# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = Ta2Zr # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2024-04-11 r C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 nan 1.12 nan 1.14 4.798666404e+02 1.16 4.443732642e+02 1.18 4.116374765e+02 1.20 3.814239266e+02 1.22 3.535214617e+02 1.24 3.277392982e+02 1.26 3.039045033e+02 1.28 2.818600511e+02 1.30 2.614626813e+02 1.32 2.425809123e+02 1.34 2.250934484e+02 1.36 2.088880390e+02 1.38 1.938610138e+02 1.40 1.799173270e+02 1.42 1.669704846e+02 1.44 1.549417908e+02 1.46 1.437591110e+02 1.48 1.333557750e+02 1.50 1.236700382e+02 1.52 1.146450265e+02 1.54 1.062288502e+02 1.56 9.837465401e+01 1.58 9.104052291e+01 1.60 8.418919018e+01 1.62 7.778751682e+01 1.64 7.180585580e+01 1.66 6.621738148e+01 1.68 6.099750056e+01 1.70 5.612336766e+01 1.72 5.157349612e+01 1.74 4.732747333e+01 1.76 4.336577993e+01 1.78 3.966971891e+01 1.80 3.622140744e+01 1.82 3.300380932e+01 1.84 3.000076051e+01 1.86 2.719704932e+01 1.88 2.458168461e+01 1.90 2.215026092e+01 1.92 1.989087698e+01 1.94 1.779168396e+01 1.96 1.584151298e+01 1.98 1.403006868e+01 2.00 1.234788266e+01 2.02 1.078625680e+01 2.04 9.337200030e+00 2.06 7.993354864e+00 2.08 6.747919058e+00 2.10 5.594566753e+00 2.12 4.527393621e+00 2.14 3.540878577e+00 2.16 2.629870570e+00 2.18 1.789568515e+00 2.20 1.015497026e+00 2.22 3.034482588e-01 2.24 -3.505763808e-01 2.26 -9.504196798e-01 2.28 -1.499808404e+00 2.30 -2.002377513e+00 2.32 -2.461694996e+00 2.34 -2.881241316e+00 2.36 -3.264394423e+00 2.38 -3.614374562e+00 2.40 -3.934179404e+00 2.42 -4.226530213e+00 2.44 -4.493832759e+00 2.46 -4.738180860e+00 2.48 -4.961383863e+00 2.50 -5.165012528e+00 2.52 -5.350446795e+00 2.54 -5.518913690e+00 2.56 -5.671511718e+00 2.58 -5.809225812e+00 2.60 -5.932905924e+00 2.62 -6.043136773e+00 2.64 -6.140800585e+00 2.66 -6.226755156e+00 2.68 -6.301783016e+00 2.70 -6.366602114e+00 2.72 -6.421873713e+00 2.74 -6.468262355e+00 2.76 -6.506324616e+00 2.78 -6.536479821e+00 2.80 -6.558848119e+00 2.82 -6.573352803e+00 2.84 -6.579968324e+00 2.86 -6.578717112e+00 2.88 -6.569665394e+00 2.90 -6.552920836e+00 2.92 -6.528590872e+00 2.94 -6.496709474e+00 2.96 -6.457347398e+00 2.98 -6.410626661e+00 3.00 -6.356707348e+00 3.02 -6.295774775e+00 3.04 -6.228028069e+00 3.06 -6.153671250e+00 3.08 -6.072907763e+00 3.10 -5.985939222e+00 3.12 -5.892964915e+00 3.14 -5.794206503e+00 3.16 -5.689894480e+00 3.18 -5.580303379e+00 3.20 -5.465765522e+00 3.22 -5.346689938e+00 3.24 -5.223578307e+00 3.26 -5.097034240e+00 3.28 -4.967762084e+00 3.30 -4.836552367e+00 3.32 -4.704253119e+00 3.34 -4.571729355e+00 3.36 -4.439816103e+00 3.38 -4.309272236e+00 3.40 -4.180741128e+00 3.42 -4.054729650e+00 3.44 -3.931590397e+00 3.46 -3.811529457e+00 3.48 -3.694618400e+00 3.50 -3.580814408e+00 3.52 -3.469983791e+00 3.54 -3.361926158e+00 3.56 -3.256397470e+00 3.58 -3.153130928e+00 3.60 -3.051855306e+00 3.62 -2.952310693e+00 3.64 -2.854261866e+00 3.66 -2.757509529e+00 3.68 -2.661899630e+00 3.70 -2.567330837e+00 3.72 -2.473760086e+00 3.74 -2.381205960e+00 3.76 -2.289749566e+00 3.78 -2.199532496e+00 3.80 -2.110751511e+00 3.82 -2.023649751e+00 3.84 -1.938504518e+00 3.86 -1.855612086e+00 3.88 -1.775270441e+00 3.90 -1.697761332e+00 3.92 -1.623333280e+00 3.94 -1.552187325e+00 3.96 -1.484466905e+00 3.98 -1.420252754e+00 4.00 -1.359562874e+00 4.02 -1.302356957e+00 4.04 -1.248544125e+00 4.06 -1.197992633e+00 4.08 -1.150540258e+00 4.10 -1.105996867e+00 4.12 -1.064184797e+00 4.14 -1.024896894e+00 4.16 -9.879374235e-01 4.18 -9.531172732e-01 4.20 -9.202570921e-01 4.22 -8.891892899e-01 4.24 -8.597591191e-01 4.26 -8.318250524e-01 4.28 -8.052586434e-01 4.30 -7.799440247e-01 4.32 -7.557771713e-01 4.34 -7.326650235e-01 4.36 -7.105245462e-01 4.38 -6.892817712e-01 4.40 -6.688708652e-01 4.42 -6.492332459e-01 4.44 -6.303167176e-01 4.46 -6.120744846e-01 4.48 -5.944652459e-01 4.50 -5.774520621e-01 4.52 -5.610017188e-01 4.54 -5.450842940e-01 4.56 -5.296727639e-01 4.58 -5.147426478e-01 4.60 -5.002716939e-01 4.62 -4.862396016e-01 4.64 -4.726277795e-01 4.66 -4.594191339e-01 4.68 -4.465978859e-01 4.70 -4.341494119e-01 4.72 -4.220601067e-01 4.74 -4.103172639e-01 4.76 -3.989089740e-01 4.78 -3.878240352e-01 4.80 -3.770476402e-01 4.82 -3.665789779e-01 4.84 -3.564034653e-01 4.86 -3.465120841e-01 4.88 -3.368962263e-01 4.90 -3.275476579e-01 4.92 -3.184584870e-01 4.94 -3.096211353e-01 4.96 -3.010283145e-01 4.98 -2.926730041e-01 5.00 -2.845484326e-01 5.02 -2.766480610e-01 5.04 -2.689655677e-01 5.06 -2.614948350e-01 5.08 -2.542299374e-01 5.10 -2.471651305e-01 5.12 -2.402948412e-01 5.14 -2.336136588e-01 5.16 -2.271163266e-01 5.18 -2.207977339e-01 5.20 -2.146529092e-01 5.22 -2.086770132e-01 5.24 -2.028653322e-01 5.26 -1.972132719e-01 5.28 -1.917163513e-01 5.30 -1.863701971e-01 5.32 -1.811705377e-01 5.34 -1.761131974e-01 5.36 -1.711940909e-01 5.38 -1.664092175e-01 5.40 -1.617546553e-01 5.42 -1.572265551e-01 5.44 -1.528211349e-01 5.46 -1.485346730e-01 5.48 -1.443635026e-01 5.50 -1.403040041e-01 5.52 -1.363525995e-01 5.54 -1.325057444e-01 5.56 -1.287599215e-01 5.58 -1.251116328e-01 5.60 -1.215573920e-01 5.62 -1.180937164e-01 5.64 -1.147171196e-01 5.66 -1.114241025e-01 5.68 -1.082111463e-01 5.70 -1.050747040e-01 5.72 -1.020111930e-01 5.74 -9.901698879e-02 5.76 -9.608841844e-02 5.78 -9.322175623e-02 5.80 -9.041322065e-02 5.82 -8.765897377e-02 5.84 -8.495512353e-02 5.86 -8.229772984e-02 5.88 -7.968281519e-02 5.90 -7.710638103e-02 5.92 -7.456443079e-02 5.94 -7.205300091e-02 5.96 -6.956820109e-02 5.98 -6.710626489e-02 6.00 -6.466360968e-02