1.488, "gap_opt": 0.917, "formation_ev_atom": -0.10286, "hull_ev_atom": 0.1697, "slme_percent": 32.47, "eps_diagonal": [ 5.7055, 5.7055, 3.1396 ], "meps_diagonal": [ 4.7801, 4.7795, 2.886 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "hexagonal", "n_elements": 2, "structure_sha256": "d36362875def95a48ecfd04c76a988f16deb7942fdb7cb2aa14780f2925191cf", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-114952.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 46, "tier": "gap_only", "jid": "JVASP-138749", "formula": "NaCuTe", "properties": { "gap_mbj": 1.488, "gap_opt": 0.71, "formation_ev_atom": -0.51197, "hull_ev_atom": 0.0, "slme_percent": 32.47, "eps_diagonal": [ 10.5416, 10.5416, 9.134 ], "meps_diagonal": [ 7.5101, 7.5101, 6.9631 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "71c4d8884b988836ec44b7266f3bbe3e18986992b58335eff04eac98412433a8", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-138749.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 47, "tier": "gap_only", "jid": "JVASP-18961", "formula": "Dy2S3", "properties": { "gap_mbj": 1.513, "gap_opt": 0.632, "formation_ev_atom": -2.25693, "hull_ev_atom": 1.3604, "slme_percent": 32.2, "eps_diagonal": [ 8.5283, 8.9127, 8.5768 ], "meps_diagonal": [ 6.6076, 6.865, 6.7124 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "orthorhombic", "n_elements": 2, "structure_sha256": "240a0ab6f17740c235e83d4512ea8d28e146b7d07dd6a0f1f27d51a5ad11cfcb", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-18961.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 48, "tier": "gap_only", "jid": "JVASP-35621", "formula": "Tl3VSe4", "properties": { "gap_mbj": 1.487, "gap_opt": 1.532, "formation_ev_atom": -0.57022, "hull_ev_atom": 1.093, "slme_percent": 32.47, "eps_diagonal": [ 10.6178, 10.6178, 10.6178 ], "meps_diagonal": [ 9.8526, 9.8528, 9.8526 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "4cb9919faf1b5f8727de6ee002c5df7cd0c3a6a9d121173d6e86c7e3a5648e7c", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-35621.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 49, "tier": "gap_only", "jid": "JVASP-36193", "formula": "BeSe", "properties": { "gap_mbj": 1.513, "gap_opt": 0.974, "formation_ev_atom": -0.35196, "hull_ev_atom": 0.8985, "slme_percent": 32.2, "eps_diagonal": [ 10.9427, 10.9427, 11.9879 ], "meps_diagonal": [ 8.7419, 8.7424, 9.3466 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "hexagonal", "n_elements": 2, "structure_sha256": "7c636b128f4be52aca339067add027177ff6a87100dfad960a7730dcb98cf215", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-36193.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 50, "tier": "gap_only", "jid": "JVASP-53498", "formula": "DyCuSe2", "properties": { "gap_mbj": 1.513, "gap_opt": 1.199, "formation_ev_atom": -1.25423, "hull_ev_atom": 0.6269, "slme_percent": 32.2, "eps_diagonal": [ 10.3953, 10.3953, 9.8458 ], "meps_diagonal": [ 8.1457, 8.1456, 7.9795 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "51a85b2335f1951d4cc47fb186aa6de1691339d2d3c0f6c2e3244e3d1c679777", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-53498.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 51, "tier": "gap_only", "jid": "JVASP-72", "formula": "WS2", "properties": { "gap_mbj": 1.514, "gap_opt": 0.718, "formation_ev_atom": -0.89481, "hull_ev_atom": 3.2207, "slme_percent": 32.18, "eps_diagonal": [ 14.5933, 14.5933, 8.9592 ], "meps_diagonal": [ 13.9546, 13.9638, 8.3459 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "hexagonal", "n_elements": 2, "structure_sha256": "0bed9e0acba35ee8064ae25c593fda3069f2cf0cac6e32ecc162c59561e733f6", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-72.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 52, "tier": "gap_only", "jid": "JVASP-3342", "formula": "Ga2HgTe4", "properties": { "gap_mbj": 1.514, "gap_opt": 0.596, "formation_ev_atom": -0.22848, "hull_ev_atom": 0.1437, "slme_percent": 32.18, "eps_diagonal": [ 14.4115, 14.3228, 13.7032 ], "meps_diagonal": [ 9.0813, 9.072, 9.0223 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "a103c012c2340fe9de3aa010e1f2fdd63844f0551c6286141e7a3d0c6922bfa5", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-3342.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 53, "tier": "gap_only", "jid": "JVASP-8270", "formula": "SnO2", "properties": { "gap_mbj": 1.514, "gap_opt": 0.0, "formation_ev_atom": -1.09796, "hull_ev_atom": 1.1831, "slme_percent": 32.18, "eps_diagonal": [ 3.7121, 3.7121, 10.1922 ], "meps_diagonal": [ 2.9856, 2.9828, 6.8214 ] }, "methods": { "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" }, "chemical_family": "oxide", "crystal_system": "hexagonal", "n_elements": 2, "structure_sha256": "a86861e4ae261dc47e40c71e4853c132fa007aa09b6fbd03baab6283a051b55f", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-8270.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 54, "tier": "gap_only", "jid": "JVASP-37303", "formula": "SnI2", "properties": { "gap_mbj": 1.514, "gap_opt": 1.279, "formation_ev_atom": -0.48255, "hull_ev_atom": 0.0155, "slme_percent": 32.18, "eps_diagonal": [ 8.5547, 8.5547, 7.636 ], "meps_diagonal": [ 6.7689, 6.7694, 6.3107 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "tetragonal", "n_elements": 2, "structure_sha256": "a296184fac8f92055692d5400c58b226264e8c81df067981c729db481a08342a", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-37303.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 55, "tier": "gap_only", "jid": "JVASP-11202", "formula": "K5CuAs2", "properties": { "gap_mbj": 1.515, "gap_opt": 0.383, "formation_ev_atom": -0.44448, "hull_ev_atom": 0.0015, "slme_percent": 32.18, "eps_diagonal": [ 6.1873, 6.1873, 9.7649 ], "meps_diagonal": [ 4.2719, 4.2889, 5.8447 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "hexagonal", "n_elements": 3, "structure_sha256": "f2619126d281510bb911314c350951bcce5a0ed9160d5e72ff8d41dc855a917a", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-11202.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 56, "tier": "gap_only", "jid": "JVASP-25879", "formula": "AgBiP2S6", "properties": { "gap_mbj": 1.515, "gap_opt": 1.109, "formation_ev_atom": -0.31011, "hull_ev_atom": 2.1193, "slme_percent": 32.18, "eps_diagonal": [ 9.6594, 9.1733, 9.2389 ], "meps_diagonal": [ 8.0614, 7.7174, 7.8221 ] }, "methods": { "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" }, "chemical_family": "chalcogenide+pnictide", "crystal_system": "triclinic", "n_elements": 4, "structure_sha256": "db0139bcbf3f64367fd368bbefc42b806f2c6e5e52b1e6dcb64c97cc37a84023", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-25879.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 57, "tier": "gap_only", "jid": "JVASP-62314", "formula": "K5CuAs2", "properties": { "gap_mbj": 1.515, "gap_opt": 0.383, "formation_ev_atom": -0.44451, "hull_ev_atom": 0.0015, "slme_percent": 32.18, "eps_diagonal": [ 6.1868, 6.1868, 9.7644 ], "meps_diagonal": [ 4.2717, 4.2889, 5.845 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "hexagonal", "n_elements": 3, "structure_sha256": "2851b6239ea0199966f4857d6c1003c227d2e61c3cdef7b216ba8899e47769a7", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-62314.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 58, "tier": "gap_only", "jid": "JVASP-11445", "formula": "PrCuS2", "properties": { "gap_mbj": 1.516, "gap_opt": 1.127, "formation_ev_atom": -1.50561, "hull_ev_atom": 0.8875, "slme_percent": 32.16, "eps_diagonal": [ 10.1644, 9.2615, 10.0414 ], "meps_diagonal": [ 8.2931, 7.796, 8.2255 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "monoclinic", "n_elements": 3, "structure_sha256": "c261b2309fcbb3c6f972096edeaf1219aff0f5efb95c64cb258c913a4f7f907e", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-11445.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 59, "tier": "gap_only", "jid": "JVASP-139135", "formula": "NaAlF2", "properties": { "gap_mbj": 1.516, "gap_opt": 0.47, "formation_ev_atom": -2.27324, "hull_ev_atom": 0.0122, "slme_percent": 32.16, "eps_diagonal": [ 6.8624, 6.8624, 3.4189 ], "meps_diagonal": [ 4.8249, 4.8249, 2.5793 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "0e2595be0ef691562e4891de8ba4bb30b1065a95f9d8845bf443544e61e003f2", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-139135.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 60, "tier": "gap_only", "jid": "JVASP-1609", "formula": "NaRhO2", "properties": { "gap_mbj": 1.483, "gap_opt": 1.317, "formation_ev_atom": -1.33331, "hull_ev_atom": 1.4156, "slme_percent": 32.54, "eps_diagonal": [ 8.1064, 8.2508, 5.6864 ], "meps_diagonal": [ 7.5336, 7.6941, 4.8443 ] }, "methods": { "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" }, "chemical_family": "oxide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "1a24fa1f104771bbf376bc60b867d57cc8f0b2eda82dce804680f90ce13ce089", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-1609.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 61, "tier": "gap_only", "jid": "JVASP-36297", "formula": "KAgO", "properties": { "gap_mbj": 1.483, "gap_opt": 0.0, "formation_ev_atom": -0.5238, "hull_ev_atom": 0.1843, "slme_percent": 32.54, "eps_diagonal": [ 9.7242, 9.7242, 9.7242 ], "meps_diagonal": [ 3.0241, 3.0241, 3.024 ] }, "methods": { "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" }, "chemical_family": "oxide", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "188233c9b63017cc1669b01ddfa0b629dbc16a9957820d7e030ccb9274f9bc05", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-36297.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 62, "tier": "gap_only", "jid": "JVASP-90798", "formula": "PbS", "properties": { "gap_mbj": 1.482, "gap_opt": 0.814, "formation_ev_atom": -0.63993, "hull_ev_atom": 0.3971, "slme_percent": 32.54, "eps_diagonal": [ 17.098, 15.8472, 15.8465 ], "meps_diagonal": [ 9.6928, 9.3919, 9.3911 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "cubic", "n_elements": 2, "structure_sha256": "ae5dc8e83d77b2c094c767327f22c172f38b870a906e482583d3d231f8b81587", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-90798.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 63, "tier": "gap_only", "jid": "JVASP-134847", "formula": "RbZrF4", "properties": { "gap_mbj": 1.518, "gap_opt": 0.0, "formation_ev_atom": -3.28286, "hull_ev_atom": 0.1141, "slme_percent": 32.15, "eps_diagonal": [ 1.9791, 1.9791, 2.0314 ], "meps_diagonal": [ 1.8581, 1.8581, 1.9326 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "5f5d732f5d5b9c569059f241bb2393ce3e6c436dca4f253741167e5de4b3a3fe", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-134847.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 64, "tier": "gap_only", "jid": "JVASP-138833", "formula": "LiRhF4", "properties": { "gap_mbj": 1.518, "gap_opt": 0.953, "formation_ev_atom": -2.16818, "hull_ev_atom": 0.1926, "slme_percent": 32.15, "eps_diagonal": [ 3.3173, 3.804, 3.9909 ], "meps_diagonal": [ 2.5445, 3.0972, 3.0601 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "orthorhombic", "n_elements": 3, "structure_sha256": "28f6dd761f439381e7c426382ba8bc4aeb49449ad55815e2e9cb15d57641c13e", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-138833.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 65, "tier": "gap_only", "jid": "JVASP-138836", "formula": "LiRhF4", "properties": { "gap_mbj": 1.518, "gap_opt": 0.953, "formation_ev_atom": -2.16824, "hull_ev_atom": 0.1926, "slme_percent": 32.15, "eps_diagonal": [ 3.9909, 3.5523, 3.5692 ], "meps_diagonal": [ 3.0601, 2.809, 2.8328 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "monoclinic", "n_elements": 3, "structure_sha256": "03208f43466299f27931d6d7cbd15975ec4557530bffdebef567c0f4ea41e9cb", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-138836.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 66, "tier": "gap_only", "jid": "JVASP-26749", "formula": "LiAsS2", "properties": { "gap_mbj": 1.519, "gap_opt": 0.926, "formation_ev_atom": -0.70934, "hull_ev_atom": 1.5219, "slme_percent": 32.15, "eps_diagonal": [ 11.575, 12.4989, 10.6766 ], "meps_diagonal": [ 9.6372, 10.0093, 9.1424 ] }, "methods": { "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" }, "chemical_family": "chalcogenide+pnictide", "crystal_system": "monoclinic", "n_elements": 3, "structure_sha256": "82f082adaae2b8f9738ce36435b23f9070849880d06f3e813f77f95db665ee08", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-26749.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 67, "tier": "gap_only", "jid": "JVASP-30358", "formula": "TiV2CrO10", "properties": { "gap_mbj": 1.481, "gap_opt": 1.26, "formation_ev_atom": -2.32368, "hull_ev_atom": 3.492, "slme_percent": 32.57, "eps_diagonal": [ 7.7997, 7.7997, 6.2068 ], "meps_diagonal": [ 6.4229, 6.423, 4.2582 ] }, "methods": { "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" }, "chemical_family": "oxide", "crystal_system": "tetragonal", "n_elements": 4, "structure_sha256": "6fe470d9fb7de51bd64cbdc3e7c65fe3bbe4bd82f6912765c75eab8244f6a256", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-30358.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 68, "tier": "gap_only", "jid": "JVASP-101184", "formula": "InGaP2", "properties": { "gap_mbj": 1.481, "gap_opt": 0.423, "formation_ev_atom": -0.29159, "hull_ev_atom": 1.1802, "slme_percent": 32.57, "eps_diagonal": [ 13.0027, 12.9708, 13.5144 ], "meps_diagonal": [ 8.526, 8.5225, 8.6855 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "39c8af57f8c499ef4dbcf7bfdc72644a8297205168d33c2abbfe1ae9ceb01996", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-101184.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 69, "tier": "gap_only", "jid": "JVASP-13365", "formula": "CaPr2Te4", "properties": { "gap_mbj": 1.48, "gap_opt": 1.166, "formation_ev_atom": -1.57231, "hull_ev_atom": 0.8508, "slme_percent": 32.57, "eps_diagonal": [ 12.1231, 12.2259, 12.0204 ], "meps_diagonal": [ 10.5254, 10.6042, 10.4452 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "56b75c2e86509a13bd6da14a2d03c826f4022ae0c2ab0aed9a9b0576b6fa0409", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-13365.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 70, "tier": "gap_only", "jid": "JVASP-44085", "formula": "In3NO3", "properties": { "gap_mbj": 1.48, "gap_opt": 0.225, "formation_ev_atom": -1.19241, "hull_ev_atom": 1.6081, "slme_percent": 32.57, "eps_diagonal": [ 6.0146, 6.0146, 6.0146 ], "meps_diagonal": [ 4.0041, 4.0042, 4.0044 ] }, "methods": { "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" }, "chemical_family": "oxide+pnictide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "e72ddfdc18dd5ebccd78f31006df4c7f25e5bbf2d317fe758842034629fa93e4", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-44085.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 71, "tier": "gap_only", "jid": "JVASP-12896", "formula": "PtI2", "properties": { "gap_mbj": 1.479, "gap_opt": 1.125, "formation_ev_atom": -0.12702, "hull_ev_atom": 0.5444, "slme_percent": 32.6, "eps_diagonal": [ 13.9006, 10.9481, 12.8661 ], "meps_diagonal": [ 10.7976, 8.7703, 10.1732 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "monoclinic", "n_elements": 2, "structure_sha256": "56c09a391e5b510ba2cd5a9daea0a78f47ad6d3ff3f36dab2d2c088b8b2b718e", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-12896.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 72, "tier": "gap_only", "jid": "JVASP-79490", "formula": "PbSe", "properties": { "gap_mbj": 1.479, "gap_opt": 0.943, "formation_ev_atom": -0.54594, "hull_ev_atom": 0.2727, "slme_percent": 32.6, "eps_diagonal": [ 19.6759, 14.1502, 21.0081 ], "meps_diagonal": [ 13.4113, 9.9307, 14.2739 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "orthorhombic", "n_elements": 2, "structure_sha256": "34e54bbb58d28c46664ef5e21b9b84a852e661af63ee015e1cb17cf3564c88e5", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-79490.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 73, "tier": "gap_only", "jid": "JVASP-1681", "formula": "SrHfN2", "properties": { "gap_mbj": 1.478, "gap_opt": 0.362, "formation_ev_atom": -1.61983, "hull_ev_atom": 3.3959, "slme_percent": 32.6, "eps_diagonal": [ 10.8162, 10.8456, 10.2686 ], "meps_diagonal": [ 7.0274, 7.0506, 6.5924 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "0abf227c35f28086d25fc1b76f991e8407b3f2ade52db840ba4fdd39d8ac93fe", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-1681.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 74, "tier": "gap_only", "jid": "JVASP-8302", "formula": "SbF5", "properties": { "gap_mbj": 1.478, "gap_opt": 0.568, "formation_ev_atom": -1.92193, "hull_ev_atom": 0.0563, "slme_percent": 32.6, "eps_diagonal": [ 5.6466, 3.6208, 3.755 ], "meps_diagonal": [ 3.2783, 2.6049, 2.6352 ] }, "methods": { "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" }, "chemical_family": "halide+pnictide", "crystal_system": "orthorhombic", "n_elements": 2, "structure_sha256": "a66f1f6668bc48756b379a707c9a70b436e7baffefbfbb7d6cc965e8d0cc2d06", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-8302.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 75, "tier": "gap_only", "jid": "JVASP-30120", "formula": "MoO3", "properties": { "gap_mbj": 1.522, "gap_opt": 1.151, "formation_ev_atom": -2.03367, "hull_ev_atom": 2.7905, "slme_percent": 32.12, "eps_diagonal": [ 8.0661, 7.4076, 5.8024 ], "meps_diagonal": [ 6.7214, 6.1459, 4.837 ] }, "methods": { "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" }, "chemical_family": "oxide", "crystal_system": "monoclinic", "n_elements": 2, "structure_sha256": "d5050507d5c1cf298f65e9b1eb56f809b02ecee5737172626bdedace074e4bf7", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-30120.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 76, "tier": "gap_only", "jid": "JVASP-107098", "formula": "Tm2TeO2", "properties": { "gap_mbj": 1.478, "gap_opt": 0.459, "formation_ev_atom": -3.10903, "hull_ev_atom": 1.1736, "slme_percent": 32.6, "eps_diagonal": [ 6.8812, 6.8812, 7.4422 ], "meps_diagonal": [ 5.5735, 5.5589, 5.805 ] }, "methods": { "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" }, "chemical_family": "oxide+chalcogenide", "crystal_system": "hexagonal", "n_elements": 3, "structure_sha256": "e51cf1d3eed6ada9c4c463840264c0446abf04e36f678af9302a8ec8e88453d5", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-107098.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 77, "tier": "gap_only", "jid": "JVASP-137746", "formula": "LiVF4", "properties": { "gap_mbj": 1.478, "gap_opt": 0.171, "formation_ev_atom": -3.07355, "hull_ev_atom": 0.3123, "slme_percent": 32.6, "eps_diagonal": [ 1.346, 2.9196, 0.8611 ], "meps_diagonal": [ 2.4312, 2.4679, 2.4174 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "monoclinic", "n_elements": 3, "structure_sha256": "55afbe98bfdb3d0de67e56f24829907a038eb6d1265e49dae5cf420045bcc279", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-137746.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 78, "tier": "gap_only", "jid": "JVASP-139341", "formula": "LiMgP", "properties": { "gap_mbj": 1.522, "gap_opt": 0.83, "formation_ev_atom": -0.33707, "hull_ev_atom": 0.7217, "slme_percent": 32.12, "eps_diagonal": [ 7.223, 7.223, 4.5576 ], "meps_diagonal": [ 5.5995, 5.5981, 3.9659 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "hexagonal", "n_elements": 3, "structure_sha256": "a4096343e15e448a8d221c8febeeeeb6f4ccfeee33a6e3989b348cb35867e4fa", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-139341.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 79, "tier": "gap_only", "jid": "JVASP-12428", "formula": "In2S3", "properties": { "gap_mbj": 1.476, "gap_opt": 0.264, "formation_ev_atom": -0.60199, "hull_ev_atom": 0.882, "slme_percent": 32.65, "eps_diagonal": [ 10.4397, 10.5065, 10.1203 ], "meps_diagonal": [ 6.3386, 6.3668, 6.2292 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "trigonal", "n_elements": 2, "structure_sha256": "674ddd9692246ec558dcbf23d5744077be86ef3a135f3d69e7d8c1f4a56c61e7", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-12428.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 80, "tier": "gap_only", "jid": "JVASP-116453", "formula": "CaAuF", "properties": { "gap_mbj": 1.476, "gap_opt": 1.23, "formation_ev_atom": -1.36888, "hull_ev_atom": 0.0, "slme_percent": 32.65, "eps_diagonal": [ 5.9982, 5.9982, 15.0503 ], "meps_diagonal": [ 4.9591, 4.9551, 11.2925 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "hexagonal", "n_elements": 3, "structure_sha256": "a59bfe7d414dc84153ace4e2066d58b3cae193d73a75d2e65c2771689daaf20a", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-116453.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 81, "tier": "gap_only", "jid": "JVASP-12742", "formula": "AuClO", "properties": { "gap_mbj": 1.475, "gap_opt": 1.099, "formation_ev_atom": -0.2314, "hull_ev_atom": 0.7916, "slme_percent": 32.65, "eps_diagonal": [ 7.1359, 8.2156, 6.9783 ], "meps_diagonal": [ 5.6161, 6.2521, 5.5233 ] }, "methods": { "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" }, "chemical_family": "oxide+halide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "d5c85189fe9ce6a7fb4d6bb061fbdee54fef49de99eda9a4cb2a1a6bd56e09ac", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-12742.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 82, "tier": "gap_only", "jid": "JVASP-12780", "formula": "Cd2As3I", "properties": { "gap_mbj": 1.525, "gap_opt": 0.869, "formation_ev_atom": -0.20843, "hull_ev_atom": 0.7872, "slme_percent": 32.1, "eps_diagonal": [ 12.7653, 12.8516, 14.3279 ], "meps_diagonal": [ 8.7251, 8.7372, 9.1603 ] }, "methods": { "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" }, "chemical_family": "halide+pnictide", "crystal_system": "monoclinic", "n_elements": 3, "structure_sha256": "2b0f1c2231e95614e0f16e84cbb6b2b83aac49500b7d6d3d45ba07007b0d0838", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-12780.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 83, "tier": "gap_only", "jid": "JVASP-16884", "formula": "SnO2", "properties": { "gap_mbj": 1.525, "gap_opt": 0.07, "formation_ev_atom": -1.55266, "hull_ev_atom": 1.0315, "slme_percent": 32.1, "eps_diagonal": [ 5.8154, 5.8154, 5.8154 ], "meps_diagonal": [ 4.1212, 4.1213, 4.1212 ] }, "methods": { "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" }, "chemical_family": "oxide", "crystal_system": "cubic", "n_elements": 2, "structure_sha256": "91e43a1cbc6f73f7f7acb713d50288a36c043270769f0d9d4c25819db86a1ee3", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-16884.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 84, "tier": "gap_only", "jid": "JVASP-30604", "formula": "SbF5", "properties": { "gap_mbj": 1.475, "gap_opt": 0.568, "formation_ev_atom": -1.92193, "hull_ev_atom": 0.0563, "slme_percent": 32.65, "eps_diagonal": [ 5.6327, 3.6062, 3.7402 ], "meps_diagonal": [ 3.264, 2.591, 2.6214 ] }, "methods": { "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" }, "chemical_family": "halide+pnictide", "crystal_system": "orthorhombic", "n_elements": 2, "structure_sha256": "2dc3576404bd6b7ef01af9fb6c4679d16e3c10c924a55cfe26e7aa02f4bf09eb", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-30604.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 85, "tier": "gap_only", "jid": "JVASP-54956", "formula": "CuCl", "properties": { "gap_mbj": 1.525, "gap_opt": 0.58, "formation_ev_atom": -0.30901, "hull_ev_atom": 0.0683, "slme_percent": 32.1, "eps_diagonal": [ 6.6448, 6.6448, 6.6448 ], "meps_diagonal": [ 5.0315, 5.0315, 5.0315 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 2, "structure_sha256": "a5e2a9f9796e4c192c388927c97c8ff4ffbef17bee10b02947a1bf77b785fb97", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-54956.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 86, "tier": "gap_only", "jid": "JVASP-100366", "formula": "NaYZrS4", "properties": { "gap_mbj": 1.525, "gap_opt": 1.108, "formation_ev_atom": -1.83871, "hull_ev_atom": 2.0351, "slme_percent": 32.1, "eps_diagonal": [ 7.985, 7.8489, 6.6235 ], "meps_diagonal": [ 6.9091, 6.6505, 6.0143 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "monoclinic", "n_elements": 4, "structure_sha256": "1ef0dec4faffa6f4b264c50cd1554c1d7d9ec13aa8d6867d694f9a5cc0fe5c26", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-100366.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 87, "tier": "gap_only", "jid": "JVASP-1109", "formula": "SnS", "properties": { "gap_mbj": 1.474, "gap_opt": 1.018, "formation_ev_atom": -0.5596, "hull_ev_atom": 0.4932, "slme_percent": 32.68, "eps_diagonal": [ 15.1715, 13.9112, 13.6939 ], "meps_diagonal": [ 10.521, 9.5786, 9.4609 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "orthorhombic", "n_elements": 2, "structure_sha256": "f10932e1c3e2fac0c8dd27e8970ef64b3983a180b23bcf48868540f93a323a68", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-1109.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 88, "tier": "gap_only", "jid": "JVASP-56337", "formula": "K2P3", "properties": { "gap_mbj": 1.474, "gap_opt": 1.054, "formation_ev_atom": -0.52371, "hull_ev_atom": 1.4229, "slme_percent": 32.68, "eps_diagonal": [ 8.4808, 9.3388, 5.3467 ], "meps_diagonal": [ 6.7107, 6.9736, 4.231 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "orthorhombic", "n_elements": 2, "structure_sha256": "a3579a73caea6659d7cf5088f4765dd1c7477c51dd489e155af3b8ff56d6e253", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-56337.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 89, "tier": "gap_only", "jid": "JVASP-11137", "formula": "TiP2S6", "properties": { "gap_mbj": 1.473, "gap_opt": 1.336, "formation_ev_atom": -0.61025, "hull_ev_atom": 2.7126, "slme_percent": 32.68, "eps_diagonal": [ 7.6987, 7.4338, 8.9608 ], "meps_diagonal": [ 7.7531, 7.4676, 9.0141 ] }, "methods": { "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" }, "chemical_family": "chalcogenide+pnictide", "crystal_system": "orthorhombic", "n_elements": 3, "structure_sha256": "1b07ac607159e416b5d138cd0726152a5110aaf3e16ecfc31bedde5fe6f59b12", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-11137.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 90, "tier": "gap_only", "jid": "JVASP-11696", "formula": "K3CrO8", "properties": { "gap_mbj": 1.527, "gap_opt": 1.582, "formation_ev_atom": -1.32261, "hull_ev_atom": 2.0546, "slme_percent": 32.04, "eps_diagonal": [ 3.914, 3.9291, 3.9264 ], "meps_diagonal": [ 3.3103, 3.3159, 3.3231 ] }, "methods": { "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" }, "chemical_family": "oxide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "5ac06ed3f394247ef305859937ddd8036c3adcbb63d3520f08b722826abb4a3d", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-11696.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 91, "tier": "gap_only", "jid": "JVASP-37113", "formula": "RbSnS2", "properties": { "gap_mbj": 1.527, "gap_opt": 0.0, "formation_ev_atom": -0.81879, "hull_ev_atom": 0.6135, "slme_percent": 32.04, "eps_diagonal": [ 7.7719, 7.7719, 7.2044 ], "meps_diagonal": [ 6.3237, 6.3312, 5.8114 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "8a9080ce1fff44efeab6baa058ecdbbc06204717fb79f8b2988deacdf14f5cdf", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-37113.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 92, "tier": "gap_only", "jid": "JVASP-110356", "formula": "K2AgBiI6", "properties": { "gap_mbj": 1.473, "gap_opt": 0.758, "formation_ev_atom": -0.77079, "hull_ev_atom": 0.0, "slme_percent": 32.68, "eps_diagonal": [ 7.347, 7.347, 7.347 ], "meps_diagonal": [ 5.0825, 5.0819, 5.086 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "dd0a9207ecbc1d7eaea39a5f3964e19204a3d07c28088d991643abd88400960f", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-110356.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 93, "tier": "gap_only", "jid": "JVASP-138309", "formula": "AgH", "properties": { "gap_mbj": 1.473, "gap_opt": 0.868, "formation_ev_atom": 0.24047, "hull_ev_atom": 0.8859, "slme_percent": 32.68, "eps_diagonal": [ 10.3817, 10.3836, 10.3827 ], "meps_diagonal": [ 7.6931, 7.701, 7.6927 ] }, "methods": { "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" }, "chemical_family": "other", "crystal_system": "cubic", "n_elements": 2, "structure_sha256": "ebd91c76cd5b2cc229a12d4c77be7e462d5d75f851c16c92504842ab7bce4ce1", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-138309.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 94, "tier": "gap_only", "jid": "JVASP-7994", "formula": "HgO2", "properties": { "gap_mbj": 1.472, "gap_opt": 0.14, "formation_ev_atom": 0.089, "hull_ev_atom": 1.0967, "slme_percent": 32.7, "eps_diagonal": [ 6.535, 7.8541, 6.7735 ], "meps_diagonal": [ 3.6848, 3.864, 3.5429 ] }, "methods": { "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" }, "chemical_family": "oxide", "crystal_system": "monoclinic", "n_elements": 2, "structure_sha256": "500e84a141138cf4d615ccfd8fa44e130a0c188ec492a84047eff986c4ec87e5", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-7994.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 95, "tier": "gap_only", "jid": "JVASP-9644", "formula": "BiO2", "properties": { "gap_mbj": 1.528, "gap_opt": 0.836, "formation_ev_atom": -0.88871, "hull_ev_atom": 1.396, "slme_percent": 32.04, "eps_diagonal": [ 6.1309, 6.0429, 5.9544 ], "meps_diagonal": [ 4.2092, 5.0939, 4.0596 ] }, "methods": { "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" }, "chemical_family": "oxide", "crystal_system": "orthorhombic", "n_elements": 2, "structure_sha256": "26ff46fa6a05482c6eec6c1c017e53a18337e8af79b7e43f1d458f5ac81412c5", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-9644.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 96, "tier": "gap_only", "jid": "JVASP-107624", "formula": "Rb2ScAuI6", "properties": { "gap_mbj": 1.528, "gap_opt": 1.034, "formation_ev_atom": -1.08843, "hull_ev_atom": 0.0, "slme_percent": 32.04, "eps_diagonal": [ 6.327, 6.327, 6.327 ], "meps_diagonal": [ 5.0178, 5.0151, 5.0317 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "5b8dafe26e8cd23a72dc1a1365ebc0cc0e858d4f51720c16e218d57b101e4bd9", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-107624.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 97, "tier": "gap_only", "jid": "JVASP-115141", "formula": "InI", "properties": { "gap_mbj": 1.472, "gap_opt": 1.545, "formation_ev_atom": -0.53114, "hull_ev_atom": 0.0106, "slme_percent": 32.7, "eps_diagonal": [ 8.1218, 8.1218, 8.2172 ], "meps_diagonal": [ 6.9406, 6.9406, 7.0071 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 2, "structure_sha256": "1b035b930cf3f0c00dc6af900a05411ceb866c18219530b27fb96012a8c9f973", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-115141.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 98, "tier": "gap_only", "jid": "JVASP-149765", "formula": "BaAg2SnS4", "properties": { "gap_mbj": 1.472, "gap_opt": 0.422, "formation_ev_atom": -0.8509, "hull_ev_atom": 0.9425, "slme_percent": 32.7, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 4.7941, 4.7874, 4.445 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "orthorhombic", "n_elements": 4, "structure_sha256": "30e3019564dcad7d767a8fbcb5bab047aa18dc2dc5e275fe0afe867d7010f73a", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-149765.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 99, "tier": "gap_only", "jid": "JVASP-10032", "formula": "ZnSb2O4", "properties": { "gap_mbj": 1.471, "gap_opt": 0.939, "formation_ev_atom": -1.21953, "hull_ev_atom": 1.6647, "slme_percent": 32.7, "eps_diagonal": [ 8.0685, 8.24, 8.1604 ], "meps_diagonal": [ 6.0568, 6.3746, 6.0088 ] }, "methods": { "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" }, "chemical_family": "oxide+pnictide", "crystal_system": "orthorhombic", "n_elements": 3, "structure_sha256": "ea9990fb2b6d44837838927f84ab4f939e0489effb6b23294eef9da46d0c5138", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-10032.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 100, "tier": "gap_only", "jid": "JVASP-28413", "formula": "MoS2", "properties": { "gap_mbj": 1.471, "gap_opt": 1.207, "formation_ev_atom": -0.92268, "hull_ev_atom": 2.5876, "slme_percent": 32.7, "eps_diagonal": [ 9.9239, 9.9239, 5.7103 ], "meps_diagonal": [ 9.3063, 9.3012, 5.2983 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "trigonal", "n_elements": 2, "structure_sha256": "5b6acc7d32e4245d44aa89d55310478b3356bf2b4abc7d25c5433fad4721951c", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-28413.html", "selection_reason": "TB-mBJ gap in configured window; ordered by distance to configured midpoint target, not an efficiency prediction", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." } ], "stability": [ { "rank": 1, "tier": "stability", "jid": "JVASP-5578", "formula": "NdI2", "properties": { "gap_mbj": 1.493, "gap_opt": 0.0, "formation_ev_atom": -1.35451, "hull_ev_atom": 0.0, "slme_percent": 32.41, "eps_diagonal": [ 9.6438, 9.6083, 6.5827 ], "meps_diagonal": [ 8.5815, 8.5554, 6.3791 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "tetragonal", "n_elements": 2, "structure_sha256": "f6221eee3343ed5f051b7022f89c047cb7d13e0133ebcf75055c71fe42d94c13", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-5578.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 2, "tier": "stability", "jid": "JVASP-138749", "formula": "NaCuTe", "properties": { "gap_mbj": 1.488, "gap_opt": 0.71, "formation_ev_atom": -0.51197, "hull_ev_atom": 0.0, "slme_percent": 32.47, "eps_diagonal": [ 10.5416, 10.5416, 9.134 ], "meps_diagonal": [ 7.5101, 7.5101, 6.9631 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "71c4d8884b988836ec44b7266f3bbe3e18986992b58335eff04eac98412433a8", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-138749.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 3, "tier": "stability", "jid": "JVASP-116453", "formula": "CaAuF", "properties": { "gap_mbj": 1.476, "gap_opt": 1.23, "formation_ev_atom": -1.36888, "hull_ev_atom": 0.0, "slme_percent": 32.65, "eps_diagonal": [ 5.9982, 5.9982, 15.0503 ], "meps_diagonal": [ 4.9591, 4.9551, 11.2925 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "hexagonal", "n_elements": 3, "structure_sha256": "a59bfe7d414dc84153ace4e2066d58b3cae193d73a75d2e65c2771689daaf20a", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-116453.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 4, "tier": "stability", "jid": "JVASP-110356", "formula": "K2AgBiI6", "properties": { "gap_mbj": 1.473, "gap_opt": 0.758, "formation_ev_atom": -0.77079, "hull_ev_atom": 0.0, "slme_percent": 32.68, "eps_diagonal": [ 7.347, 7.347, 7.347 ], "meps_diagonal": [ 5.0825, 5.0819, 5.086 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "dd0a9207ecbc1d7eaea39a5f3964e19204a3d07c28088d991643abd88400960f", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-110356.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 5, "tier": "stability", "jid": "JVASP-107624", "formula": "Rb2ScAuI6", "properties": { "gap_mbj": 1.528, "gap_opt": 1.034, "formation_ev_atom": -1.08843, "hull_ev_atom": 0.0, "slme_percent": 32.04, "eps_diagonal": [ 6.327, 6.327, 6.327 ], "meps_diagonal": [ 5.0178, 5.0151, 5.0317 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "5b8dafe26e8cd23a72dc1a1365ebc0cc0e858d4f51720c16e218d57b101e4bd9", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-107624.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 6, "tier": "stability", "jid": "JVASP-65633", "formula": "Ba2BiCl", "properties": { "gap_mbj": 1.471, "gap_opt": 0.992, "formation_ev_atom": -1.56595, "hull_ev_atom": 0.0, "slme_percent": 32.7, "eps_diagonal": [ 8.9968, 8.9968, 8.9968 ], "meps_diagonal": [ 7.4114, 7.4116, 7.4111 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "cae8978e3a9056268f9f675c7e48d366b3302685718ec917fd2e97cae805bf17", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-65633.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 7, "tier": "stability", "jid": "JVASP-3273", "formula": "K3As", "properties": { "gap_mbj": 1.534, "gap_opt": 0.214, "formation_ev_atom": -0.43675, "hull_ev_atom": 0.0, "slme_percent": 31.95, "eps_diagonal": [ 8.2169, 8.2169, 11.136 ], "meps_diagonal": [ 4.4874, 4.4874, 4.7988 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "hexagonal", "n_elements": 2, "structure_sha256": "ea2d75145e65c2905fdc13b96d7f4e060f0d2cf5e250d7c301501f098a01e728", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-3273.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 8, "tier": "stability", "jid": "JVASP-107136", "formula": "Na2HgPdF6", "properties": { "gap_mbj": 1.466, "gap_opt": 0.0, "formation_ev_atom": -1.76201, "hull_ev_atom": 0.0, "slme_percent": 32.78, "eps_diagonal": [ 0.9979, 0.9979, 0.9979 ], "meps_diagonal": [ 2.1236, 2.1237, 2.1231 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "aa0f10d2682b870b2de26f2b4d600f3148a436798c6b6eaf77b4dc9042b8f4f9", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-107136.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 9, "tier": "stability", "jid": "JVASP-121589", "formula": "Rb4InSbCl12", "properties": { "gap_mbj": 1.536, "gap_opt": 0.688, "formation_ev_atom": -1.47669, "hull_ev_atom": 0.0, "slme_percent": 31.92, "eps_diagonal": [ 3.845, 3.845, 3.9554 ], "meps_diagonal": [ 3.0653, 3.0654, 3.1618 ] }, "methods": { "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" }, "chemical_family": "halide+pnictide", "crystal_system": "tetragonal", "n_elements": 4, "structure_sha256": "b0fa3142dc6e8e5ed71a9adf73b9e1afad40c5cb2550a9e831a0bfd4091de4dd", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-121589.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 10, "tier": "stability", "jid": "JVASP-1948", "formula": "CuBr", "properties": { "gap_mbj": 1.546, "gap_opt": 0.632, "formation_ev_atom": -0.27283, "hull_ev_atom": 0.0, "slme_percent": 31.73, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 2.8456, 2.8457, 2.8451 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 2, "structure_sha256": "939f45101056a1a416de6dfd9af3ffd12cfa025c08a7605bf29a19cf7ec09b03", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-1948.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 11, "tier": "stability", "jid": "JVASP-149919", "formula": "K2AgBi", "properties": { "gap_mbj": 1.451, "gap_opt": 0.884, "formation_ev_atom": -0.4094, "hull_ev_atom": 0.0, "slme_percent": 32.99, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 9.5557, 5.7158, 8.2875 ] }, "methods": { "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" }, "chemical_family": "other", "crystal_system": "orthorhombic", "n_elements": 3, "structure_sha256": "fa4d08fb60c2a4218416cdf01c1f2b62fa1c4ffb19943bec71f94efb9b344b94", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-149919.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 12, "tier": "stability", "jid": "JVASP-108019", "formula": "InAg3F6", "properties": { "gap_mbj": 1.55, "gap_opt": 0.0, "formation_ev_atom": -1.52689, "hull_ev_atom": 0.0, "slme_percent": 31.66, "eps_diagonal": [ 1.4201, 1.4201, 1.4201 ], "meps_diagonal": [ 2.1797, 2.1797, 2.1795 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "705a263ef9232b780dfc2fe336a8c34d2ff456659ac68b8ee70fe8db946ec2e1", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-108019.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 13, "tier": "stability", "jid": "JVASP-31179", "formula": "Na2HF4", "properties": { "gap_mbj": 1.448, "gap_opt": 1.276, "formation_ev_atom": -2.1247, "hull_ev_atom": 0.0, "slme_percent": 33.04, "eps_diagonal": [ 1.8486, 3.9634, 2.3543 ], "meps_diagonal": [ 1.5113, 2.092, 1.6998 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "monoclinic", "n_elements": 3, "structure_sha256": "f6e695e6a6e2c9855c6c5948e411d70a9da6e83ea66d7c690bad1b68b9d6218e", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-31179.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 14, "tier": "stability", "jid": "JVASP-185703", "formula": "Zn2S", "properties": { "gap_mbj": 1.442, "gap_opt": 0.992, "formation_ev_atom": -0.3553, "hull_ev_atom": 0.0, "slme_percent": 33.09, "eps_diagonal": [ 7.851, 7.7608, 12.2521 ], "meps_diagonal": [ 7.0839, 7.143, 8.7551 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "triclinic", "n_elements": 2, "structure_sha256": "ed8383affbb32098e2b6d951311d381b3d9fa5cb1e04042c91fad6a8880ab665", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-185703.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 15, "tier": "stability", "jid": "JVASP-150048", "formula": "AgSnF6", "properties": { "gap_mbj": 1.426, "gap_opt": 0.385, "formation_ev_atom": -2.0209, "hull_ev_atom": 0.0, "slme_percent": 33.34, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 2.0437, 2.3233, 2.4189 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "triclinic", "n_elements": 3, "structure_sha256": "ed70e4cb0a72dae8e44eb44d20922cac50a6c4277c6fd5d82abb26f3354a64e3", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-150048.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 16, "tier": "stability", "jid": "JVASP-2547", "formula": "Na2AgSb", "properties": { "gap_mbj": 1.425, "gap_opt": 0.756, "formation_ev_atom": -0.39531, "hull_ev_atom": 0.0, "slme_percent": 33.37, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 9.3091, 8.6768, 8.0244 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "orthorhombic", "n_elements": 3, "structure_sha256": "902cc0d58d55dccf93fe03a5a54761f05e7e8f2e3f7f6ff81cf6f95070e63e3e", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-2547.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 17, "tier": "stability", "jid": "JVASP-106637", "formula": "K2NaPdF6", "properties": { "gap_mbj": 1.424, "gap_opt": 0.409, "formation_ev_atom": -2.41898, "hull_ev_atom": 0.0, "slme_percent": 33.37, "eps_diagonal": [ 3.2676, 3.3138, 3.3808 ], "meps_diagonal": [ 2.3622, 2.343, 2.3153 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "tetragonal", "n_elements": 4, "structure_sha256": "a231fc7a14621b1cde2a92b6f3ae7113d955fc0ca7d7ac128d1035b2598715e9", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-106637.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 18, "tier": "stability", "jid": "JVASP-38208", "formula": "Rb3P", "properties": { "gap_mbj": 1.577, "gap_opt": 0.767, "formation_ev_atom": -0.25908, "hull_ev_atom": 0.0, "slme_percent": 31.21, "eps_diagonal": [ 7.4023, 7.4023, 7.4102 ], "meps_diagonal": [ 5.3272, 5.3268, 5.3939 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "cubic", "n_elements": 2, "structure_sha256": "d7ad9c871dec0118d034108695d46a01cafcf51efbf7ad2212ebdcb6bdbbd5c5", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-38208.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 19, "tier": "stability", "jid": "JVASP-10118", "formula": "NaAgF4", "properties": { "gap_mbj": 1.418, "gap_opt": 1.4, "formation_ev_atom": -1.82043, "hull_ev_atom": 0.0, "slme_percent": 33.46, "eps_diagonal": [ 3.475, 3.5494, 3.9664 ], "meps_diagonal": [ 3.0263, 3.1022, 3.5269 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "e45a40351c0255bb24c2dc0237525b138c1525bced8e477a8be91ce54fc91efa", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-10118.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 20, "tier": "stability", "jid": "JVASP-107598", "formula": "K2NaInI6", "properties": { "gap_mbj": 1.586, "gap_opt": 0.561, "formation_ev_atom": -1.01757, "hull_ev_atom": 0.0, "slme_percent": 31.02, "eps_diagonal": [ 4.7468, 4.7468, 4.7468 ], "meps_diagonal": [ 3.5967, 3.595, 3.6015 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "9960a844228c1e4d272de6c1c26928782d96f3b1c0745e3f852f3b218cf989fc", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-107598.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 21, "tier": "stability", "jid": "JVASP-13315", "formula": "AgBiI4", "properties": { "gap_mbj": 1.592, "gap_opt": 1.03, "formation_ev_atom": -0.35933, "hull_ev_atom": 0.0, "slme_percent": 30.9, "eps_diagonal": [ 7.8486, 7.8302, 7.7611 ], "meps_diagonal": [ 6.6619, 6.6551, 6.5705 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "orthorhombic", "n_elements": 3, "structure_sha256": "bd7190cf646b1da4932c1d9485da73fe248a61c11a01cab5be3844b5914d4e12", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-13315.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 22, "tier": "stability", "jid": "JVASP-35908", "formula": "KCdAs", "properties": { "gap_mbj": 1.407, "gap_opt": 0.257, "formation_ev_atom": -0.47727, "hull_ev_atom": 0.0, "slme_percent": 33.61, "eps_diagonal": [ 16.4802, 16.4802, 10.2233 ], "meps_diagonal": [ 7.817, 7.817, 6.9361 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "2177d2297facabf53cdd1d35196a0be899161cea64bb8d5e9088e612df4eb4fb", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-35908.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 23, "tier": "stability", "jid": "JVASP-3216", "formula": "NaZnAs", "properties": { "gap_mbj": 1.406, "gap_opt": 0.458, "formation_ev_atom": -0.44891, "hull_ev_atom": 0.0, "slme_percent": 33.61, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 8.6206, 8.6206, 7.5944 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "6eff794b6064d373c472691b01b85bb799498fbd578b56a1ed5897d9ec271021", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-3216.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 24, "tier": "stability", "jid": "JVASP-8765", "formula": "Rb3Sb", "properties": { "gap_mbj": 1.398, "gap_opt": 0.707, "formation_ev_atom": -0.46058, "hull_ev_atom": 0.0, "slme_percent": 33.71, "eps_diagonal": [ 8.0292, 8.0292, 8.0292 ], "meps_diagonal": [ 5.8447, 5.777, 5.7607 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "cubic", "n_elements": 2, "structure_sha256": "465ff2b9c3c8fd42cff6c2571475a11ef17fb6ca1c3291c86fecc5251e773bd6", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-8765.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 25, "tier": "stability", "jid": "JVASP-22732", "formula": "CsK2Bi", "properties": { "gap_mbj": 1.398, "gap_opt": 0.62, "formation_ev_atom": -0.49205, "hull_ev_atom": 0.0, "slme_percent": 33.71, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 4.6361, 4.6361, 4.6361 ] }, "methods": { "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" }, "chemical_family": "other", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "22642aa2a963fec7aa5e16eaf0ce21679b0d91072a114ca8f7a8249b0c5a867d", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-22732.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 26, "tier": "stability", "jid": "JVASP-106853", "formula": "Ag2HgI4", "properties": { "gap_mbj": 1.602, "gap_opt": 0.9, "formation_ev_atom": -0.2074, "hull_ev_atom": 0.0, "slme_percent": 30.69, "eps_diagonal": [ 6.9753, 6.9511, 6.7873 ], "meps_diagonal": [ 5.0545, 5.0427, 4.9807 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "64bf59999a4f36587f2dd20e91207fda5de8d286a4576ed8dc890e7b7f1e03d4", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-106853.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 27, "tier": "stability", "jid": "JVASP-2703", "formula": "Na3Sb", "properties": { "gap_mbj": 1.395, "gap_opt": 0.51, "formation_ev_atom": -0.49852, "hull_ev_atom": 0.0, "slme_percent": 33.75, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 6.0026, 6.0027, 6.2762 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "hexagonal", "n_elements": 2, "structure_sha256": "d81d5f7cec55d5676b7ddd273643a06afa83dd38a42baee2d14c6e9093b84d96", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-2703.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 28, "tier": "stability", "jid": "JVASP-110076", "formula": "Rb2NaPdF6", "properties": { "gap_mbj": 1.39, "gap_opt": 0.425, "formation_ev_atom": -2.43975, "hull_ev_atom": 0.0, "slme_percent": 33.81, "eps_diagonal": [ 3.3316, 3.3786, 3.4432 ], "meps_diagonal": [ 2.4847, 2.4664, 2.4414 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "tetragonal", "n_elements": 4, "structure_sha256": "bd2dede048982cfef0f13023ef0da54350e2e9c2cbd66c240971ebeb28797eea", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-110076.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 29, "tier": "stability", "jid": "JVASP-895", "formula": "I", "properties": { "gap_mbj": 1.617, "gap_opt": 0.915, "formation_ev_atom": 3e-05, "hull_ev_atom": 0.0, "slme_percent": 30.43, "eps_diagonal": [ 7.4995, 12.6388, 26.8386 ], "meps_diagonal": [ 5.339, 8.332, 16.3981 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "orthorhombic", "n_elements": 1, "structure_sha256": "5a12e0586a148e37c75d12c389a823047f28c1842abe560e9596304e688c1a9d", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-895.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 30, "tier": "stability", "jid": "JVASP-118261", "formula": "NaInF2", "properties": { "gap_mbj": 1.62, "gap_opt": 1.625, "formation_ev_atom": -2.23058, "hull_ev_atom": 0.0, "slme_percent": 30.42, "eps_diagonal": [ 5.3178, 5.3178, 3.8151 ], "meps_diagonal": [ 4.7109, 4.7109, 3.0207 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "f89f640854d28c1d1282bb04ee50a92f7228c32218d221f68066e49790ae99f0", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-118261.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 31, "tier": "stability", "jid": "JVASP-22561", "formula": "Cs2TeI6", "properties": { "gap_mbj": 1.627, "gap_opt": 1.224, "formation_ev_atom": -0.88194, "hull_ev_atom": 0.0, "slme_percent": 30.45, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 6.2561, 6.256, 6.2561 ] }, "methods": { "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" }, "chemical_family": "chalcogenide+halide", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "2c8c025e084ac57912e15a151fcfcd3bca403decf2e54c6d2b4eae610ea6ac59", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-22561.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 32, "tier": "stability", "jid": "JVASP-101264", "formula": "K2SbAu", "properties": { "gap_mbj": 1.627, "gap_opt": 1.05, "formation_ev_atom": -0.59506, "hull_ev_atom": 0.0, "slme_percent": 30.45, "eps_diagonal": [ 8.3946, 9.7928, 10.7955 ], "meps_diagonal": [ 6.3412, 7.4208, 8.2969 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "orthorhombic", "n_elements": 3, "structure_sha256": "5fa1a6f137631166fe6afdf509bab73e3aad0a0310c2ef7d214ece6c84cce6ea", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-101264.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 33, "tier": "stability", "jid": "JVASP-3270", "formula": "K3Sb", "properties": { "gap_mbj": 1.637, "gap_opt": 0.478, "formation_ev_atom": -0.50346, "hull_ev_atom": 0.0, "slme_percent": 30.42, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 7.6621, 7.6629, 3.9768 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "hexagonal", "n_elements": 2, "structure_sha256": "619cab71b5a7e3e9729a970f192b3e410c7b964f76c4bcfc428cdef93973e86c", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-3270.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 34, "tier": "stability", "jid": "JVASP-102790", "formula": "Cd2TeSe", "properties": { "gap_mbj": 1.362, "gap_opt": 0.279, "formation_ev_atom": -0.49745, "hull_ev_atom": 0.0, "slme_percent": 33.93, "eps_diagonal": [ 3.1554, 3.1554, 7.2745 ], "meps_diagonal": [ 6.3398, 6.3398, 6.3333 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "7d222d8b335c602f6b27dac2dc9c11bffc7e1788a7d1319d2d8ae73b6c289bff", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-102790.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 35, "tier": "stability", "jid": "JVASP-35067", "formula": "KMgBi", "properties": { "gap_mbj": 1.36, "gap_opt": 0.555, "formation_ev_atom": -0.55954, "hull_ev_atom": 0.0, "slme_percent": 33.93, "eps_diagonal": [ 12.8507, 12.8507, 10.0722 ], "meps_diagonal": [ 8.2308, 8.2308, 7.3764 ] }, "methods": { "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" }, "chemical_family": "other", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "c9e0ee0022a741b98e126682747b9dba855b5c30a67d3a2699554b426c21d4a0", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-35067.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 36, "tier": "stability", "jid": "JVASP-35895", "formula": "HgSe", "properties": { "gap_mbj": 1.64, "gap_opt": 0.803, "formation_ev_atom": -0.01333, "hull_ev_atom": 0.0, "slme_percent": 30.38, "eps_diagonal": [ 11.5152, 11.5152, 14.3123 ], "meps_diagonal": [ 7.6642, 7.6642, 9.0241 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "trigonal", "n_elements": 2, "structure_sha256": "c81e05d03b429f447e88b249e775ecec7313c9ac7b8c1b13da1175f4badc44ab", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-35895.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 37, "tier": "stability", "jid": "JVASP-99962", "formula": "MgCdS2", "properties": { "gap_mbj": 1.36, "gap_opt": 0.116, "formation_ev_atom": -1.07573, "hull_ev_atom": 0.0, "slme_percent": 33.93, "eps_diagonal": [ 7.7495, 7.7495, 7.5702 ], "meps_diagonal": [ 5.7084, 5.7084, 5.7036 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "f682bd25b4902876222354080da347a722042fa6527e4e46a07146f8473bf0cb", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-99962.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 38, "tier": "stability", "jid": "JVASP-159086", "formula": "Sb2AuXe2F12", "properties": { "gap_mbj": 1.645, "gap_opt": 0.376, "formation_ev_atom": -1.80799, "hull_ev_atom": 0.0, "slme_percent": 30.24, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 2.2774, 2.5508, 2.7316 ] }, "methods": { "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" }, "chemical_family": "halide+pnictide", "crystal_system": "triclinic", "n_elements": 4, "structure_sha256": "438b2fc8fe7ae54bac00980b9a5f33ba870d61ecb34cc3883b6c6ea890be83fe", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-159086.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 39, "tier": "stability", "jid": "JVASP-109475", "formula": "Rb2TlAgF6", "properties": { "gap_mbj": 1.354, "gap_opt": 0.258, "formation_ev_atom": -2.21633, "hull_ev_atom": 0.0, "slme_percent": 33.93, "eps_diagonal": [ 5.0868, 5.0868, 5.0868 ], "meps_diagonal": [ 2.891, 2.891, 2.8926 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "2fb662dede3543dc8db34fcad1d1fcb42e6adae49f5d3a410b60677ca105758f", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-109475.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 40, "tier": "stability", "jid": "JVASP-65769", "formula": "Ba2SbBr", "properties": { "gap_mbj": 1.353, "gap_opt": 0.979, "formation_ev_atom": -1.56827, "hull_ev_atom": 0.0, "slme_percent": 33.93, "eps_diagonal": [ 9.6007, 9.6007, 9.6007 ], "meps_diagonal": [ 8.2411, 8.2423, 8.2419 ] }, "methods": { "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" }, "chemical_family": "halide+pnictide", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "4b7a47f3ad4d1cdbf2022a81d289f97523c01cd99b52535b3acd7455f399a9d4", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-65769.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 41, "tier": "stability", "jid": "JVASP-90847", "formula": "SrZnAsF", "properties": { "gap_mbj": 1.65, "gap_opt": 0.709, "formation_ev_atom": -2.01391, "hull_ev_atom": 0.0, "slme_percent": 30.15, "eps_diagonal": [ 9.678, 9.678, 7.5345 ], "meps_diagonal": [ 7.1499, 7.1498, 6.0388 ] }, "methods": { "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" }, "chemical_family": "halide+pnictide", "crystal_system": "tetragonal", "n_elements": 4, "structure_sha256": "772b770dd889a87975788f185cea06eb5341099da02bf1becfdea07066f1959f", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-90847.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 42, "tier": "stability", "jid": "JVASP-3951", "formula": "Rb2PdBr6", "properties": { "gap_mbj": 1.343, "gap_opt": 0.515, "formation_ev_atom": -1.05862, "hull_ev_atom": 0.0, "slme_percent": 33.97, "eps_diagonal": [ 7.4084, 7.4084, 7.4084 ], "meps_diagonal": [ 6.006, 6.0043, 6.0144 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "ce817fc28128463d24bd5e159c5ca07b66d50f502ac676ffdc09c08cecd08c69", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-3951.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 43, "tier": "stability", "jid": "JVASP-100879", "formula": "K2LiAuF6", "properties": { "gap_mbj": 1.657, "gap_opt": 0.404, "formation_ev_atom": -2.286, "hull_ev_atom": 0.0, "slme_percent": 30.02, "eps_diagonal": [ 3.1076, 3.1076, 3.1076 ], "meps_diagonal": [ 2.5376, 2.5377, 2.5377 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "50c25739d29031cb2f63c799a155a42a92445ed3900c7a984fb8dac9752e3fea", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-100879.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 44, "tier": "stability", "jid": "JVASP-8125", "formula": "NaCuSe", "properties": { "gap_mbj": 1.342, "gap_opt": 0.234, "formation_ev_atom": -0.64082, "hull_ev_atom": 0.0, "slme_percent": 33.97, "eps_diagonal": [ 12.7549, 12.7549, 8.2257 ], "meps_diagonal": [ 5.006, 5.006, 5.5849 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "70579bad15c3b7cc7180af228c4505e3ce5470503b9973e101c3c26b79fb32cb", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-8125.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 45, "tier": "stability", "jid": "JVASP-12913", "formula": "SbI2F6", "properties": { "gap_mbj": 1.34, "gap_opt": 0.394, "formation_ev_atom": -1.78999, "hull_ev_atom": 0.0, "slme_percent": 33.98, "eps_diagonal": [ 4.3971, 5.7265, 5.1842 ], "meps_diagonal": [ 3.7086, 4.3607, 4.3314 ] }, "methods": { "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" }, "chemical_family": "halide+pnictide", "crystal_system": "triclinic", "n_elements": 3, "structure_sha256": "495cdbf3b2776c67a0f30a127ace6821fb2db1454b0af54d6d9921574df0819f", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-12913.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 46, "tier": "stability", "jid": "JVASP-10119", "formula": "KAgF4", "properties": { "gap_mbj": 1.666, "gap_opt": 1.744, "formation_ev_atom": -1.8625, "hull_ev_atom": 0.0, "slme_percent": 29.83, "eps_diagonal": [ 3.0246, 3.0731, 3.394 ], "meps_diagonal": [ 2.6668, 2.7203, 3.0744 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "c1613b1ba680abe78a1c953a9864fc7ea9be9f51464179792aa7b90434fb9a19", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-10119.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 47, "tier": "stability", "jid": "JVASP-14049", "formula": "KAuBr4", "properties": { "gap_mbj": 1.327, "gap_opt": 0.706, "formation_ev_atom": -0.76323, "hull_ev_atom": 0.0, "slme_percent": 33.86, "eps_diagonal": [ 6.7241, 4.8496, 7.3544 ], "meps_diagonal": [ 5.4922, 3.9897, 6.0596 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "monoclinic", "n_elements": 3, "structure_sha256": "cb0c2222ff7ba6dc9a72f2cbf616a4d9f238a0770cb680139d07eadf554cf8ad", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-14049.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 48, "tier": "stability", "jid": "JVASP-59035", "formula": "KAuBr4", "properties": { "gap_mbj": 1.327, "gap_opt": 0.706, "formation_ev_atom": -0.76323, "hull_ev_atom": -0.0, "slme_percent": 33.86, "eps_diagonal": [ 6.7241, 4.8496, 7.3544 ], "meps_diagonal": [ 5.4923, 3.9897, 6.0595 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "monoclinic", "n_elements": 3, "structure_sha256": "10a9b3b7e5edbf78d5c7e56a3b3032210f1504aeb0725735353f0e5e12d4217f", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-59035.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 49, "tier": "stability", "jid": "JVASP-183536", "formula": "CdAuF3", "properties": { "gap_mbj": 1.327, "gap_opt": 0.282, "formation_ev_atom": -1.40769, "hull_ev_atom": 0.0, "slme_percent": 33.84, "eps_diagonal": [ 5.2627, 4.6723, 5.1542 ], "meps_diagonal": [ 3.0506, 2.7391, 2.9209 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "monoclinic", "n_elements": 3, "structure_sha256": "6e1bc3f8298ceea03d7ab556c925de0751c4e3ae2b1603e4ccd5ba9ad300d858", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-183536.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 50, "tier": "stability", "jid": "JVASP-105026", "formula": "K2AlHgF6", "properties": { "gap_mbj": 1.681, "gap_opt": 0.0, "formation_ev_atom": -2.84973, "hull_ev_atom": 0.0, "slme_percent": 29.52, "eps_diagonal": [ 2.5684, 2.5684, 2.5684 ], "meps_diagonal": [ 2.0812, 2.0812, 2.0813 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "9d8567cc5bf626bf9130448a87628fd0240e0276d81056473267549a29e49bf7", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-105026.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 51, "tier": "stability", "jid": "JVASP-109889", "formula": "Na2AlHgF6", "properties": { "gap_mbj": 1.681, "gap_opt": 0.0, "formation_ev_atom": -2.65326, "hull_ev_atom": 0.0, "slme_percent": 29.52, "eps_diagonal": [ 2.4971, 2.4971, 2.4971 ], "meps_diagonal": [ 1.9316, 1.9317, 1.9309 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "667b0892a67ace0aecf86d4dd76e65c6d81eff7619276543449fb1b58218ab76", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-109889.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 52, "tier": "stability", "jid": "JVASP-107267", "formula": "Zn2TeSe", "properties": { "gap_mbj": 1.684, "gap_opt": 0.385, "formation_ev_atom": -0.57338, "hull_ev_atom": 0.0, "slme_percent": 29.47, "eps_diagonal": [ 8.9105, 8.8559, 9.78 ], "meps_diagonal": [ 6.2689, 6.2645, 6.3327 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "365ba6cf968aa3019aa4e4d5f0b788458656ab681a3478b4f8ea40341bd29b22", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-107267.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 53, "tier": "stability", "jid": "JVASP-7790", "formula": "ZnPdF6", "properties": { "gap_mbj": 1.694, "gap_opt": 1.709, "formation_ev_atom": -1.77004, "hull_ev_atom": 0.0, "slme_percent": 29.26, "eps_diagonal": [ 4.6719, 4.6448, 4.8103 ], "meps_diagonal": [ 4.1978, 4.1678, 4.3507 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "f6a156cde02b2bfbd62bad0dd83b85e5ae3053a5730d50ea910ff746bef717c6", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-7790.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 54, "tier": "stability", "jid": "JVASP-110084", "formula": "AgPbF6", "properties": { "gap_mbj": 1.305, "gap_opt": 0.253, "formation_ev_atom": -1.66994, "hull_ev_atom": 0.0, "slme_percent": 33.47, "eps_diagonal": [ 5.9225, 4.828, 5.2184 ], "meps_diagonal": [ 2.8357, 2.4883, 2.8262 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "triclinic", "n_elements": 3, "structure_sha256": "956f257b0de3cf692c2958f12f8a1594a38a60aa21bcf59d8110713e0ebac2b4", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-110084.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 55, "tier": "stability", "jid": "JVASP-99413", "formula": "Na2TlAgF6", "properties": { "gap_mbj": 1.301, "gap_opt": 0.0, "formation_ev_atom": -1.93856, "hull_ev_atom": 0.0, "slme_percent": 33.44, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 2.775, 2.7751, 2.7775 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "15611a58afb6fe6152fcb393b401d4b40d583fbf7ce26480387580a7bb763bae", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-99413.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 56, "tier": "stability", "jid": "JVASP-8793", "formula": "K2NaAs", "properties": { "gap_mbj": 1.704, "gap_opt": 0.3, "formation_ev_atom": -0.47742, "hull_ev_atom": 0.0, "slme_percent": 29.12, "eps_diagonal": [ 9.0362, 9.0362, 7.8045 ], "meps_diagonal": [ 4.3425, 4.3423, 4.3171 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "hexagonal", "n_elements": 3, "structure_sha256": "3b9fc78c038a5d2d76a246082527aaec37b5c9dc3dedfc4a0f5cdb5cab724631", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-8793.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 57, "tier": "stability", "jid": "JVASP-110673", "formula": "K2ScInI6", "properties": { "gap_mbj": 1.707, "gap_opt": 1.7, "formation_ev_atom": -1.1612, "hull_ev_atom": 0.0, "slme_percent": 29.09, "eps_diagonal": [ 5.2709, 5.2709, 5.2709 ], "meps_diagonal": [ 4.6083, 4.6044, 4.625 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "5128267e7f5a17152aac1a3a9f0f95344d90f222498791d87b1948823a9288d7", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-110673.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 58, "tier": "stability", "jid": "JVASP-21211", "formula": "Se", "properties": { "gap_mbj": 1.709, "gap_opt": 0.898, "formation_ev_atom": 0.0, "hull_ev_atom": 0.0, "slme_percent": 29.05, "eps_diagonal": [ 14.8586, 14.8586, 21.1701 ], "meps_diagonal": [ 9.1549, 9.1858, 13.1663 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "trigonal", "n_elements": 1, "structure_sha256": "58a74352889ee5684a38e8751ff24a67f53456d6a803cdeeba69592b0d2aba7f", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-21211.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 59, "tier": "stability", "jid": "JVASP-12903", "formula": "TlAuCl4", "properties": { "gap_mbj": 1.712, "gap_opt": 1.537, "formation_ev_atom": -0.60191, "hull_ev_atom": 0.0, "slme_percent": 29.02, "eps_diagonal": [ 5.2484, 5.9025, 4.8539 ], "meps_diagonal": [ 3.8772, 4.5434, 3.5553 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "monoclinic", "n_elements": 3, "structure_sha256": "30cb894c6ab84bda3aab41e958a3d0d389759d0b123fba46b9f560b804015286", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-12903.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 60, "tier": "stability", "jid": "JVASP-69329", "formula": "Ba2BiBr", "properties": { "gap_mbj": 1.287, "gap_opt": 0.939, "formation_ev_atom": -1.48342, "hull_ev_atom": 0.0, "slme_percent": 33.26, "eps_diagonal": [ 9.8422, 9.8422, 9.8422 ], "meps_diagonal": [ 8.9493, 8.9489, 8.9487 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "e9694b208358b3bbb66caa64f27b1210d0d274c07534db15771fe7a01ca929a4", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-69329.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 61, "tier": "stability", "jid": "JVASP-25144", "formula": "P", "properties": { "gap_mbj": 1.281, "gap_opt": 0.056, "formation_ev_atom": -0.0, "hull_ev_atom": 0.0, "slme_percent": 33.22, "eps_diagonal": [ 13.9298, 37.6098, 11.696 ], "meps_diagonal": [ 9.6362, 9.8927, 8.2902 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "orthorhombic", "n_elements": 1, "structure_sha256": "a4d3d81c47639f5ebef77cabda911c87d565f04c242e3f2cd098d6bc8aed225f", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-25144.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 62, "tier": "stability", "jid": "JVASP-90623", "formula": "BaCdAsF", "properties": { "gap_mbj": 1.719, "gap_opt": 0.887, "formation_ev_atom": -1.96031, "hull_ev_atom": 0.0, "slme_percent": 28.9, "eps_diagonal": [ 10.1171, 10.1171, 8.2896 ], "meps_diagonal": [ 7.3424, 7.3425, 6.6241 ] }, "methods": { "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" }, "chemical_family": "halide+pnictide", "crystal_system": "tetragonal", "n_elements": 4, "structure_sha256": "41af157e6e58da265b389944f9085a943325e78a4a76dd140a13b592fa57ce93", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-90623.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 63, "tier": "stability", "jid": "JVASP-14038", "formula": "Hg2IO", "properties": { "gap_mbj": 1.72, "gap_opt": 0.883, "formation_ev_atom": -0.16386, "hull_ev_atom": 0.0, "slme_percent": 28.87, "eps_diagonal": [ 6.6004, 8.7996, 10.6702 ], "meps_diagonal": [ 4.5187, 5.6831, 6.426 ] }, "methods": { "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" }, "chemical_family": "oxide+halide", "crystal_system": "monoclinic", "n_elements": 3, "structure_sha256": "8e857ec284f52928ea3e89807451594ac9132f640f6c19d56dac4ff74322e4ed", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-14038.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 64, "tier": "stability", "jid": "JVASP-2529", "formula": "NaMgSb", "properties": { "gap_mbj": 1.726, "gap_opt": 1.172, "formation_ev_atom": -0.57515, "hull_ev_atom": 0.0, "slme_percent": 28.82, "eps_diagonal": [ 10.3457, 10.3457, 9.5139 ], "meps_diagonal": [ 7.8743, 7.8743, 7.4015 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "8ea141cf9f5f85a8aaf9cc10b031b60220e4bdf9761c959b8041c41d11e18409", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-2529.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 65, "tier": "stability", "jid": "JVASP-100931", "formula": "Rb2ScInI6", "properties": { "gap_mbj": 1.726, "gap_opt": 1.726, "formation_ev_atom": -1.22064, "hull_ev_atom": 0.0, "slme_percent": 28.82, "eps_diagonal": [ 5.2724, 5.2724, 5.2724 ], "meps_diagonal": [ 4.6393, 4.6356, 4.6546 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "4a97f7db1f36caae296096e985d156a07ee0ed8ab628b6c8232764ee8800078f", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-100931.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 66, "tier": "stability", "jid": "JVASP-12887", "formula": "K2PtI6", "properties": { "gap_mbj": 1.264, "gap_opt": 0.86, "formation_ev_atom": -0.80561, "hull_ev_atom": 0.0, "slme_percent": 33.24, "eps_diagonal": [ 9.5171, 9.5171, 7.2206 ], "meps_diagonal": [ 8.8484, 8.8483, 5.6042 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "437878e12b13ea2442c036906bfe4fd8dda71ffbfe323229c254988c75851b39", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-12887.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 67, "tier": "stability", "jid": "JVASP-88791", "formula": "BaCuTeF", "properties": { "gap_mbj": 1.737, "gap_opt": 1.064, "formation_ev_atom": -2.02624, "hull_ev_atom": 0.0, "slme_percent": 28.6, "eps_diagonal": [ 7.869, 7.869, 6.4434 ], "meps_diagonal": [ 6.0845, 6.0835, 5.1968 ] }, "methods": { "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" }, "chemical_family": "chalcogenide+halide", "crystal_system": "tetragonal", "n_elements": 4, "structure_sha256": "fe8de4de197344974f37ae6d8bfd1fb7d7f94a2f86f0e4193017db36e0100c24", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-88791.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 68, "tier": "stability", "jid": "JVASP-99528", "formula": "Na2GaHgF6", "properties": { "gap_mbj": 1.263, "gap_opt": 0.0, "formation_ev_atom": -2.23886, "hull_ev_atom": 0.0, "slme_percent": 33.25, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 1.9925, 1.9924, 1.9925 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "50154999437111a3dc16d1c6dea8e106c666c3bf8d22bcfcd3f3145ac11c7ead", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-99528.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 69, "tier": "stability", "jid": "JVASP-32828", "formula": "SnI4", "properties": { "gap_mbj": 1.26, "gap_opt": 0.517, "formation_ev_atom": -0.29114, "hull_ev_atom": 0.0, "slme_percent": 33.27, "eps_diagonal": [ 7.5596, 7.5596, 7.5596 ], "meps_diagonal": [ 5.1901, 5.1917, 5.1916 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 2, "structure_sha256": "aba565703290018920b87752d8601c9715cdbe166b70acf25772ea95601e66ff", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-32828.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 70, "tier": "stability", "jid": "JVASP-7651", "formula": "K2CuSb", "properties": { "gap_mbj": 1.742, "gap_opt": 1.248, "formation_ev_atom": -0.40008, "hull_ev_atom": 0.0, "slme_percent": 28.5, "eps_diagonal": [ 8.741, 8.1662, 7.3857 ], "meps_diagonal": [ 6.7331, 6.1016, 5.5811 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "orthorhombic", "n_elements": 3, "structure_sha256": "8cfd21f5f40e87090e02f1513f8c88fc9ea541d9541e2272736f33a11e9b50fa", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-7651.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 71, "tier": "stability", "jid": "JVASP-66686", "formula": "KBaBi", "properties": { "gap_mbj": 1.743, "gap_opt": 1.024, "formation_ev_atom": -0.51805, "hull_ev_atom": 0.0, "slme_percent": 28.5, "eps_diagonal": [ 9.3494, 9.3494, 9.3494 ], "meps_diagonal": [ 7.9851, 7.9853, 7.9847 ] }, "methods": { "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" }, "chemical_family": "other", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "aecdc8a95820ea35ec01b5452410f9737e72ec33945a559d99f675b0c74a5204", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-66686.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 72, "tier": "stability", "jid": "JVASP-106413", "formula": "K3GaI6", "properties": { "gap_mbj": 1.744, "gap_opt": 0.729, "formation_ev_atom": -0.98886, "hull_ev_atom": 0.0, "slme_percent": 28.44, "eps_diagonal": [ 4.4908, 4.4908, 4.4908 ], "meps_diagonal": [ 3.4825, 3.4824, 3.484 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "a68ec0df0892420393b59064cdf0911360389b0eac9fa472c6cfbf03a67e55f3", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-106413.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 73, "tier": "stability", "jid": "JVASP-3141", "formula": "YbMg2Sb2", "properties": { "gap_mbj": 1.255, "gap_opt": 0.791, "formation_ev_atom": -0.78642, "hull_ev_atom": 0.0, "slme_percent": 33.3, "eps_diagonal": [ 11.069, 11.0691, 11.3479 ], "meps_diagonal": [ 8.8444, 8.8444, 9.1735 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "219e221896ae2d285d597814104db6603b32642d9ce01f2050f38ba6782ce8d3", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-3141.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 74, "tier": "stability", "jid": "JVASP-106909", "formula": "K2GaHgF6", "properties": { "gap_mbj": 1.253, "gap_opt": 0.0, "formation_ev_atom": -2.45761, "hull_ev_atom": 0.0, "slme_percent": 33.31, "eps_diagonal": [ 2.7192, 2.7192, 2.7192 ], "meps_diagonal": [ 2.1317, 2.1316, 2.1324 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "2187b13ab4a6b02ba203e4d8f3c7a6b37b5b6fdd0d914f4114a17e679be1a7dd", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-106909.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 75, "tier": "stability", "jid": "JVASP-14351", "formula": "Rb2TeI6", "properties": { "gap_mbj": 1.751, "gap_opt": 1.424, "formation_ev_atom": -0.81776, "hull_ev_atom": 0.0, "slme_percent": 28.34, "eps_diagonal": [ 8.1333, 8.1333, 7.41 ], "meps_diagonal": [ 6.7098, 6.7091, 6.3198 ] }, "methods": { "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" }, "chemical_family": "chalcogenide+halide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "ebbb59e199b20a53d1601996d0cebc07c49431926eb45d861b0033058304b130", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-14351.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 76, "tier": "stability", "jid": "JVASP-82128", "formula": "InCl", "properties": { "gap_mbj": 1.751, "gap_opt": 1.594, "formation_ev_atom": -0.91729, "hull_ev_atom": 0.0, "slme_percent": 28.34, "eps_diagonal": [ 5.8858, 6.9197, 6.5808 ], "meps_diagonal": [ 4.7174, 5.6573, 5.292 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "orthorhombic", "n_elements": 2, "structure_sha256": "425b1e47433695ba5c05fe9b125d940fac774ef5c35121df6b4eed9384c8241e", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-82128.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 77, "tier": "stability", "jid": "JVASP-85121", "formula": "InCl", "properties": { "gap_mbj": 1.751, "gap_opt": 1.594, "formation_ev_atom": -0.91729, "hull_ev_atom": 0.0, "slme_percent": 28.34, "eps_diagonal": [ 5.8858, 6.9197, 6.5808 ], "meps_diagonal": [ 4.7174, 5.6573, 5.292 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "orthorhombic", "n_elements": 2, "structure_sha256": "425b1e47433695ba5c05fe9b125d940fac774ef5c35121df6b4eed9384c8241e", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-85121.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 78, "tier": "stability", "jid": "JVASP-5815", "formula": "Ga2PdI8", "properties": { "gap_mbj": 1.248, "gap_opt": 0.999, "formation_ev_atom": -0.38653, "hull_ev_atom": 0.0, "slme_percent": 33.35, "eps_diagonal": [ 6.407, 6.8667, 7.1372 ], "meps_diagonal": [ 5.4271, 6.4193, 6.4636 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "monoclinic", "n_elements": 3, "structure_sha256": "11369fc97cf2770a006c32515218231d3d9e184b496dd292e54d7745293065a2", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-5815.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 79, "tier": "stability", "jid": "JVASP-2559", "formula": "KCuSe", "properties": { "gap_mbj": 1.757, "gap_opt": 0.362, "formation_ev_atom": -0.76502, "hull_ev_atom": 0.0, "slme_percent": 28.18, "eps_diagonal": [ 14.4351, 14.4351, 4.6959 ], "meps_diagonal": [ 4.5377, 4.5473, 3.6817 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "hexagonal", "n_elements": 3, "structure_sha256": "7955c165bf354706204a965bdbe1d578525b3a919fc350ff4237da01b2650872", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-2559.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 80, "tier": "stability", "jid": "JVASP-12524", "formula": "InSn2I5", "properties": { "gap_mbj": 1.759, "gap_opt": 1.485, "formation_ev_atom": -0.525, "hull_ev_atom": 0.0, "slme_percent": 28.12, "eps_diagonal": [ 9.2158, 9.1415, 8.8841 ], "meps_diagonal": [ 8.2895, 8.1109, 7.4917 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "fee5043201636aac91a5f4bc883be4fb3047fb46ad1bff5d38ed8c1488321862", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-12524.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 81, "tier": "stability", "jid": "JVASP-10132", "formula": "NaCuO", "properties": { "gap_mbj": 1.765, "gap_opt": 1.382, "formation_ev_atom": -1.14224, "hull_ev_atom": 0.0, "slme_percent": 28.02, "eps_diagonal": [ 4.3624, 5.018, 4.9271 ], "meps_diagonal": [ 3.6764, 4.1804, 4.1133 ] }, "methods": { "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" }, "chemical_family": "oxide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "7c2e3c8ae2d859fddb2212ebff952672099d0828c0a783b75760dc39a8921f51", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-10132.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 82, "tier": "stability", "jid": "JVASP-38110", "formula": "Rb2BrCl6F", "properties": { "gap_mbj": 1.234, "gap_opt": 1.019, "formation_ev_atom": -0.879, "hull_ev_atom": 0.0, "slme_percent": 33.46, "eps_diagonal": [ 13.7802, 13.7802, 13.7802 ], "meps_diagonal": [ 11.4304, 11.4304, 11.4284 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "46c910b631b2f05211d31f633357a4e047d248bf534dca5e5f0ff9489dd58c7a", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-38110.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 83, "tier": "stability", "jid": "JVASP-38128", "formula": "K2BrCl6F", "properties": { "gap_mbj": 1.228, "gap_opt": 1.028, "formation_ev_atom": -0.83896, "hull_ev_atom": 0.0, "slme_percent": 33.5, "eps_diagonal": [ 13.7694, 13.7694, 13.7694 ], "meps_diagonal": [ 11.6288, 11.6239, 11.6274 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "020d7b6087e7a0062c211332a1d08d2d631f42d41279056f766efccf5dba6410", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-38128.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 84, "tier": "stability", "jid": "JVASP-104498", "formula": "NaCaSb", "properties": { "gap_mbj": 1.225, "gap_opt": 0.86, "formation_ev_atom": -0.60225, "hull_ev_atom": 0.0, "slme_percent": 33.53, "eps_diagonal": [ 11.3896, 11.3896, 11.3896 ], "meps_diagonal": [ 9.0074, 8.993, 9.0706 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "9dcf524e9298f4b25f4deacd511a65835de5de48a776316a02f4268a78af3d19", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-104498.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 85, "tier": "stability", "jid": "JVASP-3762", "formula": "K2PdBr4", "properties": { "gap_mbj": 1.221, "gap_opt": 1.306, "formation_ev_atom": -1.2222, "hull_ev_atom": 0.0, "slme_percent": 33.55, "eps_diagonal": [ 4.5617, 4.5617, 3.029 ], "meps_diagonal": [ 4.0218, 4.0221, 2.5343 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "9db410fef2490008f438d7e81c39dcdd706d62e923fdcf1fcf172748c6181105", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-3762.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 86, "tier": "stability", "jid": "JVASP-109006", "formula": "Rb3TlI6", "properties": { "gap_mbj": 1.218, "gap_opt": 0.548, "formation_ev_atom": -0.94939, "hull_ev_atom": 0.0, "slme_percent": 33.57, "eps_diagonal": [ 4.8345, 4.8345, 4.8345 ], "meps_diagonal": [ 3.7008, 3.7007, 3.7043 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "35eaa1a25f8900bfb84ec0cf83fe2c486c0f84068e706db710cd746759068784", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-109006.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 87, "tier": "stability", "jid": "JVASP-109250", "formula": "Rb2TlInI6", "properties": { "gap_mbj": 1.217, "gap_opt": 0.69, "formation_ev_atom": -0.91872, "hull_ev_atom": 0.0, "slme_percent": 33.58, "eps_diagonal": [ 6.2899, 6.2899, 6.2899 ], "meps_diagonal": [ 4.6588, 4.6384, 4.6361 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "0584aae62e4bd81fc8342956d38a0226a539b3a85dde78f85a4dc7cfb2c274d8", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-109250.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 88, "tier": "stability", "jid": "JVASP-115833", "formula": "Rb3AgS", "properties": { "gap_mbj": 1.783, "gap_opt": 1.218, "formation_ev_atom": -0.58326, "hull_ev_atom": 0.0, "slme_percent": 27.66, "eps_diagonal": [ 4.686, 4.686, 4.686 ], "meps_diagonal": [ 3.9147, 3.9147, 3.9147 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "4463e01a67a78b3254e7de9d5a5ba32f530a9441381aef5e8bfec12e5ecb0ad5", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-115833.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 89, "tier": "stability", "jid": "JVASP-828", "formula": "B", "properties": { "gap_mbj": 1.786, "gap_opt": 1.687, "formation_ev_atom": 0.0, "hull_ev_atom": 0.0, "slme_percent": 27.61, "eps_diagonal": [ 9.5436, 9.7901, 8.4664 ], "meps_diagonal": [ 9.1636, 9.3894, 8.1768 ] }, "methods": { "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" }, "chemical_family": "other", "crystal_system": "trigonal", "n_elements": 1, "structure_sha256": "380b5d97602eb336c24e96722389fe04e189f294ab2136de44d05d8ec0eac6b9", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-828.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 90, "tier": "stability", "jid": "JVASP-2922", "formula": "K3AuO", "properties": { "gap_mbj": 1.787, "gap_opt": 0.519, "formation_ev_atom": -0.92314, "hull_ev_atom": 0.0, "slme_percent": 27.56, "eps_diagonal": [ 5.7011, 5.7011, 5.7011 ], "meps_diagonal": [ 3.4676, 3.4683, 3.4673 ] }, "methods": { "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" }, "chemical_family": "oxide", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "78f117ee2d5cf4f38ae1be9eb31a794925c60aeb41302ccf2110e19ad41bab28", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-2922.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 91, "tier": "stability", "jid": "JVASP-3423", "formula": "KInTe2", "properties": { "gap_mbj": 1.794, "gap_opt": 1.115, "formation_ev_atom": -0.74688, "hull_ev_atom": 0.0, "slme_percent": 27.46, "eps_diagonal": [ 8.7033, 9.7571, 8.9789 ], "meps_diagonal": [ 5.7105, 6.8388, 6.0057 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "422df283f0fb67b51d258f3473d8c3756accea20503cb2f8922b283cde733b00", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-3423.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 92, "tier": "stability", "jid": "JVASP-108604", "formula": "Rb2YHgF6", "properties": { "gap_mbj": 1.794, "gap_opt": 0.0, "formation_ev_atom": -2.99394, "hull_ev_atom": 0.0, "slme_percent": 27.46, "eps_diagonal": [ 2.6655, 2.6655, 2.6655 ], "meps_diagonal": [ 2.1689, 2.1689, 2.169 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "ae765e58bd632e90ff26f71f6917a90508c5b2f3b767bd07602b1ef162616545", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-108604.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 93, "tier": "stability", "jid": "JVASP-91697", "formula": "BaZnAsF", "properties": { "gap_mbj": 1.203, "gap_opt": 0.225, "formation_ev_atom": -1.99236, "hull_ev_atom": 0.0, "slme_percent": 33.66, "eps_diagonal": [ 9.8196, 9.8196, 7.5103 ], "meps_diagonal": [ 7.2077, 7.2077, 6.0661 ] }, "methods": { "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" }, "chemical_family": "halide+pnictide", "crystal_system": "tetragonal", "n_elements": 4, "structure_sha256": "120432881dba79138460481449c7083415c21dc700cd810cda8f376dc052ad12", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-91697.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 94, "tier": "stability", "jid": "JVASP-5464", "formula": "CaAu2F12", "properties": { "gap_mbj": 1.798, "gap_opt": 1.637, "formation_ev_atom": -1.53179, "hull_ev_atom": 0.0, "slme_percent": 27.36, "eps_diagonal": [ 3.8601, 3.8601, 3.7757 ], "meps_diagonal": [ 3.4304, 3.4301, 3.4619 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "4dd4bc7b5400e2891b0d74c4c1c3c0e2f1958334846b5734ce3fb5807b8522b7", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-5464.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 95, "tier": "stability", "jid": "JVASP-13927", "formula": "CaAu2F12", "properties": { "gap_mbj": 1.8, "gap_opt": 1.64, "formation_ev_atom": -1.53162, "hull_ev_atom": 0.0, "slme_percent": 27.32, "eps_diagonal": [ 3.8532, 3.8532, 3.7652 ], "meps_diagonal": [ 3.4245, 3.4245, 3.4535 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "ff0eba47eb3b2ed063642bf6a2a23d237a635ec51c94f42ff0d5383e87153e2c", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-13927.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 96, "tier": "stability", "jid": "JVASP-7818", "formula": "P", "properties": { "gap_mbj": 1.803, "gap_opt": 0.056, "formation_ev_atom": -0.0, "hull_ev_atom": 0.0, "slme_percent": 27.29, "eps_diagonal": [ 13.9299, 37.6103, 11.6959 ], "meps_diagonal": [ 8.3393, 8.3347, 7.3183 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "orthorhombic", "n_elements": 1, "structure_sha256": "e0e29b1a16920a6107f1ec42b531283033700cf793e7c99ba1e6d594bfc3b977", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-7818.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 97, "tier": "stability", "jid": "JVASP-8149", "formula": "K3P", "properties": { "gap_mbj": 1.807, "gap_opt": 0.304, "formation_ev_atom": -0.35255, "hull_ev_atom": 0.0, "slme_percent": 27.26, "eps_diagonal": [ 7.6585, 7.6585, 10.2023 ], "meps_diagonal": [ 4.1488, 4.1488, 4.4004 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "hexagonal", "n_elements": 2, "structure_sha256": "a97eef23561c73edf38d718fd3718ee050f5dc2250c23f1bb9478a8bb57fab68", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-8149.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 98, "tier": "stability", "jid": "JVASP-106924", "formula": "Rb2NaAuF6", "properties": { "gap_mbj": 1.807, "gap_opt": 0.572, "formation_ev_atom": -2.26216, "hull_ev_atom": 0.0, "slme_percent": 27.26, "eps_diagonal": [ 2.9306, 2.9306, 2.9306 ], "meps_diagonal": [ 2.4405, 2.4405, 2.4405 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "593c80c8516a543b0b11d68efab6fa5ce036b560cd9f59a89c95d83e82efa395", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-106924.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 99, "tier": "stability", "jid": "JVASP-161661", "formula": "Si", "properties": { "gap_mbj": 1.192, "gap_opt": 0.739, "formation_ev_atom": -0.00475, "hull_ev_atom": 0.0, "slme_percent": 33.71, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 10.8123, 10.8123, 10.8122 ] }, "methods": { "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" }, "chemical_family": "other", "crystal_system": "cubic", "n_elements": 1, "structure_sha256": "73fd048f5d9970c37d82a775c6e040f78b7fe7782ae53eba833ef93c78e21acc", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-161661.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 100, "tier": "stability", "jid": "JVASP-178151", "formula": "Si", "properties": { "gap_mbj": 1.192, "gap_opt": 0.739, "formation_ev_atom": -0.00475, "hull_ev_atom": 0.0, "slme_percent": 33.7, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 10.8133, 10.8133, 10.8132 ] }, "methods": { "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" }, "chemical_family": "other", "crystal_system": "cubic", "n_elements": 1, "structure_sha256": "0255fa4ce9a76960c3fc395332df9e18497195772a199c3cc11823becb61accb", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-178151.html", "selection_reason": "Gap/composition filters and known hull below threshold; ordered by hull then gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." } ], "optical": [ { "rank": 1, "tier": "optical", "jid": "JVASP-12913", "formula": "SbI2F6", "properties": { "gap_mbj": 1.34, "gap_opt": 0.394, "formation_ev_atom": -1.78999, "hull_ev_atom": 0.0, "slme_percent": 33.98, "eps_diagonal": [ 4.3971, 5.7265, 5.1842 ], "meps_diagonal": [ 3.7086, 4.3607, 4.3314 ] }, "methods": { "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" }, "chemical_family": "halide+pnictide", "crystal_system": "triclinic", "n_elements": 3, "structure_sha256": "495cdbf3b2776c67a0f30a127ace6821fb2db1454b0af54d6d9921574df0819f", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-12913.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 2, "tier": "optical", "jid": "JVASP-3951", "formula": "Rb2PdBr6", "properties": { "gap_mbj": 1.343, "gap_opt": 0.515, "formation_ev_atom": -1.05862, "hull_ev_atom": 0.0, "slme_percent": 33.97, "eps_diagonal": [ 7.4084, 7.4084, 7.4084 ], "meps_diagonal": [ 6.006, 6.0043, 6.0144 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "ce817fc28128463d24bd5e159c5ca07b66d50f502ac676ffdc09c08cecd08c69", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-3951.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 3, "tier": "optical", "jid": "JVASP-8125", "formula": "NaCuSe", "properties": { "gap_mbj": 1.342, "gap_opt": 0.234, "formation_ev_atom": -0.64082, "hull_ev_atom": 0.0, "slme_percent": 33.97, "eps_diagonal": [ 12.7549, 12.7549, 8.2257 ], "meps_diagonal": [ 5.006, 5.006, 5.5849 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "70579bad15c3b7cc7180af228c4505e3ce5470503b9973e101c3c26b79fb32cb", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-8125.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 4, "tier": "optical", "jid": "JVASP-7827", "formula": "Rb3Sb", "properties": { "gap_mbj": 1.349, "gap_opt": 0.13, "formation_ev_atom": -0.46003, "hull_ev_atom": 0.0001, "slme_percent": 33.94, "eps_diagonal": [ 8.1977, 8.1977, 9.7961 ], "meps_diagonal": [ 3.6454, 3.6466, 3.6633 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "hexagonal", "n_elements": 2, "structure_sha256": "ec62f15fd7433d5103df862e34cde61ced0fd57b9970d161948140bb5a1b6658", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-7827.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 5, "tier": "optical", "jid": "JVASP-19759", "formula": "TbSe", "properties": { "gap_mbj": 1.348, "gap_opt": 0.0, "formation_ev_atom": -1.83659, "hull_ev_atom": 0.0204, "slme_percent": 33.94, "eps_diagonal": [ 73.076, 73.076, 73.076 ], "meps_diagonal": [ 145.8155, 145.8161, 145.8159 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "cubic", "n_elements": 2, "structure_sha256": "7a20d0dd83990178b46e1ab17f8faaba37358dea2e9cd589145db6ccdfd2a389", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-19759.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 6, "tier": "optical", "jid": "JVASP-102790", "formula": "Cd2TeSe", "properties": { "gap_mbj": 1.362, "gap_opt": 0.279, "formation_ev_atom": -0.49745, "hull_ev_atom": 0.0, "slme_percent": 33.93, "eps_diagonal": [ 3.1554, 3.1554, 7.2745 ], "meps_diagonal": [ 6.3398, 6.3398, 6.3333 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "7d222d8b335c602f6b27dac2dc9c11bffc7e1788a7d1319d2d8ae73b6c289bff", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-102790.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 7, "tier": "optical", "jid": "JVASP-35067", "formula": "KMgBi", "properties": { "gap_mbj": 1.36, "gap_opt": 0.555, "formation_ev_atom": -0.55954, "hull_ev_atom": 0.0, "slme_percent": 33.93, "eps_diagonal": [ 12.8507, 12.8507, 10.0722 ], "meps_diagonal": [ 8.2308, 8.2308, 7.3764 ] }, "methods": { "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" }, "chemical_family": "other", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "c9e0ee0022a741b98e126682747b9dba855b5c30a67d3a2699554b426c21d4a0", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-35067.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 8, "tier": "optical", "jid": "JVASP-99962", "formula": "MgCdS2", "properties": { "gap_mbj": 1.36, "gap_opt": 0.116, "formation_ev_atom": -1.07573, "hull_ev_atom": 0.0, "slme_percent": 33.93, "eps_diagonal": [ 7.7495, 7.7495, 7.5702 ], "meps_diagonal": [ 5.7084, 5.7084, 5.7036 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "f682bd25b4902876222354080da347a722042fa6527e4e46a07146f8473bf0cb", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-99962.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 9, "tier": "optical", "jid": "JVASP-109475", "formula": "Rb2TlAgF6", "properties": { "gap_mbj": 1.354, "gap_opt": 0.258, "formation_ev_atom": -2.21633, "hull_ev_atom": 0.0, "slme_percent": 33.93, "eps_diagonal": [ 5.0868, 5.0868, 5.0868 ], "meps_diagonal": [ 2.891, 2.891, 2.8926 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "2fb662dede3543dc8db34fcad1d1fcb42e6adae49f5d3a410b60677ca105758f", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-109475.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 10, "tier": "optical", "jid": "JVASP-65769", "formula": "Ba2SbBr", "properties": { "gap_mbj": 1.353, "gap_opt": 0.979, "formation_ev_atom": -1.56827, "hull_ev_atom": 0.0, "slme_percent": 33.93, "eps_diagonal": [ 9.6007, 9.6007, 9.6007 ], "meps_diagonal": [ 8.2411, 8.2423, 8.2419 ] }, "methods": { "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" }, "chemical_family": "halide+pnictide", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "4b7a47f3ad4d1cdbf2022a81d289f97523c01cd99b52535b3acd7455f399a9d4", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-65769.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 11, "tier": "optical", "jid": "JVASP-7812", "formula": "KZnAs", "properties": { "gap_mbj": 1.355, "gap_opt": 0.225, "formation_ev_atom": -0.53433, "hull_ev_atom": 0.0035, "slme_percent": 33.93, "eps_diagonal": [ 27.6243, 27.6243, 5.1939 ], "meps_diagonal": [ 8.2648, 8.2648, 4.3195 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "hexagonal", "n_elements": 3, "structure_sha256": "3a41233925572b60c55f4c7e66faf890960d304d7e7b5ec1d9148f20e49844da", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-7812.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 12, "tier": "optical", "jid": "JVASP-91686", "formula": "InSe", "properties": { "gap_mbj": 1.359, "gap_opt": 0.163, "formation_ev_atom": -0.50597, "hull_ev_atom": 0.0884, "slme_percent": 33.93, "eps_diagonal": [ 8.8507, 8.85, 27.6994 ], "meps_diagonal": [ 5.3806, 5.377, 7.0076 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "hexagonal", "n_elements": 2, "structure_sha256": "1ac415839785badb4f7ecb693c694435608754153e265502200a146dd902877c", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-91686.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 13, "tier": "optical", "jid": "JVASP-26948", "formula": "Rb7Au5O2", "properties": { "gap_mbj": 1.355, "gap_opt": 0.62, "formation_ev_atom": -0.75221, "hull_ev_atom": 0.0997, "slme_percent": 33.93, "eps_diagonal": [ 5.2739, 5.239, 5.4376 ], "meps_diagonal": [ 4.6031, 4.5136, 4.605 ] }, "methods": { "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" }, "chemical_family": "oxide", "crystal_system": "orthorhombic", "n_elements": 3, "structure_sha256": "2cadeae4dc2279d4089db654abad3b7044dff55c1da44efc2131c79a787faeb7", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-26948.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 14, "tier": "optical", "jid": "JVASP-108570", "formula": "LiZnSb", "properties": { "gap_mbj": 1.369, "gap_opt": 0.471, "formation_ev_atom": -0.4134, "hull_ev_atom": 0.0774, "slme_percent": 33.92, "eps_diagonal": [ 19.3363, 19.3363, 19.3363 ], "meps_diagonal": [ 11.8887, 11.8523, 12.0241 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "8d2e0081ba36f8902690ffcb74e9efbd4e70f88500073d80311204ee8959d39d", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-108570.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 15, "tier": "optical", "jid": "JVASP-25000", "formula": "AsI2F6", "properties": { "gap_mbj": 1.372, "gap_opt": 0.509, "formation_ev_atom": -1.63912, "hull_ev_atom": 0.0267, "slme_percent": 33.89, "eps_diagonal": [ 3.9308, 5.1735, 5.6093 ], "meps_diagonal": [ 3.363, 4.2502, 4.646 ] }, "methods": { "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" }, "chemical_family": "halide+pnictide", "crystal_system": "monoclinic", "n_elements": 3, "structure_sha256": "2754ca34bd376b0d5861236763695deb652461a38bb8e15d9589de118246c7c8", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-25000.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 16, "tier": "optical", "jid": "JVASP-14731", "formula": "HoSe", "properties": { "gap_mbj": 1.379, "gap_opt": 0.0, "formation_ev_atom": -1.78523, "hull_ev_atom": 0.0364, "slme_percent": 33.88, "eps_diagonal": [ 69.4952, 69.4951, 69.4952 ], "meps_diagonal": [ 135.8703, 135.8699, 135.8708 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "cubic", "n_elements": 2, "structure_sha256": "0d3a3dfd48939ad2d89d41e4a651a6730f3d2b07c4e7d9bbc51975260d309dfe", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-14731.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 17, "tier": "optical", "jid": "JVASP-14574", "formula": "ErSe", "properties": { "gap_mbj": 1.378, "gap_opt": 0.0, "formation_ev_atom": -1.75609, "hull_ev_atom": 0.04, "slme_percent": 33.88, "eps_diagonal": [ 65.8454, 65.8454, 65.8454 ], "meps_diagonal": [ 125.3744, 125.3745, 125.3747 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "cubic", "n_elements": 2, "structure_sha256": "8fe6c4e1b40928306f44a91ff438838b5b6e7102ed969196d02456790643ebfd", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-14574.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 18, "tier": "optical", "jid": "JVASP-74304", "formula": "SrBeBr2", "properties": { "gap_mbj": 1.375, "gap_opt": 0.912, "formation_ev_atom": -0.80384, "hull_ev_atom": 0.0747, "slme_percent": 33.88, "eps_diagonal": [ 7.679, 7.679, 7.682 ], "meps_diagonal": [ 6.6026, 6.6025, 6.609 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "13849bf8d41dc8244238f6c4ef401803168aea825dd682bb82b65e91a7499e44", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-74304.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 19, "tier": "optical", "jid": "JVASP-14049", "formula": "KAuBr4", "properties": { "gap_mbj": 1.327, "gap_opt": 0.706, "formation_ev_atom": -0.76323, "hull_ev_atom": 0.0, "slme_percent": 33.86, "eps_diagonal": [ 6.7241, 4.8496, 7.3544 ], "meps_diagonal": [ 5.4922, 3.9897, 6.0596 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "monoclinic", "n_elements": 3, "structure_sha256": "cb0c2222ff7ba6dc9a72f2cbf616a4d9f238a0770cb680139d07eadf554cf8ad", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-14049.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 20, "tier": "optical", "jid": "JVASP-59035", "formula": "KAuBr4", "properties": { "gap_mbj": 1.327, "gap_opt": 0.706, "formation_ev_atom": -0.76323, "hull_ev_atom": -0.0, "slme_percent": 33.86, "eps_diagonal": [ 6.7241, 4.8496, 7.3544 ], "meps_diagonal": [ 5.4923, 3.9897, 6.0595 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "monoclinic", "n_elements": 3, "structure_sha256": "10a9b3b7e5edbf78d5c7e56a3b3032210f1504aeb0725735353f0e5e12d4217f", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-59035.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 21, "tier": "optical", "jid": "JVASP-183536", "formula": "CdAuF3", "properties": { "gap_mbj": 1.327, "gap_opt": 0.282, "formation_ev_atom": -1.40769, "hull_ev_atom": 0.0, "slme_percent": 33.84, "eps_diagonal": [ 5.2627, 4.6723, 5.1542 ], "meps_diagonal": [ 3.0506, 2.7391, 2.9209 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "monoclinic", "n_elements": 3, "structure_sha256": "6e1bc3f8298ceea03d7ab556c925de0751c4e3ae2b1603e4ccd5ba9ad300d858", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-183536.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 22, "tier": "optical", "jid": "JVASP-60706", "formula": "CuHgSeBr", "properties": { "gap_mbj": 1.148, "gap_opt": 0.648, "formation_ev_atom": -0.19067, "hull_ev_atom": 0.0, "slme_percent": 33.83, "eps_diagonal": [ 7.119, 8.8942, 10.6367 ], "meps_diagonal": [ 7.366, 6.8743, 6.9259 ] }, "methods": { "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" }, "chemical_family": "chalcogenide+halide", "crystal_system": "orthorhombic", "n_elements": 4, "structure_sha256": "330409fa2efdac535c3fad953708855fb1a3f47c15cbe00bf5a1bb9ef759c346", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-60706.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 23, "tier": "optical", "jid": "JVASP-2520", "formula": "CaCd2As2", "properties": { "gap_mbj": 1.142, "gap_opt": 0.271, "formation_ev_atom": -0.62438, "hull_ev_atom": 0.0, "slme_percent": 33.83, "eps_diagonal": [ 24.7227, 24.7227, 15.7463 ], "meps_diagonal": [ 10.9336, 10.9336, 10.9932 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "ef7705897095ee5437c5d65a89f070e7b9714798b8425d8baaf1313af2bef3f3", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-2520.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 24, "tier": "optical", "jid": "JVASP-4050", "formula": "CaMg2Bi2", "properties": { "gap_mbj": 1.139, "gap_opt": 0.634, "formation_ev_atom": -0.62, "hull_ev_atom": 0.0, "slme_percent": 33.83, "eps_diagonal": [ 14.224, 14.224, 15.4191 ], "meps_diagonal": [ 10.9892, 10.9892, 11.69 ] }, "methods": { "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" }, "chemical_family": "other", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "05876e49a732e95bbca5c262ffc4cf37db7c82718c787bd7f5dedc71af301903", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-4050.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 25, "tier": "optical", "jid": "JVASP-105681", "formula": "Rb2AlInI6", "properties": { "gap_mbj": 1.138, "gap_opt": 1.085, "formation_ev_atom": -0.95346, "hull_ev_atom": 0.0, "slme_percent": 33.83, "eps_diagonal": [ 5.8501, 5.8501, 5.8501 ], "meps_diagonal": [ 4.8099, 4.8088, 4.8129 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "0e330eb6aa0bd0e997189f2b3dd77fc52e658d41c08bccead29a774d1fa41391", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-105681.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 26, "tier": "optical", "jid": "JVASP-139466", "formula": "MgTe", "properties": { "gap_mbj": 1.151, "gap_opt": 0.482, "formation_ev_atom": -0.91978, "hull_ev_atom": 0.0161, "slme_percent": 33.83, "eps_diagonal": [ 9.3861, 9.3861, 9.3255 ], "meps_diagonal": [ 7.7041, 7.7041, 7.6993 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "cubic", "n_elements": 2, "structure_sha256": "1928085f3916d73f54e180dec9852a42978858496944877feb55fb6648276108", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-139466.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 27, "tier": "optical", "jid": "JVASP-8582", "formula": "CuBr", "properties": { "gap_mbj": 1.137, "gap_opt": 0.535, "formation_ev_atom": -0.24072, "hull_ev_atom": 0.0161, "slme_percent": 33.83, "eps_diagonal": [ 8.3321, 8.3321, 5.2206 ], "meps_diagonal": [ 5.6838, 5.6904, 4.208 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "hexagonal", "n_elements": 2, "structure_sha256": "290108a4e610b891dcd4d7072c0c0bd4a662a16379151d0d4ba2fba1079a7cc5", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-8582.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 28, "tier": "optical", "jid": "JVASP-7641", "formula": "NaGaTe2", "properties": { "gap_mbj": 1.142, "gap_opt": 0.316, "formation_ev_atom": -0.60727, "hull_ev_atom": 0.0173, "slme_percent": 33.83, "eps_diagonal": [ 10.6872, 11.9348, 10.9933 ], "meps_diagonal": [ 7.4592, 8.325, 7.7015 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "c192f36c2b63fddce74be4028bb489b5ad540a55d07ea0f57b0ddf45112863a3", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-7641.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 29, "tier": "optical", "jid": "JVASP-105655", "formula": "Rb2CuAsF6", "properties": { "gap_mbj": 1.157, "gap_opt": 1.142, "formation_ev_atom": -2.30025, "hull_ev_atom": 0.0, "slme_percent": 33.82, "eps_diagonal": [ 4.469, 4.469, 4.469 ], "meps_diagonal": [ 4.0405, 4.0407, 4.0394 ] }, "methods": { "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" }, "chemical_family": "halide+pnictide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "4baec0009e716bb77dfca873e2fa86581bd23ed048f1b68dae49e9d6a6b53ee6", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-105655.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 30, "tier": "optical", "jid": "JVASP-107660", "formula": "K2RbBi", "properties": { "gap_mbj": 1.134, "gap_opt": 0.337, "formation_ev_atom": -0.48756, "hull_ev_atom": 0.0, "slme_percent": 33.82, "eps_diagonal": [ 7.8269, 7.8269, 7.8269 ], "meps_diagonal": [ 6.6429, 6.632, 6.6572 ] }, "methods": { "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" }, "chemical_family": "other", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "e50d256285c16e89bf8b0873031c553ace594576e451e0d6875bb881dc0810b8", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-107660.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 31, "tier": "optical", "jid": "JVASP-52282", "formula": "Li2AgF5", "properties": { "gap_mbj": 1.153, "gap_opt": 1.091, "formation_ev_atom": -2.10221, "hull_ev_atom": 0.0445, "slme_percent": 33.82, "eps_diagonal": [ 4.7849, 4.3454, 5.1056 ], "meps_diagonal": [ 3.9834, 3.584, 4.1155 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "triclinic", "n_elements": 3, "structure_sha256": "7fc2114fb2b6b010ae50dbad2cde597a8eeb73ca2113ab7d6b987bcde4ae9ba7", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-52282.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 32, "tier": "optical", "jid": "JVASP-117607", "formula": "BaMgTe2", "properties": { "gap_mbj": 1.16, "gap_opt": 0.424, "formation_ev_atom": -1.19709, "hull_ev_atom": 0.0898, "slme_percent": 33.82, "eps_diagonal": [ 10.1485, 10.1485, 7.3371 ], "meps_diagonal": [ 7.9391, 7.811, 6.8001 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "36f4619bb2f1fab51d69c90fabcd5fc495409006762a7005c5cdea503e8b4ee8", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-117607.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 33, "tier": "optical", "jid": "JVASP-110076", "formula": "Rb2NaPdF6", "properties": { "gap_mbj": 1.39, "gap_opt": 0.425, "formation_ev_atom": -2.43975, "hull_ev_atom": 0.0, "slme_percent": 33.81, "eps_diagonal": [ 3.3316, 3.3786, 3.4432 ], "meps_diagonal": [ 2.4847, 2.4664, 2.4414 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "tetragonal", "n_elements": 4, "structure_sha256": "bd2dede048982cfef0f13023ef0da54350e2e9c2cbd66c240971ebeb28797eea", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-110076.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 34, "tier": "optical", "jid": "JVASP-60910", "formula": "K3Ge4Au", "properties": { "gap_mbj": 1.162, "gap_opt": 0.795, "formation_ev_atom": -0.3207, "hull_ev_atom": 0.0846, "slme_percent": 33.81, "eps_diagonal": [ 19.3655, 10.6687, 9.0321 ], "meps_diagonal": [ 12.286, 7.4474, 6.4927 ] }, "methods": { "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" }, "chemical_family": "other", "crystal_system": "orthorhombic", "n_elements": 3, "structure_sha256": "ba44350dd423602a1772cdfc0f05dfd1b77ccf8f5f5202811fd5dec42fac2420", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-60910.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 35, "tier": "optical", "jid": "JVASP-19718", "formula": "NdSe", "properties": { "gap_mbj": 1.392, "gap_opt": 0.0, "formation_ev_atom": -1.90302, "hull_ev_atom": 0.0566, "slme_percent": 33.79, "eps_diagonal": [ 59.3291, 59.3291, 59.3291 ], "meps_diagonal": [ 222.6551, 222.7116, 222.6046 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "cubic", "n_elements": 2, "structure_sha256": "a4c885ecedcbe34e7ce17cf527be38fa4380793042a5fdc86521b1923fd2e220", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-19718.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 36, "tier": "optical", "jid": "JVASP-34458", "formula": "CuHgSBr", "properties": { "gap_mbj": 1.175, "gap_opt": 0.616, "formation_ev_atom": -0.22807, "hull_ev_atom": 0.0, "slme_percent": 33.78, "eps_diagonal": [ 6.7656, 7.9623, 9.5529 ], "meps_diagonal": [ 4.149, 5.81, 6.4035 ] }, "methods": { "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" }, "chemical_family": "chalcogenide+halide", "crystal_system": "orthorhombic", "n_elements": 4, "structure_sha256": "7441501f97edc27188fcbe716697640ccb12a9ff27b2854cc4ad70c033166d24", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-34458.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 37, "tier": "optical", "jid": "JVASP-8010", "formula": "BaTe", "properties": { "gap_mbj": 1.175, "gap_opt": 0.768, "formation_ev_atom": -1.74294, "hull_ev_atom": 0.0823, "slme_percent": 33.78, "eps_diagonal": [ 9.2027, 9.2027, 9.2027 ], "meps_diagonal": [ 8.2954, 8.2953, 8.2952 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "cubic", "n_elements": 2, "structure_sha256": "cf85c4ba479820281017ea377ed17e07e33b4339564c55e2810dd0fc04846579", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-8010.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 38, "tier": "optical", "jid": "JVASP-96736", "formula": "Si", "properties": { "gap_mbj": 1.181, "gap_opt": 0.704, "formation_ev_atom": 2e-05, "hull_ev_atom": 0.0048, "slme_percent": 33.76, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 10.7978, 10.7995, 10.9134 ] }, "methods": { "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" }, "chemical_family": "other", "crystal_system": "cubic", "n_elements": 1, "structure_sha256": "258d1ae25a4a9842b969c3cc4998e4797397da8f2436d8ee3155983c3ee876b7", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-96736.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 39, "tier": "optical", "jid": "JVASP-2703", "formula": "Na3Sb", "properties": { "gap_mbj": 1.395, "gap_opt": 0.51, "formation_ev_atom": -0.49852, "hull_ev_atom": 0.0, "slme_percent": 33.75, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 6.0026, 6.0027, 6.2762 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "hexagonal", "n_elements": 2, "structure_sha256": "d81d5f7cec55d5676b7ddd273643a06afa83dd38a42baee2d14c6e9093b84d96", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-2703.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 40, "tier": "optical", "jid": "JVASP-9744", "formula": "TlAgTe", "properties": { "gap_mbj": 1.189, "gap_opt": 0.694, "formation_ev_atom": -0.20327, "hull_ev_atom": 0.0061, "slme_percent": 33.73, "eps_diagonal": [ 20.1422, 17.1321, 18.3593 ], "meps_diagonal": [ 12.9283, 11.7312, 13.1278 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "orthorhombic", "n_elements": 3, "structure_sha256": "625a52880fe7cc7fe23f2c02f77653756043783c50c6c1ccae5b0fb726bb73d6", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-9744.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 41, "tier": "optical", "jid": "JVASP-135201", "formula": "SnI2", "properties": { "gap_mbj": 1.191, "gap_opt": 0.605, "formation_ev_atom": -0.43454, "hull_ev_atom": 0.0315, "slme_percent": 33.72, "eps_diagonal": [ 10.8325, 11.0029, 10.5403 ], "meps_diagonal": [ 8.3895, 8.444, 8.2766 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "triclinic", "n_elements": 2, "structure_sha256": "a8beb1e982d3d859b1153633e24f09f65c0eb5f4a4925c401bbe1fe8ee50cced", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-135201.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 42, "tier": "optical", "jid": "JVASP-8765", "formula": "Rb3Sb", "properties": { "gap_mbj": 1.398, "gap_opt": 0.707, "formation_ev_atom": -0.46058, "hull_ev_atom": 0.0, "slme_percent": 33.71, "eps_diagonal": [ 8.0292, 8.0292, 8.0292 ], "meps_diagonal": [ 5.8447, 5.777, 5.7607 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "cubic", "n_elements": 2, "structure_sha256": "465ff2b9c3c8fd42cff6c2571475a11ef17fb6ca1c3291c86fecc5251e773bd6", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-8765.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 43, "tier": "optical", "jid": "JVASP-22732", "formula": "CsK2Bi", "properties": { "gap_mbj": 1.398, "gap_opt": 0.62, "formation_ev_atom": -0.49205, "hull_ev_atom": 0.0, "slme_percent": 33.71, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 4.6361, 4.6361, 4.6361 ] }, "methods": { "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" }, "chemical_family": "other", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "22642aa2a963fec7aa5e16eaf0ce21679b0d91072a114ca8f7a8249b0c5a867d", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-22732.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 44, "tier": "optical", "jid": "JVASP-161661", "formula": "Si", "properties": { "gap_mbj": 1.192, "gap_opt": 0.739, "formation_ev_atom": -0.00475, "hull_ev_atom": 0.0, "slme_percent": 33.71, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 10.8123, 10.8123, 10.8122 ] }, "methods": { "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" }, "chemical_family": "other", "crystal_system": "cubic", "n_elements": 1, "structure_sha256": "73fd048f5d9970c37d82a775c6e040f78b7fe7782ae53eba833ef93c78e21acc", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-161661.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 45, "tier": "optical", "jid": "JVASP-3087", "formula": "YbZn2As2", "properties": { "gap_mbj": 1.32, "gap_opt": 0.436, "formation_ev_atom": -0.7204, "hull_ev_atom": 0.0042, "slme_percent": 33.71, "eps_diagonal": [ 16.5578, 16.5578, 13.6412 ], "meps_diagonal": [ 10.1796, 10.1796, 9.5565 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "9e37c9a47258392a327439e719bf0bbf9723da75c8d3ef5f94d284718d11c40d", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-3087.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 46, "tier": "optical", "jid": "JVASP-178151", "formula": "Si", "properties": { "gap_mbj": 1.192, "gap_opt": 0.739, "formation_ev_atom": -0.00475, "hull_ev_atom": 0.0, "slme_percent": 33.7, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 10.8133, 10.8133, 10.8132 ] }, "methods": { "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" }, "chemical_family": "other", "crystal_system": "cubic", "n_elements": 1, "structure_sha256": "0255fa4ce9a76960c3fc395332df9e18497195772a199c3cc11823becb61accb", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-178151.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 47, "tier": "optical", "jid": "JVASP-91697", "formula": "BaZnAsF", "properties": { "gap_mbj": 1.203, "gap_opt": 0.225, "formation_ev_atom": -1.99236, "hull_ev_atom": 0.0, "slme_percent": 33.66, "eps_diagonal": [ 9.8196, 9.8196, 7.5103 ], "meps_diagonal": [ 7.2077, 7.2077, 6.0661 ] }, "methods": { "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" }, "chemical_family": "halide+pnictide", "crystal_system": "tetragonal", "n_elements": 4, "structure_sha256": "120432881dba79138460481449c7083415c21dc700cd810cda8f376dc052ad12", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-91697.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 48, "tier": "optical", "jid": "JVASP-69348", "formula": "BaZnCl2", "properties": { "gap_mbj": 1.113, "gap_opt": 1.144, "formation_ev_atom": -1.65001, "hull_ev_atom": 0.0, "slme_percent": 33.65, "eps_diagonal": [ 6.5589, 6.5589, 5.3375 ], "meps_diagonal": [ 6.7518, 6.7521, 4.9601 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "1d4927e4680326266ad03de0ba151a986fb260f77be4dc83f0d771ffba4d513b", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-69348.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 49, "tier": "optical", "jid": "JVASP-8141", "formula": "SrZn2As2", "properties": { "gap_mbj": 1.113, "gap_opt": 0.218, "formation_ev_atom": -0.70802, "hull_ev_atom": 0.0536, "slme_percent": 33.65, "eps_diagonal": [ 16.719, 16.719, 13.2167 ], "meps_diagonal": [ 10.2503, 10.2503, 9.5158 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "e17286ccd3c87f1001f21af4deac3847342524fd76642d0b2046fcfafd5e6688", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-8141.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 50, "tier": "optical", "jid": "JVASP-149903", "formula": "TiAgF6", "properties": { "gap_mbj": 1.208, "gap_opt": 0.177, "formation_ev_atom": -2.62883, "hull_ev_atom": 0.0599, "slme_percent": 33.63, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 3.0683, 2.773, 2.8425 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "triclinic", "n_elements": 3, "structure_sha256": "526784b9d83c2f408265ca48b5b852dd6a28365dcb1be71f26b8f6a8f104a9ff", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-149903.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 51, "tier": "optical", "jid": "JVASP-35908", "formula": "KCdAs", "properties": { "gap_mbj": 1.407, "gap_opt": 0.257, "formation_ev_atom": -0.47727, "hull_ev_atom": 0.0, "slme_percent": 33.61, "eps_diagonal": [ 16.4802, 16.4802, 10.2233 ], "meps_diagonal": [ 7.817, 7.817, 6.9361 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "2177d2297facabf53cdd1d35196a0be899161cea64bb8d5e9088e612df4eb4fb", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-35908.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 52, "tier": "optical", "jid": "JVASP-3216", "formula": "NaZnAs", "properties": { "gap_mbj": 1.406, "gap_opt": 0.458, "formation_ev_atom": -0.44891, "hull_ev_atom": 0.0, "slme_percent": 33.61, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 8.6206, 8.6206, 7.5944 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "6eff794b6064d373c472691b01b85bb799498fbd578b56a1ed5897d9ec271021", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-3216.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 53, "tier": "optical", "jid": "JVASP-36879", "formula": "TlGeBr3", "properties": { "gap_mbj": 1.213, "gap_opt": 1.012, "formation_ev_atom": -0.69922, "hull_ev_atom": 0.011, "slme_percent": 33.6, "eps_diagonal": [ 7.0239, 7.1057, 7.0316 ], "meps_diagonal": [ 5.2616, 5.3202, 5.2663 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "monoclinic", "n_elements": 3, "structure_sha256": "fc50fa064d6898b9d2a192e573fe4f1e3fcef9a635b0289024437554f6741358", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-36879.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 54, "tier": "optical", "jid": "JVASP-109250", "formula": "Rb2TlInI6", "properties": { "gap_mbj": 1.217, "gap_opt": 0.69, "formation_ev_atom": -0.91872, "hull_ev_atom": 0.0, "slme_percent": 33.58, "eps_diagonal": [ 6.2899, 6.2899, 6.2899 ], "meps_diagonal": [ 4.6588, 4.6384, 4.6361 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "0584aae62e4bd81fc8342956d38a0226a539b3a85dde78f85a4dc7cfb2c274d8", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-109250.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 55, "tier": "optical", "jid": "JVASP-109006", "formula": "Rb3TlI6", "properties": { "gap_mbj": 1.218, "gap_opt": 0.548, "formation_ev_atom": -0.94939, "hull_ev_atom": 0.0, "slme_percent": 33.57, "eps_diagonal": [ 4.8345, 4.8345, 4.8345 ], "meps_diagonal": [ 3.7008, 3.7007, 3.7043 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "35eaa1a25f8900bfb84ec0cf83fe2c486c0f84068e706db710cd746759068784", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-109006.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 56, "tier": "optical", "jid": "JVASP-36238", "formula": "MgTe", "properties": { "gap_mbj": 1.41, "gap_opt": 0.607, "formation_ev_atom": -0.89206, "hull_ev_atom": 0.0299, "slme_percent": 33.57, "eps_diagonal": [ 8.9761, 8.9761, 8.9761 ], "meps_diagonal": [ 7.2564, 7.2564, 7.2564 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "cubic", "n_elements": 2, "structure_sha256": "37ec487cc632b8379a55a6344c867e1e71eefbea29b652ae34d984b07a69a186", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-36238.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 57, "tier": "optical", "jid": "JVASP-3762", "formula": "K2PdBr4", "properties": { "gap_mbj": 1.221, "gap_opt": 1.306, "formation_ev_atom": -1.2222, "hull_ev_atom": 0.0, "slme_percent": 33.55, "eps_diagonal": [ 4.5617, 4.5617, 3.029 ], "meps_diagonal": [ 4.0218, 4.0221, 2.5343 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "9db410fef2490008f438d7e81c39dcdd706d62e923fdcf1fcf172748c6181105", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-3762.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 58, "tier": "optical", "jid": "JVASP-19806", "formula": "PrSe", "properties": { "gap_mbj": 1.411, "gap_opt": 0.0, "formation_ev_atom": -1.90899, "hull_ev_atom": 0.0715, "slme_percent": 33.54, "eps_diagonal": [ 57.5076, 57.5076, 57.5076 ], "meps_diagonal": [ 232.7583, 232.7964, 232.6474 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "cubic", "n_elements": 2, "structure_sha256": "ca409c47f4d6d35e9f7f928c11c49891bb0a428ad44937e53865f19da4741b3a", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-19806.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 59, "tier": "optical", "jid": "JVASP-35506", "formula": "Sr4Bi2O", "properties": { "gap_mbj": 1.309, "gap_opt": 0.928, "formation_ev_atom": -1.63235, "hull_ev_atom": 0.0857, "slme_percent": 33.54, "eps_diagonal": [ 11.002, 11.002, 9.4307 ], "meps_diagonal": [ 8.5932, 8.5929, 7.8568 ] }, "methods": { "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" }, "chemical_family": "oxide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "f5353a8d9c88f8016133201d4f80c7511adb93e0a6e022d3ffadc7aa9c91d776", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-35506.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 60, "tier": "optical", "jid": "JVASP-104498", "formula": "NaCaSb", "properties": { "gap_mbj": 1.225, "gap_opt": 0.86, "formation_ev_atom": -0.60225, "hull_ev_atom": 0.0, "slme_percent": 33.53, "eps_diagonal": [ 11.3896, 11.3896, 11.3896 ], "meps_diagonal": [ 9.0074, 8.993, 9.0706 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "9dcf524e9298f4b25f4deacd511a65835de5de48a776316a02f4268a78af3d19", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-104498.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 61, "tier": "optical", "jid": "JVASP-7640", "formula": "KZnSb", "properties": { "gap_mbj": 1.224, "gap_opt": 0.269, "formation_ev_atom": -0.45403, "hull_ev_atom": 0.0046, "slme_percent": 33.53, "eps_diagonal": [ 23.0648, 23.0648, 5.3503 ], "meps_diagonal": [ 9.3692, 9.3694, 4.5329 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "hexagonal", "n_elements": 3, "structure_sha256": "ba09fb90df8e1dc5acc2c5afca5407c59414931a232d3bf53a3009211cadcaff", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-7640.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 62, "tier": "optical", "jid": "JVASP-2994", "formula": "CaMg2Sb2", "properties": { "gap_mbj": 1.227, "gap_opt": 0.901, "formation_ev_atom": -0.79933, "hull_ev_atom": 0.071, "slme_percent": 33.51, "eps_diagonal": [ 10.7348, 10.7348, 11.2099 ], "meps_diagonal": [ 9.117, 9.117, 9.555 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "0e64417bb669512d745fca2a83ceb838942ed314cec66527937040661b77e7cf", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-2994.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 63, "tier": "optical", "jid": "JVASP-38128", "formula": "K2BrCl6F", "properties": { "gap_mbj": 1.228, "gap_opt": 1.028, "formation_ev_atom": -0.83896, "hull_ev_atom": 0.0, "slme_percent": 33.5, "eps_diagonal": [ 13.7694, 13.7694, 13.7694 ], "meps_diagonal": [ 11.6288, 11.6239, 11.6274 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "020d7b6087e7a0062c211332a1d08d2d631f42d41279056f766efccf5dba6410", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-38128.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 64, "tier": "optical", "jid": "JVASP-36926", "formula": "InSnBr3", "properties": { "gap_mbj": 1.415, "gap_opt": 1.305, "formation_ev_atom": -0.7289, "hull_ev_atom": 0.0073, "slme_percent": 33.5, "eps_diagonal": [ 6.4278, 6.4276, 6.4122 ], "meps_diagonal": [ 4.9668, 4.965, 4.9502 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "7a59edb155bdb835b721fceb589dedd6ef22f36caad315070bc178706a59ce4e", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-36926.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 65, "tier": "optical", "jid": "JVASP-110084", "formula": "AgPbF6", "properties": { "gap_mbj": 1.305, "gap_opt": 0.253, "formation_ev_atom": -1.66994, "hull_ev_atom": 0.0, "slme_percent": 33.47, "eps_diagonal": [ 5.9225, 4.828, 5.2184 ], "meps_diagonal": [ 2.8357, 2.4883, 2.8262 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "triclinic", "n_elements": 3, "structure_sha256": "956f257b0de3cf692c2958f12f8a1594a38a60aa21bcf59d8110713e0ebac2b4", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-110084.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 66, "tier": "optical", "jid": "JVASP-115145", "formula": "InI", "properties": { "gap_mbj": 1.233, "gap_opt": 1.021, "formation_ev_atom": -0.49526, "hull_ev_atom": 0.0285, "slme_percent": 33.47, "eps_diagonal": [ 6.8854, 9.0005, 6.8221 ], "meps_diagonal": [ 6.026, 7.5906, 5.979 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "hexagonal", "n_elements": 2, "structure_sha256": "fb3a99745cc842c2a6171119b8f6f2dd7391a6334054d018b16330822cde3fd4", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-115145.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 67, "tier": "optical", "jid": "JVASP-10118", "formula": "NaAgF4", "properties": { "gap_mbj": 1.418, "gap_opt": 1.4, "formation_ev_atom": -1.82043, "hull_ev_atom": 0.0, "slme_percent": 33.46, "eps_diagonal": [ 3.475, 3.5494, 3.9664 ], "meps_diagonal": [ 3.0263, 3.1022, 3.5269 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "e45a40351c0255bb24c2dc0237525b138c1525bced8e477a8be91ce54fc91efa", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-10118.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 68, "tier": "optical", "jid": "JVASP-38110", "formula": "Rb2BrCl6F", "properties": { "gap_mbj": 1.234, "gap_opt": 1.019, "formation_ev_atom": -0.879, "hull_ev_atom": 0.0, "slme_percent": 33.46, "eps_diagonal": [ 13.7802, 13.7802, 13.7802 ], "meps_diagonal": [ 11.4304, 11.4304, 11.4284 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "46c910b631b2f05211d31f633357a4e047d248bf534dca5e5f0ff9489dd58c7a", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-38110.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 69, "tier": "optical", "jid": "JVASP-110951", "formula": "ZnHgS2", "properties": { "gap_mbj": 1.418, "gap_opt": 0.241, "formation_ev_atom": -0.40207, "hull_ev_atom": 0.0295, "slme_percent": 33.46, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 5.7142, 5.6925, 6.1329 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "2a1e4838760f3e79b2c251f26728419458fe270edf1e4cef80bae8e962024323", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-110951.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 70, "tier": "optical", "jid": "JVASP-13803", "formula": "TlAgSe", "properties": { "gap_mbj": 1.234, "gap_opt": 0.67, "formation_ev_atom": -0.25187, "hull_ev_atom": 0.0576, "slme_percent": 33.46, "eps_diagonal": [ 17.7109, 15.1979, 15.8436 ], "meps_diagonal": [ 11.5564, 10.6644, 10.7292 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "orthorhombic", "n_elements": 3, "structure_sha256": "0a2a05316677bd0f8149f2e25f074841623aa2fd8b3b6b9ebfeb7a8451a7c8f6", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-13803.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 71, "tier": "optical", "jid": "JVASP-99413", "formula": "Na2TlAgF6", "properties": { "gap_mbj": 1.301, "gap_opt": 0.0, "formation_ev_atom": -1.93856, "hull_ev_atom": 0.0, "slme_percent": 33.44, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 2.775, 2.7751, 2.7775 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "15611a58afb6fe6152fcb393b401d4b40d583fbf7ce26480387580a7bb763bae", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-99413.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 72, "tier": "optical", "jid": "JVASP-56110", "formula": "K3Bi", "properties": { "gap_mbj": 1.238, "gap_opt": 0.419, "formation_ev_atom": -0.45999, "hull_ev_atom": 0.0044, "slme_percent": 33.44, "eps_diagonal": [ 11.5071, 11.5071, 11.5071 ], "meps_diagonal": [ 4.8791, 4.8791, 4.8792 ] }, "methods": { "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" }, "chemical_family": "other", "crystal_system": "cubic", "n_elements": 2, "structure_sha256": "a4522549cd06aaa13f6b68d94e937bc8378b2fafab60c96a610a324c91a873c7", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-56110.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 73, "tier": "optical", "jid": "JVASP-7837", "formula": "Si", "properties": { "gap_mbj": 1.106, "gap_opt": 0.56, "formation_ev_atom": 0.0143, "hull_ev_atom": 0.019, "slme_percent": 33.43, "eps_diagonal": [ 13.0561, 13.0561, 13.9534 ], "meps_diagonal": [ 10.4882, 10.4882, 11.1232 ] }, "methods": { "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" }, "chemical_family": "other", "crystal_system": "hexagonal", "n_elements": 1, "structure_sha256": "8ec6ccf1a0eff3c41ee9bc0c82f089ace9c0d9b8caa8511a2d68d9f2ba21b18a", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-7837.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 74, "tier": "optical", "jid": "JVASP-25149", "formula": "Si", "properties": { "gap_mbj": 1.106, "gap_opt": 0.56, "formation_ev_atom": 0.0143, "hull_ev_atom": 0.019, "slme_percent": 33.43, "eps_diagonal": [ 13.0561, 13.0561, 13.9534 ], "meps_diagonal": [ 10.4882, 10.4882, 11.1231 ] }, "methods": { "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" }, "chemical_family": "other", "crystal_system": "hexagonal", "n_elements": 1, "structure_sha256": "6806eac610585401cfe8d13f38d590dbd253e2bb99a51a80e7ff4e87a9668c13", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-25149.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 75, "tier": "optical", "jid": "JVASP-106669", "formula": "K2CoF6", "properties": { "gap_mbj": 1.422, "gap_opt": 0.0, "formation_ev_atom": -2.45753, "hull_ev_atom": 0.026, "slme_percent": 33.39, "eps_diagonal": [ 3.1697, 3.1697, 3.1697 ], "meps_diagonal": [ 2.8534, 2.8531, 2.8526 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "00f86705beeeafb8ef89d29dda70fd2be2c0aa9dca2c63a720c3afc8c4a4d9ba", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-106669.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 76, "tier": "optical", "jid": "JVASP-2547", "formula": "Na2AgSb", "properties": { "gap_mbj": 1.425, "gap_opt": 0.756, "formation_ev_atom": -0.39531, "hull_ev_atom": 0.0, "slme_percent": 33.37, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 9.3091, 8.6768, 8.0244 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "orthorhombic", "n_elements": 3, "structure_sha256": "902cc0d58d55dccf93fe03a5a54761f05e7e8f2e3f7f6ff81cf6f95070e63e3e", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-2547.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 77, "tier": "optical", "jid": "JVASP-106637", "formula": "K2NaPdF6", "properties": { "gap_mbj": 1.424, "gap_opt": 0.409, "formation_ev_atom": -2.41898, "hull_ev_atom": 0.0, "slme_percent": 33.37, "eps_diagonal": [ 3.2676, 3.3138, 3.3808 ], "meps_diagonal": [ 2.3622, 2.343, 2.3153 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "tetragonal", "n_elements": 4, "structure_sha256": "a231fc7a14621b1cde2a92b6f3ae7113d955fc0ca7d7ac128d1035b2598715e9", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-106637.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 78, "tier": "optical", "jid": "JVASP-5815", "formula": "Ga2PdI8", "properties": { "gap_mbj": 1.248, "gap_opt": 0.999, "formation_ev_atom": -0.38653, "hull_ev_atom": 0.0, "slme_percent": 33.35, "eps_diagonal": [ 6.407, 6.8667, 7.1372 ], "meps_diagonal": [ 5.4271, 6.4193, 6.4636 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "monoclinic", "n_elements": 3, "structure_sha256": "11369fc97cf2770a006c32515218231d3d9e184b496dd292e54d7745293065a2", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-5815.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 79, "tier": "optical", "jid": "JVASP-150048", "formula": "AgSnF6", "properties": { "gap_mbj": 1.426, "gap_opt": 0.385, "formation_ev_atom": -2.0209, "hull_ev_atom": 0.0, "slme_percent": 33.34, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 2.0437, 2.3233, 2.4189 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "triclinic", "n_elements": 3, "structure_sha256": "ed70e4cb0a72dae8e44eb44d20922cac50a6c4277c6fd5d82abb26f3354a64e3", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-150048.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 80, "tier": "optical", "jid": "JVASP-7974", "formula": "InSe", "properties": { "gap_mbj": 1.426, "gap_opt": 0.23, "formation_ev_atom": -0.50463, "hull_ev_atom": 0.0891, "slme_percent": 33.34, "eps_diagonal": [ 8.7653, 8.7653, 15.2945 ], "meps_diagonal": [ 6.4462, 6.4462, 7.3591 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "hexagonal", "n_elements": 2, "structure_sha256": "72ef91c2515a6d311453eba79cbd8baa3c1e8df3983c8faeebb2d349b6e97e6e", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-7974.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 81, "tier": "optical", "jid": "JVASP-15071", "formula": "TmSe", "properties": { "gap_mbj": 1.427, "gap_opt": 0.0, "formation_ev_atom": -1.72396, "hull_ev_atom": 0.0499, "slme_percent": 33.32, "eps_diagonal": [ 65.462, 65.462, 65.462 ], "meps_diagonal": [ 121.7202, 118.2543, 122.3601 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "cubic", "n_elements": 2, "structure_sha256": "9c744cd71aade5aef92d9796e90630a241e4b01441de33a2d2c6e006bd4a17c6", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-15071.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 82, "tier": "optical", "jid": "JVASP-106909", "formula": "K2GaHgF6", "properties": { "gap_mbj": 1.253, "gap_opt": 0.0, "formation_ev_atom": -2.45761, "hull_ev_atom": 0.0, "slme_percent": 33.31, "eps_diagonal": [ 2.7192, 2.7192, 2.7192 ], "meps_diagonal": [ 2.1317, 2.1316, 2.1324 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "2187b13ab4a6b02ba203e4d8f3c7a6b37b5b6fdd0d914f4114a17e679be1a7dd", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-106909.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 83, "tier": "optical", "jid": "JVASP-3957", "formula": "Rb2PtI6", "properties": { "gap_mbj": 1.102, "gap_opt": 0.424, "formation_ev_atom": -0.83094, "hull_ev_atom": 0.0, "slme_percent": 33.31, "eps_diagonal": [ 7.6797, 7.6797, 7.6797 ], "meps_diagonal": [ 6.0513, 6.0511, 6.0534 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "62af13f33c1bf8525e28055672230be631e6bc92154c687601e289736f915170", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-3957.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 84, "tier": "optical", "jid": "JVASP-3141", "formula": "YbMg2Sb2", "properties": { "gap_mbj": 1.255, "gap_opt": 0.791, "formation_ev_atom": -0.78642, "hull_ev_atom": 0.0, "slme_percent": 33.3, "eps_diagonal": [ 11.069, 11.0691, 11.3479 ], "meps_diagonal": [ 8.8444, 8.8444, 9.1735 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "219e221896ae2d285d597814104db6603b32642d9ce01f2050f38ba6782ce8d3", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-3141.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 85, "tier": "optical", "jid": "JVASP-8200", "formula": "ZnTe", "properties": { "gap_mbj": 1.292, "gap_opt": 0.298, "formation_ev_atom": -0.33119, "hull_ev_atom": 0.0688, "slme_percent": 33.3, "eps_diagonal": [ 12.1649, 12.1649, 18.1373 ], "meps_diagonal": [ 8.9818, 8.9817, 10.7149 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "hexagonal", "n_elements": 2, "structure_sha256": "44227dc60e27d93a4a0957b20643c181fe6e74785ca224e8764df5c35cc1b3ea", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-8200.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 86, "tier": "optical", "jid": "JVASP-4331", "formula": "Na3As", "properties": { "gap_mbj": 1.289, "gap_opt": 0.228, "formation_ev_atom": -0.49061, "hull_ev_atom": 0.0003, "slme_percent": 33.28, "eps_diagonal": [ 14.5768, 14.5768, 10.6285 ], "meps_diagonal": [ 5.6921, 5.6921, 5.8983 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "hexagonal", "n_elements": 2, "structure_sha256": "9af1bd4339a52222b9b202547182ad449a895fd1c73efe4f7002a7734454bf85", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-4331.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 87, "tier": "optical", "jid": "JVASP-32828", "formula": "SnI4", "properties": { "gap_mbj": 1.26, "gap_opt": 0.517, "formation_ev_atom": -0.29114, "hull_ev_atom": 0.0, "slme_percent": 33.27, "eps_diagonal": [ 7.5596, 7.5596, 7.5596 ], "meps_diagonal": [ 5.1901, 5.1917, 5.1916 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 2, "structure_sha256": "aba565703290018920b87752d8601c9715cdbe166b70acf25772ea95601e66ff", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-32828.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 88, "tier": "optical", "jid": "JVASP-69329", "formula": "Ba2BiBr", "properties": { "gap_mbj": 1.287, "gap_opt": 0.939, "formation_ev_atom": -1.48342, "hull_ev_atom": 0.0, "slme_percent": 33.26, "eps_diagonal": [ 9.8422, 9.8422, 9.8422 ], "meps_diagonal": [ 8.9493, 8.9489, 8.9487 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 3, "structure_sha256": "e9694b208358b3bbb66caa64f27b1210d0d274c07534db15771fe7a01ca929a4", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-69329.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 89, "tier": "optical", "jid": "JVASP-56484", "formula": "CuBr", "properties": { "gap_mbj": 1.287, "gap_opt": 0.356, "formation_ev_atom": -0.14588, "hull_ev_atom": 0.0635, "slme_percent": 33.26, "eps_diagonal": [ 7.8589, 7.8589, 7.8589 ], "meps_diagonal": [ 5.69, 5.69, 5.69 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 2, "structure_sha256": "2302a2f7b3c27aeb33c85dabf5124fbcc1bcc2cc0591bb8caa09c91ee996a3fb", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-56484.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 90, "tier": "optical", "jid": "JVASP-3009", "formula": "CaZn2As2", "properties": { "gap_mbj": 1.261, "gap_opt": 0.405, "formation_ev_atom": -0.69868, "hull_ev_atom": 0.0828, "slme_percent": 33.26, "eps_diagonal": [ 15.7325, 15.7325, 13.4852 ], "meps_diagonal": [ 10.2317, 10.2316, 10.1214 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "2038093660e6b737ade6f69042a41f7da39b3315f39bfc6e1d5b1aa6c1a2641d", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-3009.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 91, "tier": "optical", "jid": "JVASP-99528", "formula": "Na2GaHgF6", "properties": { "gap_mbj": 1.263, "gap_opt": 0.0, "formation_ev_atom": -2.23886, "hull_ev_atom": 0.0, "slme_percent": 33.25, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 1.9925, 1.9924, 1.9925 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "cubic", "n_elements": 4, "structure_sha256": "50154999437111a3dc16d1c6dea8e106c666c3bf8d22bcfcd3f3145ac11c7ead", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-99528.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 92, "tier": "optical", "jid": "JVASP-12887", "formula": "K2PtI6", "properties": { "gap_mbj": 1.264, "gap_opt": 0.86, "formation_ev_atom": -0.80561, "hull_ev_atom": 0.0, "slme_percent": 33.24, "eps_diagonal": [ 9.5171, 9.5171, 7.2206 ], "meps_diagonal": [ 8.8484, 8.8483, 5.6042 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "tetragonal", "n_elements": 3, "structure_sha256": "437878e12b13ea2442c036906bfe4fd8dda71ffbfe323229c254988c75851b39", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-12887.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 93, "tier": "optical", "jid": "JVASP-2997", "formula": "SrMg2Sb2", "properties": { "gap_mbj": 1.435, "gap_opt": 1.068, "formation_ev_atom": -0.83997, "hull_ev_atom": 0.0354, "slme_percent": 33.24, "eps_diagonal": [ 10.3198, 10.3198, 10.4698 ], "meps_diagonal": [ 8.6208, 8.6208, 8.8133 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "trigonal", "n_elements": 3, "structure_sha256": "f07c6920aac05c192128064ff02ae9115bdca30b264b6331ae5d6ed18d825192", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-2997.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 94, "tier": "optical", "jid": "JVASP-149224", "formula": "ZnTe", "properties": { "gap_mbj": 1.275, "gap_opt": 0.218, "formation_ev_atom": -0.34057, "hull_ev_atom": 0.0641, "slme_percent": 33.24, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 9.1725, 9.1796, 10.9289 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "hexagonal", "n_elements": 2, "structure_sha256": "55a998b4cbe0e1abf67fd06ba18bb723310bfc6e483a2b3a8b5bbceafdeb5e75", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-149224.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 95, "tier": "optical", "jid": "JVASP-149367", "formula": "ZnTe", "properties": { "gap_mbj": 1.275, "gap_opt": 0.217, "formation_ev_atom": -0.34057, "hull_ev_atom": 0.0641, "slme_percent": 33.24, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 9.1734, 9.1793, 10.9292 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "hexagonal", "n_elements": 2, "structure_sha256": "31d0dac1b33d5a93d5e4decd70cadc4aa3f56e608d817400f7a4c4a5a3e7cfdb", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-149367.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 96, "tier": "optical", "jid": "JVASP-1002", "formula": "Si", "properties": { "gap_mbj": 1.277, "gap_opt": 0.731, "formation_ev_atom": -0.0, "hull_ev_atom": 0.0047, "slme_percent": 33.23, "eps_diagonal": [ 13.4865, 13.4865, 13.4865 ], "meps_diagonal": [ 10.7409, 10.741, 10.741 ] }, "methods": { "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" }, "chemical_family": "other", "crystal_system": "cubic", "n_elements": 1, "structure_sha256": "8873fcc4c72e7adf0e898dd8894df2a4a34fef772a07527a29bb5419c162dd0d", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-1002.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 97, "tier": "optical", "jid": "JVASP-24792", "formula": "Si", "properties": { "gap_mbj": 1.277, "gap_opt": 0.731, "formation_ev_atom": 0.0, "hull_ev_atom": 0.0047, "slme_percent": 33.23, "eps_diagonal": [ null, null, null ], "meps_diagonal": [ 10.7311, 10.7311, 10.731 ] }, "methods": { "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" }, "chemical_family": "other", "crystal_system": "cubic", "n_elements": 1, "structure_sha256": "8ced8817b04eee3dd8f39c81899d567609ad14eac2e75cdaf64d265d1f17a186", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-24792.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 98, "tier": "optical", "jid": "JVASP-25144", "formula": "P", "properties": { "gap_mbj": 1.281, "gap_opt": 0.056, "formation_ev_atom": -0.0, "hull_ev_atom": 0.0, "slme_percent": 33.22, "eps_diagonal": [ 13.9298, 37.6098, 11.696 ], "meps_diagonal": [ 9.6362, 9.8927, 8.2902 ] }, "methods": { "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" }, "chemical_family": "pnictide", "crystal_system": "orthorhombic", "n_elements": 1, "structure_sha256": "a4d3d81c47639f5ebef77cabda911c87d565f04c242e3f2cd098d6bc8aed225f", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-25144.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 99, "tier": "optical", "jid": "JVASP-185703", "formula": "Zn2S", "properties": { "gap_mbj": 1.442, "gap_opt": 0.992, "formation_ev_atom": -0.3553, "hull_ev_atom": 0.0, "slme_percent": 33.09, "eps_diagonal": [ 7.851, 7.7608, 12.2521 ], "meps_diagonal": [ 7.0839, 7.143, 8.7551 ] }, "methods": { "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" }, "chemical_family": "chalcogenide", "crystal_system": "triclinic", "n_elements": 2, "structure_sha256": "ed8383affbb32098e2b6d951311d381b3d9fa5cb1e04042c91fad6a8880ab665", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-185703.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." }, { "rank": 100, "tier": "optical", "jid": "JVASP-31179", "formula": "Na2HF4", "properties": { "gap_mbj": 1.448, "gap_opt": 1.276, "formation_ev_atom": -2.1247, "hull_ev_atom": 0.0, "slme_percent": 33.04, "eps_diagonal": [ 1.8486, 3.9634, 2.3543 ], "meps_diagonal": [ 1.5113, 2.092, 1.6998 ] }, "methods": { "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" }, "chemical_family": "halide", "crystal_system": "monoclinic", "n_elements": 3, "structure_sha256": "f6e695e6a6e2c9855c6c5948e411d70a9da6e83ea66d7c690bad1b68b9d6218e", "url": "https://www.ctcms.nist.gov/~knc6/jsmol/JVASP-31179.html", "selection_reason": "Gap and hull criteria plus reported SLME threshold; ordered by SLME descending, hull and gap distance", "evidence_kind": "observed_data_and_computed_result", "not_verified": "No experimental device efficiency, synthesis feasibility, optical-condition equivalence or new-material discovery is established." } ] }, "candidate_lists_limit": 100, "sensitivity": [ { "gap_min": 0.8, "gap_max": 2.2, "hull_max": 0.0, "slme_min": 10, "gap_count": 2561, "stability_count": 216, "optical_count": 216, "top10_jids": [ "JVASP-12913", "JVASP-3951", "JVASP-8125", "JVASP-102790", "JVASP-35067", "JVASP-99962", "JVASP-109475", "JVASP-65769", "JVASP-14049", "JVASP-59035" ], "top10_overlap_with_configured_optical": { "numerator": 8, "denominator": 12, "percent": 66.666667 } }, { "gap_min": 0.8, "gap_max": 2.2, "hull_max": 0.05, "slme_min": 10, "gap_count": 2561, "stability_count": 347, "optical_count": 347, "top10_jids": [ "JVASP-12913", "JVASP-3951", "JVASP-8125", "JVASP-7827", "JVASP-19759", "JVASP-102790", "JVASP-35067", "JVASP-99962", "JVASP-109475", "JVASP-65769" ], "top10_overlap_with_configured_optical": { "numerator": 10, "denominator": 10, "percent": 100.0 } }, { "gap_min": 0.8, "gap_max": 2.2, "hull_max": 0.1, "slme_min": 10, "gap_count": 2561, "stability_count": 415, "optical_count": 415, "top10_jids": [ "JVASP-12913", "JVASP-3951", "JVASP-8125", "JVASP-7827", "JVASP-19759", "JVASP-102790", "JVASP-35067", "JVASP-99962", "JVASP-109475", "JVASP-65769" ], "top10_overlap_with_configured_optical": { "numerator": 10, "denominator": 10, "percent": 100.0 } }, { "gap_min": 0.8, "gap_max": 2.2, "hull_max": 0.2, "slme_min": 10, "gap_count": 2561, "stability_count": 521, "optical_count": 521, "top10_jids": [ "JVASP-12913", "JVASP-52256", "JVASP-3951", "JVASP-8125", "JVASP-7827", "JVASP-19759", "JVASP-102790", "JVASP-35067", "JVASP-99962", "JVASP-109475" ], "top10_overlap_with_configured_optical": { "numerator": 9, "denominator": 11, "percent": 81.818182 } }, { "gap_min": 1.0, "gap_max": 2.0, "hull_max": 0.0, "slme_min": 10, "gap_count": 1802, "stability_count": 155, "optical_count": 155, "top10_jids": [ "JVASP-12913", "JVASP-3951", "JVASP-8125", "JVASP-102790", "JVASP-35067", "JVASP-99962", "JVASP-109475", "JVASP-65769", "JVASP-14049", "JVASP-59035" ], "top10_overlap_with_configured_optical": { "numerator": 8, "denominator": 12, "percent": 66.666667 } }, { "gap_min": 1.0, "gap_max": 2.0, "hull_max": 0.05, "slme_min": 10, "gap_count": 1802, "stability_count": 243, "optical_count": 243, "top10_jids": [ "JVASP-12913", "JVASP-3951", "JVASP-8125", "JVASP-7827", "JVASP-19759", "JVASP-102790", "JVASP-35067", "JVASP-99962", "JVASP-109475", "JVASP-65769" ], "top10_overlap_with_configured_optical": { "numerator": 10, "denominator": 10, "percent": 100.0 } }, { "gap_min": 1.0, "gap_max": 2.0, "hull_max": 0.1, "slme_min": 10, "gap_count": 1802, "stability_count": 297, "optical_count": 297, "top10_jids": [ "JVASP-12913", "JVASP-3951", "JVASP-8125", "JVASP-7827", "JVASP-19759", "JVASP-102790", "JVASP-35067", "JVASP-99962", "JVASP-109475", "JVASP-65769" ], "top10_overlap_with_configured_optical": { "numerator": 10, "denominator": 10, "percent": 100.0 } }, { "gap_min": 1.0, "gap_max": 2.0, "hull_max": 0.2, "slme_min": 10, "gap_count": 1802, "stability_count": 367, "optical_count": 367, "top10_jids": [ "JVASP-12913", "JVASP-52256", "JVASP-3951", "JVASP-8125", "JVASP-7827", "JVASP-19759", "JVASP-102790", "JVASP-35067", "JVASP-99962", "JVASP-109475" ], "top10_overlap_with_configured_optical": { "numerator": 9, "denominator": 11, "percent": 81.818182 } }, { "gap_min": 1.2, "gap_max": 1.8, "hull_max": 0.0, "slme_min": 10, "gap_count": 1091, "stability_count": 95, "optical_count": 95, "top10_jids": [ "JVASP-12913", "JVASP-3951", "JVASP-8125", "JVASP-102790", "JVASP-35067", "JVASP-99962", "JVASP-109475", "JVASP-65769", "JVASP-14049", "JVASP-59035" ], "top10_overlap_with_configured_optical": { "numerator": 8, "denominator": 12, "percent": 66.666667 } }, { "gap_min": 1.2, "gap_max": 1.8, "hull_max": 0.05, "slme_min": 10, "gap_count": 1091, "stability_count": 152, "optical_count": 152, "top10_jids": [ "JVASP-12913", "JVASP-3951", "JVASP-8125", "JVASP-7827", "JVASP-19759", "JVASP-102790", "JVASP-35067", "JVASP-99962", "JVASP-109475", "JVASP-65769" ], "top10_overlap_with_configured_optical": { "numerator": 10, "denominator": 10, "percent": 100.0 } }, { "gap_min": 1.2, "gap_max": 1.8, "hull_max": 0.1, "slme_min": 10, "gap_count": 1091, "stability_count": 189, "optical_count": 189, "top10_jids": [ "JVASP-12913", "JVASP-3951", "JVASP-8125", "JVASP-7827", "JVASP-19759", "JVASP-102790", "JVASP-35067", "JVASP-99962", "JVASP-109475", "JVASP-65769" ], "top10_overlap_with_configured_optical": { "numerator": 10, "denominator": 10, "percent": 100.0 } }, { "gap_min": 1.2, "gap_max": 1.8, "hull_max": 0.2, "slme_min": 10, "gap_count": 1091, "stability_count": 228, "optical_count": 228, "top10_jids": [ "JVASP-12913", "JVASP-52256", "JVASP-3951", "JVASP-8125", "JVASP-7827", "JVASP-19759", "JVASP-102790", "JVASP-35067", "JVASP-99962", "JVASP-109475" ], "top10_overlap_with_configured_optical": { "numerator": 9, "denominator": 11, "percent": 81.818182 } } ], "robust_across_all12_criteria": { "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 }, "ranking_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 } }, "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." } }, "outliers": { "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": [] } }, "findings": [ { "id": "MDE-001-F1", "title": "Property coverage and band-gap distribution", "method": "All valid unique JARVIS IDs, separate computational methods, missing values retained", "evidence": "metrics / bandgap_distributions", "interpretation": "Descriptive source coverage, not an estimate of all possible materials" }, { "id": "MDE-001-F2", "title": "Reproducible photovoltaic screening candidates", "method": "Configured TB-mBJ gap, known hull and reported SLME criteria; explicit lexicographic ranking", "evidence": "candidate_lists / configuration", "interpretation": "Candidates for further research, not new materials or validated devices" }, { "id": "MDE-001-F3", "title": "Sensitivity to thresholds and missing properties", "method": "Three gap windows \u00d7 four hull thresholds; compare stage counts and top-ten membership", "evidence": "sensitivity / ranking_comparisons", "interpretation": "Cohort and ordering changes depend on coverage and chosen criteria, not probability of success" } ], "limitations": [ "Experimental public-data screening, not a new DFT calculation or physical experiment.", "TB-mBJ and optB88vdW band gaps are not pooled or treated as interchangeable.", "Formation energy is separate from energy above hull; missing hull is excluded at the stability stage.", "Hull threshold is exploratory and does not establish synthesis feasibility or finite-temperature stability.", "SLME is a reported theoretical percentage, not experimental efficiency; per-record optical thickness/temperature are not encoded or independently verified.", "Absorption spectra are not present in this bulk snapshot; dielectric diagonals are scalar descriptors, not full spectra.", "Ranking uses transparent lexicographic order, not a learned probability or arbitrary confidence score.", "Correlations are paired descriptive statistics, not causal laws. Source sampling and missingness limit comparisons.", "Polymorphs retain separate JARVIS IDs; materials are not deduplicated by formula.", "No toxicity, availability, manufacturing, environmental or economic suitability validation." ], "ai_used_for_numeric_results": false, "analysis_sha256": "1ae88ce32871d91d0ba984a557d92c84be508584ca015bf9716f0817d261eec7", "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." } ], "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": [] } }, "ingestion": { "records_seen": 93902, "valid_unique": 93902, "invalid_records": 0, "duplicates": 0, "invalid_reasons": {}, "property_anomalies": {} }, "detail_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; 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