# 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 = 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 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 4.896541307e+02 1.12 4.533916958e+02 1.14 4.199926161e+02 1.16 3.891879068e+02 1.18 3.607474108e+02 1.20 3.344742198e+02 1.22 3.101943001e+02 1.24 2.877480650e+02 1.26 2.669876624e+02 1.28 2.477746759e+02 1.30 2.299787075e+02 1.32 2.134798649e+02 1.34 1.981698574e+02 1.36 1.839505416e+02 1.38 1.707334860e+02 1.40 1.584408407e+02 1.42 1.470036837e+02 1.44 1.363592073e+02 1.46 1.264496399e+02 1.48 1.172221823e+02 1.50 1.086278273e+02 1.52 1.006191063e+02 1.54 9.314921942e+01 1.56 8.617387018e+01 1.58 7.966013673e+01 1.60 7.358401691e+01 1.62 6.791582100e+01 1.64 6.262870989e+01 1.66 5.769774347e+01 1.68 5.310006274e+01 1.70 4.881444822e+01 1.72 4.482113106e+01 1.74 4.110145897e+01 1.76 3.763760897e+01 1.78 3.441243036e+01 1.80 3.140942862e+01 1.82 2.861286678e+01 1.84 2.600854439e+01 1.86 2.358400678e+01 1.88 2.132843465e+01 1.90 1.923200263e+01 1.92 1.728527872e+01 1.94 1.547879384e+01 1.96 1.380294424e+01 1.98 1.224816290e+01 2.00 1.080505128e+01 2.02 9.464533934e+00 2.04 8.218085980e+00 2.06 7.057997940e+00 2.08 5.977645092e+00 2.10 4.971467345e+00 2.12 4.034840591e+00 2.14 3.163757866e+00 2.16 2.354718931e+00 2.18 1.604416597e+00 2.20 9.096343116e-01 2.22 2.672297519e-01 2.24 -3.258006560e-01 2.26 -8.722653015e-01 2.28 -1.374970653e+00 2.30 -1.836724047e+00 2.32 -2.260614068e+00 2.34 -2.649984716e+00 2.36 -3.008264634e+00 2.38 -3.338772711e+00 2.40 -3.644433444e+00 2.42 -3.927743188e+00 2.44 -4.190747320e+00 2.46 -4.435079236e+00 2.48 -4.662014235e+00 2.50 -4.872530371e+00 2.52 -5.067375284e+00 2.54 -5.246245616e+00 2.56 -5.407496558e+00 2.58 -5.552536857e+00 2.60 -5.682932950e+00 2.62 -5.800077619e+00 2.64 -5.904737408e+00 2.66 -5.997162136e+00 2.68 -6.078296719e+00 2.70 -6.148920615e+00 2.72 -6.209689171e+00 2.74 -6.261267236e+00 2.76 -6.303928608e+00 2.78 -6.337844925e+00 2.80 -6.363284361e+00 2.82 -6.380580147e+00 2.84 -6.389951213e+00 2.86 -6.391573272e+00 2.88 -6.385733534e+00 2.90 -6.372738109e+00 2.92 -6.352885065e+00 2.94 -6.326447362e+00 2.96 -6.293665903e+00 2.98 -6.254748919e+00 3.00 -6.209873500e+00 3.02 -6.159186886e+00 3.04 -6.102806781e+00 3.06 -6.040774060e+00 3.08 -5.973258080e+00 3.10 -5.900233759e+00 3.12 -5.821724141e+00 3.14 -5.737746396e+00 3.16 -5.648326111e+00 3.18 -5.553513781e+00 3.20 -5.453404005e+00 3.22 -5.348153843e+00 3.24 -5.238000615e+00 3.26 -5.123274507e+00 3.28 -5.004407036e+00 3.30 -4.881932601e+00 3.32 -4.756486188e+00 3.34 -4.628787217e+00 3.36 -4.499682403e+00 3.38 -4.370064048e+00 3.40 -4.240912570e+00 3.42 -4.113254966e+00 3.44 -3.988111007e+00 3.46 -3.866416488e+00 3.48 -3.748933062e+00 3.50 -3.636173403e+00 3.52 -3.528361736e+00 3.54 -3.425441972e+00 3.56 -3.327125059e+00 3.58 -3.232958211e+00 3.60 -3.142397542e+00 3.62 -3.054870468e+00 3.64 -2.969823353e+00 3.66 -2.886753340e+00 3.68 -2.805228159e+00 3.70 -2.724896512e+00 3.72 -2.645492937e+00 3.74 -2.566837765e+00 3.76 -2.488834290e+00 3.78 -2.411462932e+00 3.80 -2.334772903e+00 3.82 -2.258870998e+00 3.84 -2.183908748e+00 3.86 -2.110068415e+00 3.88 -2.037549532e+00 3.90 -1.966557319e+00 3.92 -1.897294400e+00 3.94 -1.829956784e+00 3.96 -1.764733391e+00 3.98 -1.701806921e+00 4.00 -1.641353840e+00 4.02 -1.583549250e+00 4.04 -1.528438746e+00 4.06 -1.476331452e+00 4.08 -1.427190264e+00 4.10 -1.381025090e+00 4.12 -1.337782629e+00 4.14 -1.297350020e+00 4.16 -1.259565476e+00 4.18 -1.224233031e+00 4.20 -1.191138109e+00 4.22 -1.160061428e+00 4.24 -1.130790031e+00 4.26 -1.103122533e+00 4.28 -1.076874212e+00 4.30 -1.051888717e+00 4.32 -1.028026976e+00 4.34 -1.005166941e+00 4.36 -9.832028369e-01 4.38 -9.620437401e-01 4.40 -9.416118698e-01 4.42 -9.218407979e-01 4.44 -9.026738122e-01 4.46 -8.840624610e-01 4.48 -8.659652418e-01 4.50 -8.483464941e-01 4.52 -8.311754797e-01 4.54 -8.144255901e-01 4.56 -7.980736785e-01 4.58 -7.820995155e-01 4.60 -7.664853335e-01 4.62 -7.512154325e-01 4.64 -7.362758603e-01 4.66 -7.216541501e-01 4.68 -7.073390892e-01 4.70 -6.933205516e-01 4.72 -6.795473689e-01 4.74 -6.661028084e-01 4.76 -6.529277146e-01 4.78 -6.400151653e-01 4.80 -6.273586685e-01 4.82 -6.149521073e-01 4.84 -6.027896933e-01 4.86 -5.908659297e-01 4.88 -5.791755756e-01 4.90 -5.677136172e-01 4.92 -5.564752436e-01 4.94 -5.454558260e-01 4.96 -5.346508984e-01 4.98 -5.240561424e-01 5.00 -5.136673745e-01 5.02 -5.034805334e-01 5.04 -4.934916707e-01 5.06 -4.836969423e-01 5.08 -4.740926009e-01 5.10 -4.646749889e-01 5.12 -4.554405336e-01 5.14 -4.463857422e-01 5.16 -4.375071968e-01 5.18 -4.288015508e-01 5.20 -4.202655262e-01 5.22 -4.118959096e-01 5.24 -4.036895496e-01 5.26 -3.956433549e-01 5.28 -3.877542914e-01 5.30 -3.800193800e-01 5.32 -3.724356947e-01 5.34 -3.650003608e-01 5.36 -3.577105523e-01 5.38 -3.505634906e-01 5.40 -3.435564421e-01 5.42 -3.366867164e-01 5.44 -3.299516639e-01 5.46 -3.233486736e-01 5.48 -3.168751709e-01 5.50 -3.105286144e-01 5.52 -3.043064936e-01 5.54 -2.982063252e-01 5.56 -2.922256496e-01 5.58 -2.863620269e-01 5.60 -2.806130326e-01 5.62 -2.749762521e-01 5.64 -2.694492751e-01 5.66 -2.640296893e-01 5.68 -2.587150728e-01 5.70 -2.535029859e-01 5.72 -2.483909615e-01 5.74 -2.433764946e-01 5.76 -2.384570304e-01 5.78 -2.336299504e-01 5.80 -2.288925570e-01 5.82 -2.242420567e-01 5.84 -2.196755410e-01 5.86 -2.151899680e-01 5.88 -2.107821305e-01 5.90 -2.064486324e-01 5.92 -2.021858601e-01 5.94 -1.979899496e-01 5.96 -1.938567526e-01 5.98 -1.897817979e-01 6.00 -1.857602488e-01