# 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 = HfZr2 # 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 3.231507691e+02 1.12 3.004356958e+02 1.14 2.794366038e+02 1.16 2.599793290e+02 1.18 2.419372297e+02 1.20 2.252138150e+02 1.22 2.097231952e+02 1.24 1.953718741e+02 1.26 1.820608914e+02 1.28 1.697015785e+02 1.30 1.582259508e+02 1.32 1.475693068e+02 1.34 1.376598635e+02 1.36 1.284285815e+02 1.38 1.198143522e+02 1.40 1.117636055e+02 1.42 1.042320127e+02 1.44 9.718975209e+01 1.46 9.061735320e+01 1.48 8.449413265e+01 1.50 7.878865601e+01 1.52 7.346260430e+01 1.54 6.848136724e+01 1.56 6.381813267e+01 1.58 5.945046681e+01 1.60 5.535389744e+01 1.62 5.150523175e+01 1.64 4.788559589e+01 1.66 4.448280935e+01 1.68 4.128882933e+01 1.70 3.829627218e+01 1.72 3.549646280e+01 1.74 3.287908266e+01 1.76 3.043204054e+01 1.78 2.814323824e+01 1.80 2.600036434e+01 1.82 2.399162978e+01 1.84 2.210776137e+01 1.86 2.034177801e+01 1.88 1.868787996e+01 1.90 1.713925659e+01 1.92 1.568730131e+01 1.94 1.432200881e+01 1.96 1.303418223e+01 1.98 1.181711200e+01 2.00 1.066632929e+01 2.02 9.578588076e+00 2.04 8.550953147e+00 2.06 7.580744471e+00 2.08 6.665846055e+00 2.10 5.804469350e+00 2.12 4.995062768e+00 2.14 4.235701367e+00 2.16 3.524241244e+00 2.18 2.857814151e+00 2.20 2.233097489e+00 2.22 1.646860545e+00 2.24 1.096693725e+00 2.26 5.812527931e-01 2.28 9.980803718e-02 2.30 -3.481079566e-01 2.32 -7.640567357e-01 2.34 -1.150742701e+00 2.36 -1.511400824e+00 2.38 -1.849126679e+00 2.40 -2.166063584e+00 2.42 -2.463557664e+00 2.44 -2.742342070e+00 2.46 -3.002843548e+00 2.48 -3.245438061e+00 2.50 -3.470643874e+00 2.52 -3.679263749e+00 2.54 -3.872459335e+00 2.56 -4.051717577e+00 2.58 -4.218633157e+00 2.60 -4.374945057e+00 2.62 -4.521875335e+00 2.64 -4.659447391e+00 2.66 -4.786601639e+00 2.68 -4.902565674e+00 2.70 -5.007276216e+00 2.72 -5.101042454e+00 2.74 -5.184183244e+00 2.76 -5.257459887e+00 2.78 -5.321440925e+00 2.80 -5.376810159e+00 2.82 -5.424311596e+00 2.84 -5.464727678e+00 2.86 -5.498576149e+00 2.88 -5.526297235e+00 2.90 -5.548630621e+00 2.92 -5.566010773e+00 2.94 -5.578639432e+00 2.96 -5.586653494e+00 2.98 -5.590152146e+00 3.00 -5.589151032e+00 3.02 -5.583843191e+00 3.04 -5.574236603e+00 3.06 -5.560328696e+00 3.08 -5.542389552e+00 3.10 -5.520384855e+00 3.12 -5.494381239e+00 3.14 -5.464429664e+00 3.16 -5.430563918e+00 3.18 -5.392803301e+00 3.20 -5.351160537e+00 3.22 -5.305655158e+00 3.24 -5.256330364e+00 3.26 -5.203269378e+00 3.28 -5.146605908e+00 3.30 -5.086525465e+00 3.32 -5.023260184e+00 3.34 -4.957050174e+00 3.36 -4.888303904e+00 3.38 -4.817380299e+00 3.40 -4.744788367e+00 3.42 -4.671150819e+00 3.44 -4.597179685e+00 3.46 -4.523613442e+00 3.48 -4.451130893e+00 3.50 -4.380269786e+00 3.52 -4.311375564e+00 3.54 -4.244591546e+00 3.56 -4.179885057e+00 3.58 -4.117093582e+00 3.60 -4.055974661e+00 3.62 -3.996248224e+00 3.64 -3.937626739e+00 3.66 -3.879833717e+00 3.68 -3.822613039e+00 3.70 -3.765732495e+00 3.72 -3.708983872e+00 3.74 -3.652181313e+00 3.76 -3.595158891e+00 3.78 -3.537767757e+00 3.80 -3.479873582e+00 3.82 -3.421354699e+00 3.84 -3.362102229e+00 3.86 -3.301985767e+00 3.88 -3.241017383e+00 3.90 -3.179114251e+00 3.92 -3.116291897e+00 3.94 -3.052635289e+00 3.96 -2.988316321e+00 3.98 -2.923604783e+00 4.00 -2.858866946e+00 4.02 -2.794562016e+00 4.04 -2.731000206e+00 4.06 -2.669009113e+00 4.08 -2.608840185e+00 4.10 -2.550837035e+00 4.12 -2.495226677e+00 4.14 -2.442114715e+00 4.16 -2.391497173e+00 4.18 -2.343282813e+00 4.20 -2.297319094e+00 4.22 -2.253416246e+00 4.24 -2.211366216e+00 4.26 -2.170955588e+00 4.28 -2.131973339e+00 4.30 -2.094215059e+00 4.32 -2.057485697e+00 4.34 -2.021602718e+00 4.36 -1.986400558e+00 4.38 -1.951736192e+00 4.40 -1.917494471e+00 4.42 -1.883591612e+00 4.44 -1.849975621e+00 4.46 -1.816623407e+00 4.48 -1.783535152e+00 4.50 -1.750727524e+00 4.52 -1.718227061e+00 4.54 -1.686064601e+00 4.56 -1.654271163e+00 4.58 -1.622875306e+00 4.60 -1.591901702e+00 4.62 -1.561370602e+00 4.64 -1.531297846e+00 4.66 -1.501695179e+00 4.68 -1.472570758e+00 4.70 -1.443929748e+00 4.72 -1.415643569e+00 4.74 -1.387998635e+00 4.76 -1.360834309e+00 4.78 -1.334148839e+00 4.80 -1.307939205e+00 4.82 -1.282201383e+00 4.84 -1.256930546e+00 4.86 -1.232121221e+00 4.88 -1.207767416e+00 4.90 -1.183862717e+00 4.92 -1.160400358e+00 4.94 -1.137373272e+00 4.96 -1.114774126e+00 4.98 -1.092595342e+00 5.00 -1.070829103e+00 5.02 -1.049467349e+00 5.04 -1.028501765e+00 5.06 -1.007923751e+00 5.08 -9.877243924e-01 5.10 -9.678944120e-01 5.12 -9.484241174e-01 5.14 -9.293033393e-01 5.16 -9.105213538e-01 5.18 -8.920668053e-01 5.20 -8.739276107e-01 5.22 -8.560908665e-01 5.24 -8.385427407e-01 5.26 -8.212683762e-01 5.28 -8.042517837e-01 5.30 -7.874757627e-01 5.32 -7.709218293e-01 5.34 -7.545701966e-01 5.36 -7.383997946e-01 5.38 -7.223883841e-01 5.40 -7.065127638e-01 5.42 -6.907491239e-01 5.44 -6.750735704e-01 5.46 -6.594628447e-01 5.48 -6.438952956e-01 5.50 -6.283520493e-01 5.52 -6.128184624e-01 5.54 -5.972856598e-01 5.56 -5.817522404e-01 5.58 -5.662257669e-01 5.60 -5.507240932e-01 5.62 -5.352760103e-01 5.64 -5.199212622e-01 5.66 -5.047094896e-01 5.68 -4.896982485e-01 5.70 -4.749500388e-01 5.72 -4.605286398e-01 5.74 -4.464951916e-01 5.76 -4.329043240e-01 5.78 -4.198010240e-01 5.80 -4.072182730e-01 5.82 -3.951759808e-01 5.84 -3.836808661e-01 5.86 -3.727274462e-01 5.88 -3.622996073e-01 5.90 -3.523726704e-01 5.92 -3.429155206e-01 5.94 -3.338926708e-01 5.96 -3.252660712e-01 5.98 -3.169965771e-01 6.00 -3.090450677e-01