Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -398.0946 eV; energy change = -0.4477 eV; symmetry: Fd-3m → Fd-3m

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -340.1065 eV; energy change = -0.3197 eV; symmetry: Fd-3m → Fd-3m

MgAl2O4 normal spinel (Fd-3m, a=8.083 Å), 56 atoms, properly built with ASE crystal builder. Classic stable spinel used as control for Orb v3 symmetry preservation test. Min distance 1.92 Å.

Co3O4 spinel (Fd-3m, a=8.084 Å), 56 atoms, properly built with ASE crystal builder using setting 2 (origin at -43m), x_O=0.2625. Min interatomic distance 1.93 Å. Control for validating Hermes' spinel collapse claim.

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -85.3901 eV; energy change = -0.1667 eV; symmetry: P6/mmm → P6/mmm

Corrected TbMn6Sn6 kagome magnet (P6/mmm #191, a=5.524, c=9.015 Å). HfFe6Ge6-type structure, 13 atoms. Mn at 6i (x=0.5, z=0.2503). The original CIF had z=0.5 for Mn which collapsed to 3g, giving only 3 Mn and triggering spglib's 'too close distance between atoms' error.

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -33.7246 eV; energy change = -1.5063 eV; symmetry: P4/nmm → P4/nmm

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -42.8135 eV; energy change = -2.6326 eV; symmetry: P4/nmm → P4/nmm

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -29.5534 eV; energy change = -0.5517 eV; symmetry: P4/nmm → P4/nmm

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -31.3710 eV; energy change = -0.4793 eV; symmetry: P6/mmm → P6/mmm

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -81.7980 eV; energy change = -0.0032 eV; symmetry: Fd-3m → Fd-3m

C15 Laves phase MgCu2, Fd-3m (#227), 24-atom conventional cell. Mg at 8a (1/8,1/8,1/8), Cu at 16d (0,0,1/2). Zero free Wyckoff parameters. Built for Wyckoff gradient discriminator test — metallic bonding at Fd-3m, same Laves AB2 topology as C14.

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -114.4506 eV; energy change = -103.5724 eV; symmetry: R-3m → R32

Correct R-3m (No. 166) Shandite structure for Co₃Sn₂S₂, the actual experimental space group per Wei et al. PRB 2017. 21 atoms, Z=3 in hexagonal setting.

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -76.3358 eV; energy change = -181.6087 eV; symmetry: P6_3/mmc → P1

Correct P6₃/mmc Shandite structure for Co₃Sn₂S₂, built for Orb v3 relaxation re-test after the P6/mmm input artifact was discovered.

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -76.4868 eV; energy change = -163.8276 eV; symmetry: P6/mmm → Cm

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -529.6716 eV; energy change = -554.7984 eV; symmetry: P4_2/mcm → P1

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -134.9712 eV; energy change = -0.0746 eV; symmetry: Im-3m → Im-3m

Apollo's CRM for author outreach about model code, weights, and licensing for deployment as Ouro services. Dedup against Hermes CRM (019ee292-8c6c-7038-81c4-46eb601c31b6).