{"id":"W2898578280","doi":"10.1039/c8ra07814a","title":"Crystal structures of transition metal pernitrides predicted from first principles","year":2018,"lang":"en","type":"article","venue":"RSC Advances","topic":"Semiconductor materials and devices","field":"Engineering","cited_by":17,"is_retracted":false,"has_abstract":true,"ca_institutions":"Saskatoon Medical Imaging; University of Saskatchewan","funders":"National Safety Academic Fund; Science Challenge Project; Program for Jilin University Science and Technology Innovative Research Team; Natural Sciences and Engineering Research Council of Canada; National Natural Science Foundation of China","keywords":"Transition metal; Crystal (programming language); Crystallography; Materials science; Metal; Crystal structure; Chemical physics; Nanotechnology; Chemistry; Metallurgy; Computer science; 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001225309,0.0002984324,0.0002738141,0.0002813921,0.0006923186,0.0005421271,0.0007654612,0.0008399464,0.004034365],"category_scores_gemma":[0.0003114078,0.0002428007,0.0001672129,0.0001884505,0.000281984,0.0005779818,0.0002057918,0.0006503955,0.0004582766],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006673879,"about_ca_system_score_gemma":0.0003950773,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002909008,"about_ca_topic_score_gemma":0.006290525,"domain_scores_codex":[0.9999138,0.00000654447,0.000003165988,0.00001761418,0.00004558342,0.00001330757],"domain_scores_gemma":[0.999941,0.00001477962,0.000009990653,0.00001228162,0.00001703059,0.000004852085],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0004914377,0.0002798766,0.01949309,0.002554496,0.0002190244,0.001753093,0.0004860765,0.09241188,0.5703087,0.2218132,0.03624768,0.05394144],"study_design_scores_gemma":[0.000382408,0.0005615995,0.03516567,0.0001628391,0.00009854277,0.001453132,0.0008820105,0.5704416,0.2527289,0.06800987,0.06995906,0.0001543677],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9261677,0.00122985,0.00980331,0.001207768,0.0001902846,0.00007295867,0.002511042,0.0004092453,0.05840792],"genre_scores_gemma":[0.9853083,0.0004970544,0.006738485,0.00009553559,0.00001158184,0.00008287289,0.002708169,0.00007025567,0.004487637],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004034365,"threshold_uncertainty_score":0.01349634,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01391098464791969,"score_gpt":0.2237097518373108,"score_spread":0.2097987671893911,"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."}}