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=0.660208400353 stress="1.6008556165668604 -0.08103053492316858 -0.24612997461320424 -0.08103053492316858 1.0497035796133733 0.11559110674942977 -0.24612997461320424 0.11559110674942977 1.362424394275878" pbc="F F F" Ti -0.25354363 -0.01806569 -0.07998135 1.92202832 1.93531976 1.52240543 Ti 1.70070203 1.20342959 -0.09914834 -2.90722111 -1.32516888 2.99268234 Ti 1.49793547 0.28187239 1.51001192 -1.79458968 2.08017782 -2.32487727 Ti -0.01546661 1.60170120 1.37793365 2.77978248 -2.69032870 -2.19021050