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=3.7198677290484072 stress="-2.9100061721416135 0.011571668768735653 -0.19249991351994716 0.011571668768735653 -1.692241422701751 0.07375648588762387 -0.19249991351994716 0.07375648588762387 -1.593163247842785" free_energy=3.7198677290484072 pbc="T F F" Zr 0.31906573 0.03806039 0.07797747 -1.58253623 -17.84633255 -15.87787072 Zr 1.76599513 1.67918122 0.05957798 -2.38541104 14.13051184 -15.73291264 Zr 1.56603665 0.03099333 1.69045800 1.36534547 -12.43372171 14.36820026 Zr 0.07166715 1.42588762 1.21223271 2.60260180 16.14954242 17.24258310