{"id":"W2334488559","doi":"10.1021/jp507947b","title":"Native Defects in α-Mo<sub>2</sub>C: Insights from First-Principles Calculations","year":2014,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry C","topic":"Advanced materials and composites","field":"Engineering","cited_by":28,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Fundação de Amparo à Pesquisa do Estado de Minas Gerais; Conselho Nacional de Desenvolvimento Científico e Tecnológico; Natural Sciences and Engineering Research Council of Canada; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior","keywords":"Molybdenum; Vacancy defect; Carbon fibers; Materials science; Catalysis; Inorganic chemistry; Chemical physics; Crystallography; Chemistry; Metallurgy; Organic chemistry","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00004273445,0.00009936994,0.0001771568,0.00001141602,0.00003945953,0.00001346426,0.0001499266,0.00003029964,0.000003761672],"category_scores_gemma":[0.00004270492,0.00006827556,0.00005871323,0.00007004598,0.0000305942,0.00008108737,0.00002803424,0.0001803976,0.000005576407],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004367736,"about_ca_system_score_gemma":0.000006254862,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000002728111,"about_ca_topic_score_gemma":0.000004869759,"domain_scores_codex":[0.9995394,0.00002045344,0.0001772084,0.00005011506,0.0001171191,0.00009572115],"domain_scores_gemma":[0.9994712,0.0002781235,0.00007425648,0.00009289673,0.00003700093,0.0000465368],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.000009639674,0.00002256428,0.00001116167,0.00001490604,0.0000142458,0.000001239955,0.0002487326,0.2266705,0.7728167,0.0001010028,0.0000100912,0.00007925072],"study_design_scores_gemma":[0.000210106,0.00001483059,0.001226943,0.00006661995,0.00001980291,0.000003184667,0.00002514671,0.0496405,0.9423821,0.006131928,0.0001976858,0.00008115006],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9978685,0.0001180078,0.001310024,0.00002218157,0.00003653535,0.00002416265,0.000003506396,0.0000180978,0.0005989759],"genre_scores_gemma":[0.9994431,0.00002027434,0.0000716394,0.000008760877,0.0004377046,0.000001573446,0.000001970168,0.00001249554,0.000002460732],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.17703,"threshold_uncertainty_score":0.2784196,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006535636151766984,"score_gpt":0.1994433369573415,"score_spread":0.1929077008055745,"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."}}