{"id":"W3037751427","doi":"10.1002/qua.26356","title":"Low‐energy Sr<sub>2</sub><scp>MSbO<sub>5.5</sub></scp> (M = Ca and Sr) structures show significant distortions near oxygen vacancies","year":2020,"lang":"en","type":"article","venue":"International Journal of Quantum Chemistry","topic":"Advanced Condensed Matter Physics","field":"Physics and Astronomy","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"Canadian Light Source (Canada)","funders":"Division of Chemistry; Division of Materials Research; National Science Foundation","keywords":"Octahedron; Density functional theory; Trigonal bipyramidal molecular geometry; Crystallography; Pentagonal bipyramidal molecular geometry; Chemistry; Ion; Ab initio; Square pyramid; Tetragonal crystal system; Vacancy defect; Computational chemistry; Crystal structure","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":[0.00007694282,0.0002688781,0.0002830318,0.0002768721,0.0005470648,0.0004960963,0.0004262544,0.0004664484,0.003411392],"category_scores_gemma":[0.0001631245,0.0002695938,0.0002288822,0.0002149531,0.0004448122,0.000248192,0.0002413303,0.000317952,0.0002157551],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006563629,"about_ca_system_score_gemma":0.0003037193,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003304774,"about_ca_topic_score_gemma":0.005502394,"domain_scores_codex":[0.9999392,0.00000494728,0.000002049385,0.000007790812,0.00002327089,0.00002282978],"domain_scores_gemma":[0.9999541,0.000009156542,0.00001434844,0.000004430961,0.000009748789,0.000008259334],"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":[0.00104835,0.0001726785,0.01044858,0.0007289956,0.0001453231,0.0008300324,0.0003290262,0.05206932,0.906561,0.01365369,0.003283401,0.0107295],"study_design_scores_gemma":[0.0003813788,0.001257656,0.0785743,0.0001080971,0.000197949,0.001250025,0.00155414,0.3591532,0.5394396,0.007001561,0.01097552,0.0001066545],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9967273,0.0000874258,0.0006751546,0.00005899716,0.000004523191,0.000003041129,0.0001133198,0.0000316274,0.002298586],"genre_scores_gemma":[0.9989024,0.00003185831,0.0004612116,0.00001018217,9.925276e-7,0.000005572295,0.0002319763,0.00001138647,0.000344491],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003411392,"threshold_uncertainty_score":0.0114122,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00911422061122678,"score_gpt":0.2252287901476497,"score_spread":0.216114569536423,"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."}}