{"id":"W2079727790","doi":"10.1007/s00269-012-0553-5","title":"Phase transitions and proton ordering in hemimorphite: new insights from single-crystal EPR experiments and DFT calculations","year":2012,"lang":"en","type":"article","venue":"Physics and Chemistry of Minerals","topic":"X-ray Diffraction in Crystallography","field":"Materials Science","cited_by":3,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Saskatchewan","funders":"Natural Sciences and Engineering Research Council of Canada; Western Canada Research Grid","keywords":"Electron paramagnetic resonance; Chemistry; Triclinic crystal system; Monoclinic crystal system; Crystallography; Spectral line; Molecule; Crystal structure; Single crystal; Density functional theory; Nuclear magnetic resonance; Computational chemistry; 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":[0.00003417299,0.0001234661,0.0001761054,0.00001933862,0.00006052354,0.00003594062,0.0000394628,0.00005022605,0.00006412215],"category_scores_gemma":[0.000008608212,0.0001246986,0.00002342417,0.00008546088,0.0001091009,0.0002813184,0.00003077151,0.00005693435,2.806262e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000009512729,"about_ca_system_score_gemma":0.00001215777,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001393215,"about_ca_topic_score_gemma":0.000003323668,"domain_scores_codex":[0.9993406,0.0000119046,0.0002010583,0.0001957779,0.000106176,0.0001444721],"domain_scores_gemma":[0.999624,0.00003199584,0.00008502285,0.0001141921,0.00002265969,0.000122186],"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":[0.00001729245,0.0003686656,0.0009643905,0.00006231065,0.000008287961,6.247906e-7,0.001212535,0.00001193341,0.9971201,0.00002667446,0.00002662623,0.000180553],"study_design_scores_gemma":[0.001319213,0.00002335798,0.0006591966,0.00005837931,0.00001866728,0.000004449029,0.0002847415,0.0001902254,0.9959548,0.0008643826,0.0004690244,0.0001535415],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9982685,0.0006212179,0.0004819824,0.00005287779,0.00002587918,0.0001558698,0.00005212474,0.00001455518,0.000327],"genre_scores_gemma":[0.998368,0.00001871021,0.001349536,0.00001312718,0.0001313662,0.00003112471,0.00003924425,0.000009834795,0.0000390519],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001301921,"threshold_uncertainty_score":0.5085061,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03197672961541737,"score_gpt":0.2806881009482815,"score_spread":0.2487113713328641,"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."}}