3 Lattice="3.6822718035126893 2.84423884337824e-21 0.0 -1.8411359017563447 3.1889409254811296 0.0 -2.762105436708794e-20 0.0 17.891326167126117" Properties=species:S:1:pos:R:3 energy=-20.315588552224472 dipole="-1.477815488158737e-14 -1.523265122021846e-15 1.8729580981945235e-14" free_energy=-20.315588685416667 pbc="T T F" Zr -0.00000000 0.00000000 8.94566308 S 1.84113590 1.06298031 10.39154553 S -0.00000000 2.12596062 7.49978064