Model name: model_name=Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001 a1: a1=[1, -1, 0] a2: a2=[1, 1, -2] a3: a3=[1, 1, 1] Species: species=Mo Lattice type: short_name=bcc Lattice constant (meters) and cohesive energy (J): a=3.082927376031875 cohesive_energy=6.489023218313714 mass=95.95 Min. tilt angle (degrees): theta_min=0.0 Max. tilt angle (degrees): theta_max=60.0 Max. denominator: max_denominator=8 Lattice constant (meters) and cohesive energy (J): cohesive_energy_curve=[1.8771902532261e-19, 3.48710540036832e-19, 4.6572871485429e-19, 5.56440751518102e-19, 6.299870677252379e-19, 6.91339217571e-19, 7.434756474179939e-19, 7.88333388816726e-19, 8.272390440201479e-19, 8.6114590812549e-19, 8.90765347558248e-19, 9.16642102373982e-19, 9.39200749380702e-19, 9.58787358731352e-19, 9.75679106983614e-19, 9.901371489288299e-19, 1.0024594894209238e-18, 1.0128079482999299e-18, 1.021310699696568e-18, 1.0280798959752178e-18, 1.03321166773392e-18, 1.0367893281576418e-18, 1.038888179548182e-18, 1.0395739111475338e-18, 1.0388321033659919e-18, 1.0364240318850898e-18, 1.032032465731296e-18, 1.0252792912189859e-18, 1.0157014793009338e-18, 1.002744676861776e-18, 9.85724754478794e-19, 9.638021715957718e-19, 9.3594352428378e-19, 9.00852651645912e-19, 8.569946684667959e-19, 8.025030389678219e-19, 7.347822370019099e-19, 6.503331088004039e-19, 5.44583042249868e-19, 4.11362055132768e-19, 2.4224109617763e-19, 2.55369331516626e-20, -2.5518668338035e-19, -6.23571952482702e-19, -1.1144548404907919e-18, -1.7812358946158397e-18, -2.70779066382438e-18, -4.0307559758172e-18, -5.9829120737481596e-18, -8.98114531778406e-18, -1.382579100190692e-17, -2.2190947469216998e-17, -3.79823208092478e-17, -7.185762203489999e-17] Min. number unit cell repetitions along x direction: x_repeat=1 Min. number unit cell repetitions along z direction: z_repeat=1 Min. cell height (Angstroms): min_cell_height=10.0 Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25 Isolated atom energy: 0.0 eV ======================================== theta = 0.0 ======================================== Energy: 0.021073250630195148 Energy: -0.5318006886389146 Energy: 0.8169961941584305 Energy: -0.8000250166597501 Energy: -0.7987248102020217 Energy: 0.8191697447666877 Energy: -0.8074251437012454 Energy: -0.531116343239916 Energy: -0.44653883382723886 Energy: -0.5089347597609605 Energy: -0.5104267666855473 Energy: -0.4647094371846343 Energy: -0.5091192135483961 Energy: -0.5094592491650107 Energy: -0.5104446145569639 Energy: -0.5087628791115557 Energy: -0.5092114639691071 Energy: -0.5083471626414955 Energy: -0.5094430291984846 Energy: -0.5098320816912133 Energy: -0.5102421935634189 Energy: -0.5100786741472408 Energy: -0.5067597383822338 Energy: -0.5180895355755997 Energy: -0.5076442232731087 Energy: -0.5100701114353505 Energy: -0.44059025487950654 Energy: -0.510099849146618 Energy: -0.5091653588597689 Energy: -0.4485061775557543 Energy: -0.5095746128631521 Energy: 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