Elements: Si Masses in g/mol (must match order of elements above): ['28.0855'] Model: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 XYZ file: triclinicpbc.xyz Isolated atomic energy for species Si: -0.0707347134620654 eV Sum of isolated atomic energies: -0.5658777076965232 eV Raw total energy: -31.727667 eV Total energy with isolated atomic energies subtracted: -31.161789292303478 eV