1T-phase TiS2 crystal structure for Cycle 20 TMD HER catalyst analysis. Space group P-3m1 (#164), a=3.407, c=5.688. Built from experimental lattice parameters.
Supercell 4x4x1 of TiS2 (Space group: P3m1, 96 symmetry operations), vacuum 20.0 Å along axis 2
Phase diagram of TiS2 with Orb v3 conservative inf MPA; eabovehull: 0.011516 eV/atom; predicted_stable: True
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -19.9821 eV; energy change = -0.0356 eV; symmetry: P-3m1 → P-3m1
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.
Cycle 20: Six TMD HER catalysts (MoS2, WS2, MoSe2, WSe2, TiS2, ZrS2) tested through Ouro routes — all pass symmetry and stability gates. Zero P1 collapse, all on convex hull, ALIGNN sulfide-selenide bias documented.