Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -116.0608 eV; energy change = -0.4659 eV; symmetry: P6_3/mcm → P6_3/mcm
Fe12Mn2Bi2 (auto-selected space group: P6_3/mcm #193)
Most tutorials you find out there will show just atom position optimization. Depending on where you got your input CIF, this is likely wrong. Let's look at an example from my new crystal generation AP