# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Wu-Y-Yan-G-Yu-P-et-al--Hf-Nb-Zr-Ti-Ta # implementation = 2026--Wu-Y--Hf-Nb-Zr-Ti-Ta--LAMMPS--ipr1 # composition = Hf2Ta # 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 2026-06-16 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 4.787565905e+02 1.12 4.443386645e+02 1.14 4.125715338e+02 1.16 3.832085838e+02 1.18 3.560417775e+02 1.20 3.308958517e+02 1.22 3.076207454e+02 1.24 2.860674548e+02 1.26 2.660918248e+02 1.28 2.475694184e+02 1.30 2.303842820e+02 1.32 2.144228185e+02 1.34 1.995830101e+02 1.36 1.857765945e+02 1.38 1.729217437e+02 1.40 1.609411935e+02 1.42 1.497674758e+02 1.44 1.393442037e+02 1.46 1.296225217e+02 1.48 1.205563270e+02 1.50 1.120998173e+02 1.52 1.042060135e+02 1.54 9.683355650e+01 1.56 8.994845130e+01 1.58 8.351594148e+01 1.60 7.750069575e+01 1.62 7.187010440e+01 1.64 6.659618399e+01 1.66 6.165667928e+01 1.68 5.703432319e+01 1.70 5.271572593e+01 1.72 4.868749310e+01 1.74 4.493272158e+01 1.76 4.143186628e+01 1.78 3.816562640e+01 1.80 3.511640857e+01 1.82 3.226813418e+01 1.84 2.960711805e+01 1.86 2.712158584e+01 1.88 2.480102551e+01 1.90 2.263567244e+01 1.92 2.061569683e+01 1.94 1.873125477e+01 1.96 1.697282809e+01 1.98 1.533154014e+01 2.00 1.379889165e+01 2.02 1.236666081e+01 2.04 1.102679897e+01 2.06 9.772126742e+00 2.08 8.596369664e+00 2.10 7.494223478e+00 2.12 6.461316859e+00 2.14 5.493865738e+00 2.16 4.588985904e+00 2.18 3.744270267e+00 2.20 2.957559632e+00 2.22 2.226535400e+00 2.24 1.548566667e+00 2.26 9.204902853e-01 2.28 3.390254076e-01 2.30 -1.992562755e-01 2.32 -6.979919747e-01 2.34 -1.160820938e+00 2.36 -1.591084231e+00 2.38 -1.991723019e+00 2.40 -2.364949577e+00 2.42 -2.712486578e+00 2.44 -3.035673992e+00 2.46 -3.335645913e+00 2.48 -3.613498986e+00 2.50 -3.870441887e+00 2.52 -4.107903125e+00 2.54 -4.327558619e+00 2.56 -4.531207847e+00 2.58 -4.719658210e+00 2.60 -4.893025962e+00 2.62 -5.051091231e+00 2.64 -5.195559897e+00 2.66 -5.327422095e+00 2.68 -5.447033646e+00 2.70 -5.554355246e+00 2.72 -5.649314580e+00 2.74 -5.732074642e+00 2.76 -5.803345427e+00 2.78 -5.863810024e+00 2.80 -5.914774904e+00 2.82 -5.957522276e+00 2.84 -5.992569118e+00 2.86 -6.020428164e+00 2.88 -6.041588256e+00 2.90 -6.056486826e+00 2.92 -6.065494082e+00 2.94 -6.068912586e+00 2.96 -6.066988405e+00 2.98 -6.059933003e+00 3.00 -6.047825104e+00 3.02 -6.031023203e+00 3.04 -6.009560727e+00 3.06 -5.983508197e+00 3.08 -5.953117282e+00 3.10 -5.918403920e+00 3.12 -5.879444962e+00 3.14 -5.836299050e+00 3.16 -5.789012379e+00 3.18 -5.737629187e+00 3.20 -5.682206637e+00 3.22 -5.622832289e+00 3.24 -5.559639762e+00 3.26 -5.492817398e+00 3.28 -5.422605528e+00 3.30 -5.349282732e+00 3.32 -5.273147475e+00 3.34 -5.194470790e+00 3.36 -5.113642429e+00 3.38 -5.030951981e+00 3.40 -4.946770871e+00 3.42 -4.861512953e+00 3.44 -4.775618674e+00 3.46 -4.689518329e+00 3.48 -4.603585633e+00 3.50 -4.518097840e+00 3.52 -4.433215209e+00 3.54 -4.348983484e+00 3.56 -4.265354892e+00 3.58 -4.182218080e+00 3.60 -4.099428512e+00 3.62 -4.016833173e+00 3.64 -3.934287155e+00 3.66 -3.851662062e+00 3.68 -3.768847079e+00 3.70 -3.685745903e+00 3.72 -3.602271955e+00 3.74 -3.518346605e+00 3.76 -3.433903225e+00 3.78 -3.348899704e+00 3.80 -3.263336280e+00 3.82 -3.177272508e+00 3.84 -3.090837773e+00 3.86 -3.004166971e+00 3.88 -2.917656764e+00 3.90 -2.831531258e+00 3.92 -2.746126910e+00 3.94 -2.661805082e+00 3.96 -2.578947102e+00 3.98 -2.497948729e+00 4.00 -2.419209848e+00 4.02 -2.343127403e+00 4.04 -2.269920790e+00 4.06 -2.200124099e+00 4.08 -2.133801685e+00 4.10 -2.071050929e+00 4.12 -2.011865998e+00 4.14 -1.956147926e+00 4.16 -1.903723204e+00 4.18 -1.854366415e+00 4.20 -1.807822687e+00 4.22 -1.763827059e+00 4.24 -1.722119378e+00 4.26 -1.682454529e+00 4.28 -1.644608425e+00 4.30 -1.608380823e+00 4.32 -1.573595889e+00 4.34 -1.540101210e+00 4.36 -1.507765924e+00 4.38 -1.476478460e+00 4.40 -1.446144109e+00 4.42 -1.416682581e+00 4.44 -1.388025772e+00 4.46 -1.360115779e+00 4.48 -1.332903144e+00 4.50 -1.306345406e+00 4.52 -1.280405909e+00 4.54 -1.255052826e+00 4.56 -1.230258350e+00 4.58 -1.205998042e+00 4.60 -1.182250299e+00 4.62 -1.158995895e+00 4.64 -1.136217607e+00 4.66 -1.113899903e+00 4.68 -1.092028678e+00 4.70 -1.070591079e+00 4.72 -1.049453226e+00 4.74 -1.028869535e+00 4.76 -1.008682218e+00 4.78 -9.888822951e-01 4.80 -9.694611460e-01 4.82 -9.504104538e-01 4.84 -9.317221496e-01 4.86 -9.133883651e-01 4.88 -8.954013832e-01 4.90 -8.777535936e-01 4.92 -8.604374474e-01 4.94 -8.434454138e-01 4.96 -8.267699317e-01 4.98 -8.104033639e-01 5.00 -7.943379452e-01 5.02 -7.785657290e-01 5.04 -7.630785269e-01 5.06 -7.478678482e-01 5.08 -7.329248272e-01 5.10 -7.182401521e-01 5.12 -7.038039803e-01 5.14 -6.896058559e-01 5.16 -6.756346129e-01 5.18 -6.618782854e-01 5.20 -6.483240045e-01 5.22 -6.349579099e-01 5.24 -6.217650546e-01 5.26 -6.087293391e-01 5.28 -5.958334523e-01 5.30 -5.830588652e-01 5.32 -5.703858601e-01 5.34 -5.577936450e-01 5.36 -5.452605490e-01 5.38 -5.327643456e-01 5.40 -5.202827207e-01 5.42 -5.077939102e-01 5.44 -4.952775317e-01 5.46 -4.827155971e-01 5.48 -4.700937686e-01 5.50 -4.574026950e-01 5.52 -4.446395192e-01 5.54 -4.318092460e-01 5.56 -4.189260493e-01 5.58 -4.060140781e-01 5.60 -3.931078406e-01 5.62 -3.802517305e-01 5.64 -3.674988265e-01 5.66 -3.549079923e-01 5.68 -3.425387509e-01 5.70 -3.304559622e-01 5.72 -3.187220534e-01 5.74 -3.073928166e-01 5.76 -2.965144856e-01 5.78 -2.861218205e-01 5.80 -2.762370192e-01 5.82 -2.668697674e-01 5.84 -2.580179902e-01 5.86 -2.496693504e-01 5.88 -2.418030380e-01 5.90 -2.343917671e-01 5.92 -2.274036825e-01 5.94 -2.208040939e-01 5.96 -2.145569410e-01 5.98 -2.086259383e-01 6.00 -2.029754421e-01