The 8Li+ site in α-Al2O3: Supplemental material
Bibliographic record
Abstract
Supplemental material for The 8Li+ site in α-Al2O3 W.A. MacFarlane,1,2,3 J.K. Shenton,4,* Z. Salman,5 A. Chatzichristos,2,6,7 D.L. Cortie,8 M. Dehn,2,6 D. Fujimoto,2,3,6 V.L. Karner,1,3,5 R.F. Kiefl,2,3,6 D. Koumoulis,9 C.D.P. Levy,3 R.M.L. McFadden,1,2,3 I. McKenzie,3,10,11 G.D. Morris,3 M.R. Pearson,3 M. Stachura,3 J.O. Ticknor1,2 1Chemistry Department, University of British Columbia, Vancouver, BC, V6T 1Z1, Canada; 2Stewart Blusson Quantum Matter Institute, University of British Columbia, Vancouver, BC, V6T 1Z1, Canada; 3Triumf, Vancouver, BC, V6T 2A3 Canada; 4Scientific Computing Department, Science & Technology Facilities Council, Rutherford Appleton Laboratory, Didcot OX11 0QX, United Kingdom; 5Laboratory for Muon Spin Spectroscopy, Paul Scherrer Institute, CH-5232 Villigen PSI, Switzerland; 6Department of Physics and Astronomy, University of British Columbia, Vancouver, BC, V6T 1Z1, Canada; 7Physics Department, Khalifa University, United Arab Emirates; 8Australian Nuclear Science and Technology Organisation, Lucas Heights, New South Wales 2234, Australia; 9Center for Applied Energy Research, University of Kentucky, Lexington, KY 40511, USA ;10Department of Chemistry, Simon Fraser University, Burnaby, BC, V5A 1S6, Canada; 11Department of Physics and Astronomy, University of Waterloo, Waterloo, Ontario, N2L 3G1, Canada *For queries about the supplemental material in this repository contact J. Kane Shenton. In these notebooks we provide supplemental material for our work on understanding the site of 8Li+ in α-Al2O3, in the context of β-NMR experiments. Specifically, we provide additional information about the density functional theory calculations as well as providing the structure files for the candidate configurations. The following notebooks are provided: Candidate_sites.ipynb Containing a summary of the calculated EFG tensors and local environment of the Li ion in the configurations described in the paper. Convergence.ipynb Containing information on various tests for convergence of the DFT parameters. Pristine_Al2O3.ipynb Containing a summary of the calculations for pristine α-Al2O3, including a comparison with experimental 27Al EFG measurements. Zero_point_motion.ipynb A summary of a series of calculations exploring the energy and EFG tensor landscape around the equilibrium octahedral interstitial Li site in α-Al2O3.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.002 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.359 | 0.049 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".