# 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 = TaZr2 # 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 4.228049954e+02 1.12 3.924497534e+02 1.14 3.644411325e+02 1.16 3.385491127e+02 1.18 3.145855760e+02 1.20 2.924002971e+02 1.22 2.718645120e+02 1.24 2.528537491e+02 1.26 2.352429834e+02 1.28 2.189123803e+02 1.30 2.037527746e+02 1.32 1.896673828e+02 1.34 1.765695936e+02 1.36 1.643799225e+02 1.38 1.530238697e+02 1.40 1.424323875e+02 1.42 1.325453115e+02 1.44 1.233132260e+02 1.46 1.146951381e+02 1.48 1.066543995e+02 1.50 9.915578765e+01 1.52 9.216154120e+01 1.54 8.563075952e+01 1.56 7.952274972e+01 1.58 7.380630316e+01 1.60 6.845231709e+01 1.62 6.343568064e+01 1.64 5.873606755e+01 1.66 5.433781743e+01 1.68 5.022670215e+01 1.70 4.638821524e+01 1.72 4.280644901e+01 1.74 3.946422861e+01 1.76 3.634457297e+01 1.78 3.343190562e+01 1.80 3.071207618e+01 1.82 2.817173730e+01 1.84 2.579915268e+01 1.86 2.358419150e+01 1.88 2.151766341e+01 1.90 1.959043239e+01 1.92 1.779278883e+01 1.94 1.611507791e+01 1.96 1.454846336e+01 1.98 1.308514230e+01 2.00 1.171780490e+01 2.02 1.043925524e+01 2.04 9.242306448e+00 2.06 8.120494526e+00 2.08 7.068347186e+00 2.10 6.081523655e+00 2.12 5.156677066e+00 2.14 4.290977432e+00 2.16 3.482056257e+00 2.18 2.727529806e+00 2.20 2.024898092e+00 2.22 1.371537025e+00 2.24 7.648550254e-01 2.26 2.021876900e-01 2.28 -3.190414507e-01 2.30 -8.015653789e-01 2.32 -1.248461742e+00 2.34 -1.663056605e+00 2.36 -2.048608846e+00 2.38 -2.408044171e+00 2.40 -2.743569452e+00 2.42 -3.056800663e+00 2.44 -3.348883275e+00 2.46 -3.620683783e+00 2.48 -3.872961888e+00 2.50 -4.106518544e+00 2.52 -4.322315762e+00 2.54 -4.521536695e+00 2.56 -4.705543878e+00 2.58 -4.875714019e+00 2.60 -5.033364401e+00 2.62 -5.179000415e+00 2.64 -5.311207210e+00 2.66 -5.430035653e+00 2.68 -5.536537067e+00 2.70 -5.631540015e+00 2.72 -5.715725514e+00 2.74 -5.789657245e+00 2.76 -5.854075742e+00 2.78 -5.909581243e+00 2.80 -5.956860733e+00 2.82 -5.996633846e+00 2.84 -6.029378384e+00 2.86 -6.055448512e+00 2.88 -6.075214960e+00 2.90 -6.089037242e+00 2.92 -6.097239091e+00 2.94 -6.100090557e+00 2.96 -6.097809697e+00 2.98 -6.090579762e+00 3.00 -6.078492603e+00 3.02 -6.061814007e+00 3.04 -6.040604940e+00 3.06 -6.014950821e+00 3.08 -5.985051271e+00 3.10 -5.950953266e+00 3.12 -5.912738238e+00 3.14 -5.870468979e+00 3.16 -5.824191767e+00 3.18 -5.773942967e+00 3.20 -5.719760926e+00 3.22 -5.661702949e+00 3.24 -5.599864474e+00 3.26 -5.534395150e+00 3.28 -5.465504758e+00 3.30 -5.393454412e+00 3.32 -5.318535245e+00 3.34 -5.241022709e+00 3.36 -5.161258569e+00 3.38 -5.079508326e+00 3.40 -4.996091861e+00 3.42 -4.911376612e+00 3.44 -4.825781146e+00 3.46 -4.739749800e+00 3.48 -4.653703388e+00 3.50 -4.567983988e+00 3.52 -4.482814029e+00 3.54 -4.398282085e+00 3.56 -4.314355080e+00 3.58 -4.230907581e+00 3.60 -4.147756748e+00 3.62 -4.064694496e+00 3.64 -3.981512942e+00 3.66 -3.898023018e+00 3.68 -3.814067381e+00 3.70 -3.729529691e+00 3.72 -3.644341311e+00 3.74 -3.558485393e+00 3.76 -3.471998472e+00 3.78 -3.384968998e+00 3.80 -3.297532575e+00 3.82 -3.209863821e+00 3.84 -3.122166416e+00 3.86 -3.034621224e+00 3.88 -2.947551180e+00 3.90 -2.861140196e+00 3.92 -2.775628737e+00 3.94 -2.691266426e+00 3.96 -2.608320595e+00 3.98 -2.527084170e+00 4.00 -2.447878107e+00 4.02 -2.371051087e+00 4.04 -2.296858983e+00 4.06 -2.225779101e+00 4.08 -2.157974231e+00 4.10 -2.093607158e+00 4.12 -2.032736533e+00 4.14 -1.975317315e+00 4.16 -1.921214709e+00 4.18 -1.870226640e+00 4.20 -1.822108964e+00 4.22 -1.776598742e+00 4.24 -1.733432887e+00 4.26 -1.692361291e+00 4.28 -1.653154703e+00 4.30 -1.615608505e+00 4.32 -1.579543600e+00 4.34 -1.544805347e+00 4.36 -1.511261421e+00 4.38 -1.478799270e+00 4.40 -1.447323458e+00 4.42 -1.416753096e+00 4.44 -1.387019555e+00 4.46 -1.358064480e+00 4.48 -1.329838055e+00 4.50 -1.302297546e+00 4.52 -1.275406113e+00 4.54 -1.249131799e+00 4.56 -1.223446695e+00 4.58 -1.198326261e+00 4.60 -1.173748767e+00 4.62 -1.149694823e+00 4.64 -1.126146995e+00 4.66 -1.103089494e+00 4.68 -1.080507908e+00 4.70 -1.058389027e+00 4.72 -1.036640211e+00 4.74 -1.015425757e+00 4.76 -9.946365955e-01 4.78 -9.742631542e-01 4.80 -9.542962516e-01 4.82 -9.347270378e-01 4.84 -9.155469474e-01 4.86 -8.967476566e-01 4.88 -8.783210411e-01 4.90 -8.602591368e-01 4.92 -8.425541034e-01 4.94 -8.251981878e-01 4.96 -8.081836850e-01 4.98 -7.915029011e-01 5.00 -7.751481120e-01 5.02 -7.591115201e-01 5.04 -7.433852062e-01 5.06 -7.279610794e-01 5.08 -7.128308180e-01 5.10 -6.979858085e-01 5.12 -6.834170733e-01 5.14 -6.691151968e-01 5.16 -6.550702367e-01 5.18 -6.412716364e-01 5.20 -6.277081206e-01 5.22 -6.143675961e-01 5.24 -6.012370365e-01 5.26 -5.883023812e-01 5.28 -5.755484246e-01 5.30 -5.629587345e-01 5.32 -5.505155786e-01 5.34 -5.381999067e-01 5.36 -5.259913736e-01 5.38 -5.138684612e-01 5.40 -5.018086961e-01 5.42 -4.897890069e-01 5.44 -4.777862736e-01 5.46 -4.657780698e-01 5.48 -4.537436624e-01 5.50 -4.416652142e-01 5.52 -4.295292722e-01 5.54 -4.173283408e-01 5.56 -4.050626229e-01 5.58 -3.927415338e-01 5.60 -3.803850460e-01 5.62 -3.680243290e-01 5.64 -3.557017448e-01 5.66 -3.434686783e-01 5.68 -3.313821768e-01 5.70 -3.195088682e-01 5.72 -3.079170441e-01 5.74 -2.966720780e-01 5.76 -2.858323714e-01 5.78 -2.754461083e-01 5.80 -2.655488554e-01 5.82 -2.561625400e-01 5.84 -2.472954344e-01 5.86 -2.389432917e-01 5.88 -2.310910738e-01 5.90 -2.237151704e-01 5.92 -2.167856631e-01 5.94 -2.102684975e-01 5.96 -2.041273730e-01 5.98 -1.983252660e-01 6.00 -1.928255990e-01