Theoretical studies on the structure and properties of DAT/BTNAT cocrystal under high pressure
Bibliographic record
Abstract
The structural, electronic, and absorption properties of 3,5-diamino-1H-1,2,4-triazole (DAT) and 5,5′-bis(trinitromethyl)-3,3′-azo-1H-1,2,4-triazole (BTNAT) cocrystal under hydrostatic compression of 0–100 GPa were investigated by using periodic density functional theory with dispersion correction (DFT-D). The results indicate that a structural transformation occurred at 25 GPa. The structural transformation makes the positions of the molecules rearrange in the cocrystal and improves the stability and planarity. An analysis of the band gap and density of states indicates that the DAT/BTNAT cocrystal becomes more sensitive under compression. The absorption spectra illustrate that the DAT/BTNAT cocrystal has relatively high optical activity with the increasing pressure. Our work may offer some valuable information for understanding the behavior of energetic cocrystals under high pressure.
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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 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.003 | 0.000 |
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".