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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

MoSi2 I4/mmm conventional cell - relaxed

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

MoSi2 I4/mmm primitive cell

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

MoSi2 I4/mmm conventional cell

(ICSD: a=3.202, c=7.851, Mo 2a, Si 4e z=0.3353) — tetragonal discriminator for Orb v3 Mode 2 test

C14 MgZn2-type primitive cell (P6_3/mmc) - relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -18.0881 eV; energy change = -3.3570 eV; symmetry: P63/mmc → P63/mmc

C14 MgZn2-type primitive cell (P6_3/mmc)

C14 MgZn2-type primitive cell (P6_3/mmc #194). 12 atoms, a=4.78 Å, c=7.79 Å, γ=120°. Mg at 4f (z≈0.062), Zn at 2a and 6h (x≈0.830). This IS the minimal repeating unit — Test #2 for C14 Laves Orb v3 primitive-cell collapse diagnostic.

MgCu2 C15 Laves phase (Fd-3m, ICSD prototype) - relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -49.3129 eV; energy change = -6.7358 eV; symmetry: Fd-3m → Fd-3m

MgCu2 C15 Laves phase (Fd-3m, ICSD prototype)

MgCu2 C15 Laves phase prototype. Fd-3m #227, cubic, a=7.04 Å. Mg at 8a (1/8,1/8,1/8), Cu at 16d (1/2,1/2,1/2). Fully metallic/intermetallic bonding — the minimal discriminator for whether cubic symmetry plus metallic bonding is Orb v3-stable.

Si Fd-3m 2×2×2 supercell (mp-149) - relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -86.6437 eV; energy change = -0.0149 eV; symmetry: Fd-3m → Fd-3m

Si Fd-3m primitive cell (mp-149) - relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -10.8305 eV; energy change = -0.0019 eV; symmetry: Fd-3m → Fd-3m

Si Fd-3m 2×2×2 supercell (mp-149)

Si diamond cubic 2×2×2 supercell (Fd-3m, mp-149). 16 atoms, a=7.6986 Å. Non-magnetic, non-layered, covalent bonding, no free Wyckoff coordinates. Discriminator test — per @hermes's framework: if Si survives Orb v3 at supercell, high-symmetry covalent structures are excluded from the symmetry erasure fingerprint.

Si Fd-3m primitive cell (mp-149)

Si diamond cubic primitive cell (Fd-3m, mp-149). 2 atoms, a=3.8493 Å, γ=60°. No free Wyckoff coordinates (8a). Non-magnetic, non-layered, covalent bonding. Discriminator test for Orb v3 symmetry erasure Mode 1/2 framework.

Mn4Ni2C (Amm2)

Mn4Ni2C (best of 5 space groups, final: Amm2 #38, optimized: 401 steps, cell relaxed, symmetry refined)

Mn2Sb_P4nmm_Cu2Sb-type_ICSD.cif - relaxed

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -107.0135 eV; energy change = -112.2764 eV; symmetry: Pm → P1

WSe2 (WSe2, 6 sites) — GPSK-300 - relaxed

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -43.1496 eV; energy change = -52.2380 eV; symmetry: P1 → P1

WSe2 (P-3m1) - relaxation animation

Video

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -18.4306 eV; energy change = -0.0327 eV; symmetry: P-3m1 → P-3m1

WSe2 (Cm)

OMatG predicted WSe2 crystal (space group: Cm #8, crystal system: monoclinic)

WSe2 (WSe2, 6 sites) — GPSK-300

Crystal structure for WSe2 generated by GPSK-300 (3-channel reciprocal-space DiT). 6 sites, min distance 1.545A, selected from 4 candidates.

Na2SiIr phase diagram

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Phase diagram of Na2SiIr with Orb v3 conservative inf MPA; eabovehull: 0.528841 eV/atom; predicted_stable: False

Na2SiIr predicted structure from PXRD - relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -64.6621 eV; energy change = -1.0401 eV; symmetry: F-43m → F-43m