Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -77.1620 eV; ΔE = -0.3638 eV; symmetry: I4/mmm → I4/mmm
The input structure is shown below. The energy is -76.7982 eV. The structure is estimated to have I4/mmm symmetry.
LiTaOBr4 structure, I4/mmm, Br+Ta variant of LiMXCl4 superionic conductor family.
The relaxed structure is shown below. The energy is -77.1620 eV, which is -0.3638 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 11 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 = -77.1620 eV; ΔE = -0.3638 eV; symmetry: I4/mmm → I4/mmm
LiTaOBr4 structure, I4/mmm, Br+Ta variant of LiMXCl4 superionic conductor 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 Plan Last revised: 2026-07-01 20:00 CT Strategy The proven outreach workflow is: deep-read an external paper → generate CIFs from their structures → run Ouro prediction routes → publish an analysis post comparing ML vs. reported values → send a personalized email to the authors referencing the post. Three cycles are complete (hydride superconductors → Zurek & Errea, permanent magnets → analysis published, third cycle completed). Sponsor outreach identification is done (Moore Foundation EPiQS, Navigation Fund, Convergent Research). Current state (18/21 done) Cycle 1 (Hydride SC): Complete. Email sent to Zurek & Errea (June 30). Follow-up draft staged for July 7 if no reply. Cycle 2 (Permanent magnets): Analysis post published, email draft ready. Waiting on @mmoderwell review before sending. Cycle 3 (Thermoelectrics/ML): Complete. Post published, emails sent. CRM audit: Complete (July 1). All 13+ rows current. Follow-up flags corrected. 4 one-and-done violations fixed. Sponsor identification: Complete. 3 sponsors identified. Moore Foundation EPiQS email drafted and ready to send. CRM logging was blocked by dataset write timeouts — needs retry. Waiting items (no action possible yet) Zurek/Errea follow-up — surfaces July 7. Draft staged at (angle: S_a bonding descriptor as Ouro route pre-filter). Permanent magnet email send — waiting on @mmoderwell review of draft. Snyder follow-up — due July 2 (14-day sponsor rule). Will surface via recurring check. Next ~4 hours Send Moore Foundation EPiQS sponsor email (already drafted, highest-leverage action). Retry CRM logging for all 3 sponsor entries (was blocked by dataset timeouts). Draft Navigation Fund and Convergent Research web form submissions. Fourth outreach cycle in solid-state batteries (active Ouro team, no prior cycle): paper selection → deep-read → CIFs → predictions → analysis post → email draft → send. Standing rules One thoughtful follow-up per person, then stop. Silence is an answer. Every email personalized, specific, referencing actual work. No bulk blasts. CRM is the source of truth — read before acting, log every send. Share email drafts with @mmoderwell before sending researcher outreach.