# 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 = NbZr2 # 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 4.227592529e+02 1.12 3.925567426e+02 1.14 3.646644977e+02 1.16 3.388583896e+02 1.18 3.149546959e+02 1.20 2.928057859e+02 1.22 2.722847286e+02 1.24 2.532690718e+02 1.26 2.356367245e+02 1.28 2.192719447e+02 1.30 2.040687230e+02 1.32 1.899326729e+02 1.34 1.767799792e+02 1.36 1.645337220e+02 1.38 1.531209166e+02 1.40 1.424732608e+02 1.42 1.325308535e+02 1.44 1.232434699e+02 1.46 1.145687596e+02 1.48 1.064694674e+02 1.50 9.891129128e+01 1.52 9.185780103e+01 1.54 8.526853894e+01 1.56 7.910229225e+01 1.58 7.333129680e+01 1.60 6.792923695e+01 1.62 6.287195058e+01 1.64 5.813939176e+01 1.66 5.371554125e+01 1.68 4.958559602e+01 1.70 4.573434397e+01 1.72 4.214522357e+01 1.74 3.880049569e+01 1.76 3.568272132e+01 1.78 3.277570493e+01 1.80 3.006456941e+01 1.82 2.753518923e+01 1.84 2.517513072e+01 1.86 2.297373007e+01 1.88 2.092146015e+01 1.90 1.900910137e+01 1.92 1.722705814e+01 1.94 1.556594991e+01 1.96 1.401720248e+01 1.98 1.257312253e+01 2.00 1.122633396e+01 2.02 9.969466170e+00 2.04 8.795114998e+00 2.06 7.696598858e+00 2.08 6.668211026e+00 2.10 5.705380757e+00 2.12 4.804545069e+00 2.14 3.962691787e+00 2.16 3.177322019e+00 2.18 2.445979194e+00 2.20 1.766135129e+00 2.22 1.135154020e+00 2.24 5.504227926e-01 2.26 9.236140621e-03 2.28 -4.910188307e-01 2.30 -9.531081912e-01 2.32 -1.380114497e+00 2.34 -1.775345628e+00 2.36 -2.142027974e+00 2.38 -2.483052565e+00 2.40 -2.800600429e+00 2.42 -3.096277382e+00 2.44 -3.371235801e+00 2.46 -3.626362745e+00 2.48 -3.862446020e+00 2.50 -4.080315721e+00 2.52 -4.280958949e+00 2.54 -4.465577169e+00 2.56 -4.635544261e+00 2.58 -4.792242845e+00 2.60 -4.936995100e+00 2.62 -5.070824755e+00 2.64 -5.193715044e+00 2.66 -5.304616307e+00 2.68 -5.404191078e+00 2.70 -5.493017227e+00 2.72 -5.571602325e+00 2.74 -5.640427884e+00 2.76 -5.700203262e+00 2.78 -5.751509088e+00 2.80 -5.795015399e+00 2.82 -5.831427169e+00 2.84 -5.861229018e+00 2.86 -5.884623656e+00 2.88 -5.901973415e+00 2.90 -5.913640399e+00 2.92 -5.919947943e+00 2.94 -5.921162587e+00 2.96 -5.917495568e+00 2.98 -5.909119768e+00 3.00 -5.896112928e+00 3.02 -5.878723408e+00 3.04 -5.856991225e+00 3.06 -5.830979383e+00 3.08 -5.800859139e+00 3.10 -5.766652412e+00 3.12 -5.728414026e+00 3.14 -5.686181486e+00 3.16 -5.639978382e+00 3.18 -5.589822226e+00 3.20 -5.535737458e+00 3.22 -5.477773304e+00 3.24 -5.416023591e+00 3.26 -5.350643058e+00 3.28 -5.281853003e+00 3.30 -5.209931625e+00 3.32 -5.135191235e+00 3.34 -5.057930255e+00 3.36 -4.978513255e+00 3.38 -4.897224521e+00 3.40 -4.814396866e+00 3.42 -4.730402895e+00 3.44 -4.645658379e+00 3.46 -4.560598549e+00 3.48 -4.475632091e+00 3.50 -4.391089857e+00 3.52 -4.307187341e+00 3.54 -4.224012380e+00 3.56 -4.141537541e+00 3.58 -4.059648239e+00 3.60 -3.978175775e+00 3.62 -3.896927422e+00 3.64 -3.815709941e+00 3.66 -3.734346558e+00 3.68 -3.652688514e+00 3.70 -3.570623238e+00 3.72 -3.488080158e+00 3.74 -3.405034192e+00 3.76 -3.321507103e+00 3.78 -3.237566189e+00 3.80 -3.153320186e+00 3.82 -3.068912324e+00 3.84 -2.984512004e+00 3.86 -2.900264757e+00 3.88 -2.816459662e+00 3.90 -2.733249398e+00 3.92 -2.650848016e+00 3.94 -2.569484443e+00 3.96 -2.489411518e+00 3.98 -2.410913828e+00 4.00 -2.334309592e+00 4.02 -2.259948923e+00 4.04 -2.188099803e+00 4.06 -2.119235440e+00 4.08 -2.053535067e+00 4.10 -1.991172021e+00 4.12 -1.932215600e+00 4.14 -1.876631033e+00 4.16 -1.824293075e+00 4.18 -1.775008285e+00 4.20 -1.728540145e+00 4.22 -1.684632328e+00 4.24 -1.643027383e+00 4.26 -1.603479945e+00 4.28 -1.565764698e+00 4.30 -1.529680274e+00 4.32 -1.495050223e+00 4.34 -1.461722052e+00 4.36 -1.429565171e+00 4.38 -1.398468421e+00 4.40 -1.368337482e+00 4.42 -1.339092356e+00 4.44 -1.310665127e+00 4.46 -1.282998013e+00 4.48 -1.256041652e+00 4.50 -1.229753683e+00 4.52 -1.204097565e+00 4.54 -1.179041589e+00 4.56 -1.154558052e+00 4.58 -1.130622589e+00 4.60 -1.107213624e+00 4.62 -1.084311902e+00 4.64 -1.061900113e+00 4.66 -1.039962584e+00 4.68 -1.018485014e+00 4.70 -9.974543012e-01 4.72 -9.767779127e-01 4.74 -9.566202522e-01 4.76 -9.368723576e-01 4.78 -9.175247685e-01 4.80 -8.985684152e-01 4.82 -8.799945635e-01 4.84 -8.617947661e-01 4.86 -8.439608208e-01 4.88 -8.264847275e-01 4.90 -8.093586498e-01 4.92 -7.925748777e-01 4.94 -7.761257913e-01 4.96 -7.600038218e-01 4.98 -7.442014138e-01 5.00 -7.287109840e-01 5.02 -7.135248782e-01 5.04 -6.986353223e-01 5.06 -6.840343726e-01 5.08 -6.697138562e-01 5.10 -6.556653101e-01 5.12 -6.418799082e-01 5.14 -6.283483882e-01 5.16 -6.150609616e-01 5.18 -6.020072268e-01 5.20 -5.891760643e-01 5.22 -5.765555373e-01 5.24 -5.641327763e-01 5.26 -5.518938780e-01 5.28 -5.398237943e-01 5.30 -5.279062512e-01 5.32 -5.161236742e-01 5.34 -5.044571713e-01 5.36 -4.928865554e-01 5.38 -4.813904666e-01 5.40 -4.699465897e-01 5.42 -4.585320113e-01 5.44 -4.471237696e-01 5.46 -4.356995963e-01 5.48 -4.242389167e-01 5.50 -4.127240521e-01 5.52 -4.011417082e-01 5.54 -3.894845491e-01 5.56 -3.777529375e-01 5.58 -3.659564499e-01 5.60 -3.541152210e-01 5.62 -3.422605845e-01 5.64 -3.304350686e-01 5.66 -3.186902266e-01 5.68 -3.070832780e-01 5.70 -2.956810262e-01 5.72 -2.845519435e-01 5.74 -2.737615894e-01 5.76 -2.633685582e-01 5.78 -2.534212345e-01 5.80 -2.439553949e-01 5.82 -2.349931874e-01 5.84 -2.265431177e-01 5.86 -2.186011867e-01 5.88 -2.111526210e-01 5.90 -2.041740943e-01 5.92 -1.976359943e-01 5.94 -1.915045979e-01 5.96 -1.857439642e-01 5.98 -1.803174611e-01 6.00 -1.751889388e-01