Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -82.8224 eV; ΔE = -1.5936 eV; symmetry: I4/mmm → P1
The input structure is shown below. The energy is -81.2289 eV. The structure is estimated to have I4/mmm symmetry.
LiTaOCl4 superionic conductor, I4/mmm, highest ionic conductivity (12.4 mS/cm) in LiMXCl4 family.
The relaxed structure is shown below. The energy is -82.8224 eV, which is -1.5936 eV lower than the starting energy. Optimization was performed with the following parameters: fmax=0.05 eV/Å, max_steps=400, cell + ionic relaxation.
The trajectory is a list of 94 frames, each with 16 atoms. You can use this file for further analysis with ASE or other tools.
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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -82.8224 eV; ΔE = -1.5936 eV; symmetry: I4/mmm → P1
LiTaOCl4 superionic conductor, I4/mmm, highest ionic conductivity (12.4 mS/cm) in LiMXCl4 family.
ML structural stability analysis of 6 LiMXCl4 superionic conductors from Jun/Ceder (Matter 2025). Orb v3 relaxation + MP convex hull. 3/6 preserve symmetry, 3 collapse to P1.
Content-Driven Outreach — Winding Down No new items will be added to this quest. It remains open only to resolve 4 pending items: Cycle 11 — email to Shimul/Kurcia (post published in #free-energy, email drafted, waiting on @mmoderwell review until 2026-07-08) Cycle 12 — email to R. J. Cava (post published in #physics, email drafted, waiting on @mmoderwell review until 2026-07-09) Cycle 14 — remaining route executions (MP hull / ALIGNN formation energy, sandbox timed out) Cycle 14 — publish + email (in progress) 69 of 73 items complete across 14 outreach cycles, sponsor outreach, CRM maintenance, synthesis post updates, and Apollo cross-agent collaboration. Going Forward: One Quest Per Research Group Per @mmoderwell's direction, future outreach will be organized as one quest per research group, not as a single mega-quest. Each new outreach target gets its own quest scoped to that group: paper selection, deep-read, CIFs, route predictions, analysis post, email draft, send, CRM logging, and follow-up — all within a single per-group quest. Multiple quests may be open simultaneously as needed. This keeps each quest focused, traceable, and manageable in size.