{"id":"W4362459705","doi":"10.1107/s205327332300116x","title":"Revisited relativistic Dirac–Hartree–Fock X-ray scattering factors. II. Chemically relevant cations and selected monovalent anions for atoms with <i>Z</i> = 3–112","year":2023,"lang":"en","type":"article","venue":"Acta Crystallographica Section A Foundations and Advances","topic":"Crystallography and Radiation Phenomena","field":"Physics and Astronomy","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"","keywords":"Hartree–Fock method; Scattering; Dirac (video compression format); X-ray; Atomic physics; Physics; Chemistry; Relativistic quantum chemistry; Quantum mechanics","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":["sts"],"consensus_categories":[],"category_scores_codex":[0.0001347842,0.0002755839,0.0002646664,0.0004465825,0.001495928,0.0001715676,0.00008793737,0.00006009428,0.00005294537],"category_scores_gemma":[0.00003353015,0.000236051,0.00009380666,0.001908142,0.0002385426,0.0006129236,0.00005375825,0.0001915458,3.333539e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002004097,"about_ca_system_score_gemma":0.00004698296,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003106492,"about_ca_topic_score_gemma":0.00003848241,"domain_scores_codex":[0.9985735,0.00003925323,0.0003678754,0.0005239246,0.0001565255,0.0003388938],"domain_scores_gemma":[0.9988511,0.0003004784,0.0002388587,0.0002254021,0.000228786,0.0001554224],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"observational","study_design_gemma":"not_applicable","study_design_scores_codex":[0.0004011469,0.001449829,0.5575408,0.000869207,0.002273972,0.000003197806,0.005342682,0.001475283,0.3468102,0.06771883,0.002780807,0.0133341],"study_design_scores_gemma":[0.003452994,0.0009036,0.4313329,0.0003714226,0.0005956625,0.000016638,0.003565936,0.004742384,0.0001305746,0.02890795,0.5243629,0.001616973],"study_design_candidate":"observational","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9744089,0.0002061896,0.02222234,0.001030542,0.0001283199,0.0008709026,0.0003290349,0.0003070206,0.0004967708],"genre_scores_gemma":[0.9963687,0.000306948,0.001394803,0.00002652282,0.0001271449,0.0002909953,0.001129388,0.0000348529,0.0003206096],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.5215821,"threshold_uncertainty_score":0.999804,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008968052031012553,"score_gpt":0.2386139402716074,"score_spread":0.2296458882405948,"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."}}