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=99.3398388924434 stress="-11.107409030003948 0.5893054510998585 0.07796024338453622 0.5893054510998585 -9.310237382552897 -0.09076763061974 0.07796024338453622 -0.09076763061974 -8.702198755261813" free_energy=99.3398388924434 pbc="T F F"
Mo      -0.14801295       0.06329927       0.09073906      55.77649126    -113.09982143     -83.20713091
Mo       1.77219963       1.43381326       0.13132919     -66.69039607      97.58603850     -77.09880856
Mo       1.75978669       0.18365717       1.70288723     -55.77869369     -88.57405959      80.44450633
Mo       0.08343331       1.29585403       1.44809454      66.69259849     104.08784252      79.86143314