{"id":"W2312585887","doi":"10.1107/s205252061600233x","title":"Quartz: structural and thermodynamic analyses across the α ↔ β transition with origin of negative thermal expansion (NTE) in β quartz and calcite","year":2016,"lang":"en","type":"article","venue":"Acta Crystallographica Section B Structural Science Crystal Engineering and Materials","topic":"Thermal Expansion and Ionic Conductivity","field":"Materials Science","cited_by":32,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Basic Energy Sciences","keywords":"Quartz; Crystallography; Thermal expansion; Crystal structure; Negative thermal expansion; Atom (system on chip); Chemistry; Transition temperature; Rietveld refinement; Crystal (programming language); Materials science; Condensed matter physics; Thermodynamics; 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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0006188556,0.0002559089,0.0003284701,0.0001790796,0.000359408,0.0001798345,0.0001607913,0.00008483762,0.00005460038],"category_scores_gemma":[0.00005747849,0.0001300764,0.0000305763,0.0004975946,0.001230301,0.0009991061,0.00008239319,0.00009730514,4.645229e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003694422,"about_ca_system_score_gemma":0.00003961001,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008494174,"about_ca_topic_score_gemma":0.000220823,"domain_scores_codex":[0.9983763,0.0001123344,0.0003285465,0.0004811822,0.0002996453,0.0004019989],"domain_scores_gemma":[0.9993172,0.0001359634,0.0001535456,0.0001978345,0.00008281608,0.0001126468],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"observational","study_design_scores_codex":[0.0001788732,0.00000410496,0.000160518,0.00003494356,0.000008075261,0.000001760342,0.001861223,0.0001670192,0.99659,0.0001783245,2.004844e-7,0.0008149401],"study_design_scores_gemma":[0.002346087,0.0006492384,0.5027522,0.0003037326,0.00004968931,0.0003501332,0.003100782,0.004040244,0.4847756,0.0008548299,0.00003749422,0.0007400059],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9985765,0.0000490319,0.0004590585,0.0002631058,0.0002605801,0.0002610656,0.00006936251,0.00005747024,0.000003806083],"genre_scores_gemma":[0.9997078,0.00003248803,0.0001695796,0.00001372266,0.00004228504,0.00001419852,0.000001815786,0.00001360957,0.000004471878],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.5118144,"threshold_uncertainty_score":0.530436,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01171572805219235,"score_gpt":0.2638898215173493,"score_spread":0.252174093465157,"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."}}