3 Lattice="3.57141330342367 0.0 0.0 -1.785706651711835 3.0929346481785993 0.0 0.0 -0.0 18.14014820851022" Properties=species:S:1:pos:R:3 energy=-19.746170899355782 dipole="2.383689443492928 -1.376223741865115 -8.098324337756431e-15" free_energy=-19.746179966759662 pbc="T T F" Zr 0.00000000 0.00000000 9.07007410 S 1.78570665 1.03097822 10.64014821 S 1.78570665 1.03097822 7.50000000