12 Lattice="3.7656901023044735 0.1932852547843465 3.2051720475760783e-16 -0.5217898581820222 10.115950082436747 5.551881026264569e-16 -1.498090410688883e-17 -3.2999710180790027e-19 20.85719896676178" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:forces:R:3:magmoms:R:1 energy=-70.67813575999254 stress="-3.0155003758322645e-05 -1.801119805626061e-05 -4.023418083517483e-05 -1.801119805626061e-05 3.5669318426731246e-06 -2.8671660365786174e-06 -4.023418083517483e-05 -2.8671660365786174e-06 -3.1930595198300254e-05" dipole="-1.5036342539314569 0.2903460817210681 0.02914664563536879" magmom=0.0 free_energy=-70.69670870680704 pbc="T T F" Zr 2.74834443 1.42044906 11.09794828 0.00000000 0.00548488 -0.00235302 0.00340848 0.00000000 S 0.61045528 6.38071038 9.31241756 0.00000000 -0.00328173 0.00271475 -0.00255779 0.00000000 Zr 2.49290350 6.47785982 11.09367526 0.00000000 -0.00059328 -0.00057158 0.00307285 0.00000000 S 2.36313551 9.01009580 11.28511377 0.00000000 -0.00241240 -0.00151088 0.00203324 0.00000000 Br 2.62024956 3.94667854 7.49894663 0.00000000 0.00123347 -0.00342968 -0.00138867 0.00000000 S 2.62015967 3.94615896 11.28618607 0.00000000 0.00162711 -0.00098136 -0.00194700 0.00000000 Zr 0.48135672 8.90232604 9.50480695 0.00000000 -0.00375716 -0.00246275 -0.00284863 0.00000000 I 0.60964671 6.38124117 13.35965877 0.00000000 0.00046173 0.00095421 0.00710537 0.00000000 Zr 0.73713165 3.85901837 9.50510440 0.00000000 -0.00065748 0.00464309 -0.00282124 0.00000000 S 0.86607805 1.32252597 9.31547500 0.00000000 0.00339548 0.00208116 -0.00069179 0.00000000 Br 0.86560737 1.32252726 13.10441570 0.00000000 0.00417201 0.00063714 0.00181330 0.00000000 Br 2.36420362 9.01010498 7.49919216 0.00000000 -0.00567299 0.00027893 -0.00502006 0.00000000