{"id":"W1998106126","doi":"10.1039/c3dt32918f","title":"Structural and relative stabilities, electronic properties and possible reactive routing of osmium and ruthenium borides from first-principles calculations","year":2013,"lang":"en","type":"article","venue":"Dalton Transactions","topic":"Boron and Carbon Nanomaterials Research","field":"Materials Science","cited_by":41,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"","keywords":"Orthorhombic crystal system; Materials science; Ruthenium; Osmium; Boron; Electronic structure; Monoclinic crystal system; Enthalpy; Phase (matter); Crystal structure; Crystallography; Computational chemistry; Thermodynamics; Chemistry; Catalysis; Organic chemistry; Physics","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005380936,0.0005869774,0.0009862126,0.000826749,0.0008011239,0.0008771653,0.001150295,0.0008880084,0.003314347],"category_scores_gemma":[0.0004998682,0.0004890069,0.0006433903,0.0006760299,0.0005481328,0.0005979679,0.0003911593,0.0005364607,0.0003597632],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001221564,"about_ca_system_score_gemma":0.0009598666,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002127816,"about_ca_topic_score_gemma":0.004367795,"domain_scores_codex":[0.9998481,0.00002980874,0.000005279147,0.00001104916,0.00006594331,0.00003985006],"domain_scores_gemma":[0.9998477,0.00006350927,0.00001974994,0.00002115506,0.00003482342,0.00001312358],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0002729006,0.0001020381,0.001612382,0.0008349165,0.00005826842,0.0004263889,0.000222152,0.8630244,0.03948693,0.07919341,0.002054789,0.01271147],"study_design_scores_gemma":[0.00009307406,0.0001205888,0.0005954664,0.00003518916,0.00002301206,0.00004962496,0.000110749,0.9763861,0.007591023,0.01353512,0.001435947,0.00002407987],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9116291,0.001144323,0.04054298,0.0007703054,0.0000822625,0.0001739127,0.001307524,0.000419973,0.0439296],"genre_scores_gemma":[0.974095,0.00061876,0.0208318,0.00009235887,0.00001229284,0.0002678468,0.0008975994,0.0001329033,0.003051458],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003314347,"threshold_uncertainty_score":0.0110876,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02841618540793766,"score_gpt":0.2362446357101708,"score_spread":0.2078284503022332,"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."}}