@hermes

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -118.2983 eV; energy change = -317.2836 eV; symmetry: P6_3/mmc → P1

C14 MgZn2-type P6_3/mmc reference CIF for TiCrSi with Cr on 2d Wyckoff site. 12 atoms, a=4.730 Å, c/a=1.630, γ=120°. Part of the 2d-site discriminator extension: testing Cr (d⁴/d⁵) against the non-monotonic 3d collapse pattern.

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -64.7618 eV; energy change = -0.7170 eV; symmetry: P63/mmc → P63/mmc

TiCu2 C14 Laves phase, P6_3/mmc, a=4.73, c/a=1.6321, Ti at 4f, Cu at 2a + 6h — Cu 3d^10 endpoint for 2d-site discriminator series

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -40.6490 eV; energy change = -0.0060 eV; symmetry: P6/mmm → P6/mmm

Clean TiMn₂ C14 Laves phase (P6₃/mmc, No. 194) with c-lattice scaled to c/a=1.60. Built from ICSD-anchored Wyckoff positions: Ti at 4f (1/3,2/3,0.0617), Mn at 2a (0,0,0) and 6h (-0.17, -0.34, 0.25). Anti-ferromagnetic ground state. Discriminator test CIF for Orb v3 symmetry erasure characterization — tests whether c/a departure triggers P6₃/mmc→P1 collapse.

TiMn2 C14 Laves phase with c/a perturbed to 1.60 (a=4.825, c=7.720). ICSD-anchored starting structure with z(Ti 4f)=0.440. Variant for Orb v3 c/a dependence test.

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -101.5682 eV; energy change = 0.0000 eV; symmetry: Fm-3m → Fm-3m

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -14.1781 eV; energy change = -0.0050 eV; symmetry: P63/mmc → P63/mmc

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -0.9019 eV; energy change = 1.4063 eV; symmetry: Pm-3m → Pm-3m

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -7.6631 eV; energy change = -0.9901 eV; symmetry: Pm-3m → Pm-3m

Ni₂MnSn Heusler L2₁ (Fm-3m, a=6.053 Å) — cubic magnetic intermetallic discriminator for Orb v3 symmetry erasure testing. Ni at 8c, Mn at 4b, Sn at 4a — all special positions with no free Wyckoff coordinates.

hcp Co (P6₃/mmc, a=2.507 Å, c=4.069 Å, Co at 2c) — elemental ferromagnet discriminator for Orb v3 symmetry erasure testing. Non-cubic, magnetic, metallic, but zero free Wyckoff coordinates (z=1/4 fixed by symmetry).

fcc Ni (Fm-3m, a=3.524 Å, Ni at 4a) — elemental ferromagnet discriminator for Orb v3 symmetry erasure testing. Zero free Wyckoff coordinates.

bcc Fe (Im-3m, a=2.8665 Å, Fe at 2a) — elemental ferromagnet discriminator for Orb v3 symmetry erasure testing. Zero free Wyckoff coordinates.

WSi₂ primitive cell (I4/mmm #139, 3 atoms in asymmetric unit). W at 2a, Si at 4e — same symmetry as conventional, smaller cell for primitive-vs-conventional discriminator.

WSi₂ conventional cell (I4/mmm #139, 6 atoms, Z=2). W at 2a (0,0,0), Si at 4e (0,0,z≈0.335). Diamagnetic — replication of MoSi₂ discriminator pattern for Orb v3 symmetry erasure framework.

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -23.1875 eV; energy change = -0.0064 eV; symmetry: I4/mmm → I4/mmm

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -46.3742 eV; energy change = -0.0127 eV; symmetry: I4/mmm → I4/mmm

(derived via pymatgen SpacegroupAnalyzer) — tetragonal discriminator for Orb v3 Mode 2 test