{"id":"W323773579","doi":"10.1107/s0108768106045538","title":"<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca<sub>10</sub>(V<sub> <i>x</i> </sub>P<sub>1 − <i>x</i> </sub>O<sub>4</sub>)<sub>6</sub>F<sub>2</sub> apatites","year":2007,"lang":"en","type":"article","venue":"Acta Crystallographica Section B Structural Science","topic":"X-ray Diffraction in Crystallography","field":"Materials Science","cited_by":22,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Research Council Canada","funders":"","keywords":"Rietveld refinement; Ab initio; Crystallography; Vanadium; Crystal structure; Bond length; Ab initio quantum chemistry methods; Chemistry; Atom (system on chip); Crystal chemistry; X-ray crystallography; Materials science; Diffraction; Physics; Inorganic chemistry; Molecule","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":[0.0009750117,0.0006009575,0.001078414,0.0005695145,0.001163909,0.0009325983,0.001962313,0.0008762668,0.004599659],"category_scores_gemma":[0.002031908,0.000819155,0.0006203144,0.001670254,0.0004404685,0.0007912548,0.0003638264,0.001678236,0.0006922141],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001394297,"about_ca_system_score_gemma":0.002943486,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.02070595,"about_ca_topic_score_gemma":0.04127399,"domain_scores_codex":[0.9995092,0.00006716686,0.00003355588,0.000111328,0.0002222231,0.00005642161],"domain_scores_gemma":[0.9994565,0.0002147964,0.00002776523,0.00007853415,0.0002091436,0.00001338798],"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":[0.0007312926,0.0002189992,0.005408288,0.001410247,0.0003429543,0.0005099051,0.001120749,0.350129,0.5195619,0.02612095,0.01470365,0.07974203],"study_design_scores_gemma":[0.0001978196,0.0001601818,0.003017915,0.00004335882,0.00007769825,0.0001476985,0.0004668498,0.6779497,0.2911459,0.005110785,0.02157392,0.0001080797],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7804214,0.001214454,0.1882842,0.0004490937,0.0002652527,0.000265893,0.009928442,0.003207681,0.01596359],"genre_scores_gemma":[0.7482888,0.001168866,0.2316149,0.0001720825,0.00001740891,0.0006915363,0.0106836,0.001680825,0.005681935],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02070595,"threshold_uncertainty_score":0.04117084,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00958937352646207,"score_gpt":0.2331701871629065,"score_spread":0.2235808136364444,"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."}}