4 Lattice="3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=0.943513234585 stress="-6.388965080469596 -0.9109938777984625 -0.5355469684492197 -0.9109938777984625 -5.407717313892333 -4.6898853218986005 -0.5355469684492197 -4.6898853218986005 -6.115491868580626" pbc="F F F" O -0.01264569 -0.07700850 -0.09301634 -10.17370611 -13.64154247 -14.10951195 Ti 1.68107110 1.40061463 0.13102478 8.42658300 1.94948402 -2.45456838 Ti 1.59995250 0.26120756 1.28115931 9.34807164 -1.85639125 1.52890559 O 0.25226748 1.46431997 1.54396501 -7.60094853 13.54844970 15.03517475