{"id":"W2172544052","doi":"10.1139/v02-014","title":"Direct-space analysis of the electronic structure of the YBa<sub>2</sub>Cu<sub>3</sub>O<sub>6</sub> and YBa<sub>2</sub>Cu<sub>3</sub>O<sub>7</sub> crystals","year":2002,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Pseudopotential; Chemistry; Electronic structure; Superconductivity; Linear combination of atomic orbitals; Atomic orbital; Electron localization function; Ab initio; Cuprate; Condensed matter physics; Crystallography; Density functional theory; Electron; Computational chemistry; Physics; Quantum mechanics","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00007827358,0.0002469777,0.0003196473,0.0004333202,0.0003841296,0.0002656117,0.0005805801,0.0002603304,0.003388949],"category_scores_gemma":[0.0003362359,0.0001258038,0.000236559,0.0004345444,0.0002978148,0.0002505687,0.0001541328,0.0002375975,0.0003073312],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004223401,"about_ca_system_score_gemma":0.0005565452,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008178273,"about_ca_topic_score_gemma":0.01069102,"domain_scores_codex":[0.9999617,0.000006489952,9.147512e-7,0.000001967452,0.00002015918,0.000008717806],"domain_scores_gemma":[0.9998724,0.00004520698,0.00001116174,0.00001501913,0.0000485587,0.00000754019],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002898151,0.0001526492,0.00445538,0.0008274738,0.0001248221,0.0006611575,0.0002206027,0.8242679,0.04172547,0.07898448,0.003123824,0.04516649],"study_design_scores_gemma":[0.00003674625,0.00006148424,0.003533525,0.0000113402,0.00001569861,0.00007715861,0.00006407657,0.9818336,0.004570646,0.008280228,0.001505655,0.000009900518],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9683975,0.0004354948,0.01584831,0.00008928306,0.00001415258,0.00002709034,0.0004560559,0.0001553919,0.01457663],"genre_scores_gemma":[0.9902757,0.0002562011,0.006517193,0.00001942551,0.000008818321,0.00004708609,0.0005217633,0.0000358559,0.002317871],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008178273,"threshold_uncertainty_score":0.01626134,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004458448824841268,"score_gpt":0.1850665112087741,"score_spread":0.1806080623839328,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}