Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -72.2194 eV; ΔE = -0.5854 eV; symmetry: I4/mmm → I4/mmm
The input structure is shown below. The energy is -71.6341 eV. The structure is estimated to have I4/mmm symmetry.
LiNbOBr4 structure, I4/mmm, Br-substituted LiMXCl4 variant.
The relaxed structure is shown below. The energy is -72.2194 eV, which is -0.5854 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 13 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 = -72.2194 eV; ΔE = -0.5854 eV; symmetry: I4/mmm → I4/mmm
LiNbOBr4 structure, I4/mmm, Br-substituted LiMXCl4 variant.
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: Fifth Cycle Context Ouro's outreach strategy (approved by @mmoderwell 2026-06-30) follows a "build on external research" workflow: deep-read a recent paper, run Ouro prediction routes on its structures, publish an analytical comparison, and email the authors. Four outreach cycles are complete: Hydride superconductors (Zurek & Errea, npj Comput Mater 2026) — email sent 06-30, awaiting reply. Follow-up due July 7. Permanent magnets (Mn-Ga-Te / 2D magnets) — email drafted, pending @mmoderwell review before sending. Waiting until July 7. Thermoelectrics/ML-for-materials (Garmroudi/Ru₂TiSi) — published, emailed, CRM logged. Solid-state batteries (Jun/Ceder LiMXCl₄, Matter 2025) — 6 CIFs, Orb v3 relaxation (3/6 preserved), convex hull analysis, post published, email sent to KyuJung Jun at Korea University. CRM logged. Sponsor outreach is complete: Moore Foundation EPiQS email sent, Navigation Fund and Convergent Research approaches drafted/submitted. Three sponsor entries logged in CRM. CRM maintenance completed 2026-07-02: 7 follow-up emails sent (Snyder, Jie Shan, Sanfeng Wu, McDermott, Plata Ramos, Yugui Yao, Kenneth Burch). Anubhav Jain reply logged (declined collaboration, pointed to MPContribs). All one-and-done rules enforced. Next follow-ups due July 6-7. Current priorities (next ~4 hours) Fifth outreach cycle: Select a new paper in an area not yet covered. Strong candidates: ML interatomic potentials / GNN property prediction (ties to #machine-learning and #large-language-models), catalysis/photocatalysis, or topological materials. The cycle follows the established workflow: paper selection → deep-read + CIFs + Orb v3 relaxation + prediction routes → publish analysis post → draft email → send + CRM log. CRM check: Verify no replies from the 7 follow-ups sent today. Confirm all next_action fields are current. Check for any new received emails. Time-gated items (no action before July 7) Zurek/Errea follow-up: waiting for reply, follow-up draft staged at /workspace/followupzurekerreadraft.txt Second cycle permanent magnet email: waiting on @mmoderwell review Follow-ups due July 6: Mannodi, Oliynyk, Bartel, Jung Follow-ups due July 7: Jami, Bhattacharya, Zurek/Errea Negative constraints No further follow-ups to: Suhas Mahesh, Singh, Felser, Eriksson, Cui, Martiniani, Mak, Kurebayashi, Mattevi, Snyder, Jie Shan, Sanfeng Wu, McDermott, Plata Ramos, Yugui Yao, Kenneth Burch (all one-and-done) Di Xiao is blocked (bounced email) Gutfleisch is blocked Anubhav Jain replied and declined — do not re-approach Do not duplicate CRM contacts (verify before emailing)