# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Ta3Zr # 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 2022-05-24 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 6.495862261e+02 nan nan 0.92 6.125375988e+02 nan nan 0.94 5.774568600e+02 nan nan 0.96 5.442440294e+02 nan nan 0.98 5.128040340e+02 6.602496011e+02 nan 1.00 4.830464739e+02 6.250823640e+02 nan 1.02 4.548853995e+02 5.916703083e+02 6.132764309e+02 1.04 4.282390992e+02 5.599290797e+02 5.818730435e+02 1.06 4.030298958e+02 5.297782668e+02 5.519677353e+02 1.08 3.791839541e+02 5.011412215e+02 5.234920240e+02 1.10 3.566310958e+02 4.739448869e+02 4.963804591e+02 1.12 3.353046247e+02 4.481196322e+02 4.705704907e+02 1.14 3.151411584e+02 4.235990965e+02 4.460023450e+02 1.16 2.960804692e+02 4.003200383e+02 4.226189037e+02 1.18 2.780653319e+02 3.782221926e+02 4.003655898e+02 1.20 2.610413787e+02 3.572481339e+02 3.791902572e+02 1.22 2.449569608e+02 3.373431454e+02 3.590430853e+02 1.24 2.297630174e+02 3.184550948e+02 3.398764785e+02 1.26 2.154129493e+02 3.005343148e+02 3.216449695e+02 1.28 2.018625002e+02 2.835334895e+02 3.043051266e+02 1.30 1.890696420e+02 2.674075458e+02 2.878154652e+02 1.32 1.769944669e+02 2.521135497e+02 2.721363632e+02 1.34 1.655990836e+02 2.376106073e+02 2.572299794e+02 1.36 1.548475188e+02 2.238597706e+02 2.430601762e+02 1.38 1.447056236e+02 2.108239465e+02 2.295924447e+02 1.40 1.351409841e+02 1.984678117e+02 2.167938338e+02 1.42 1.261228359e+02 1.867577298e+02 2.046328819e+02 1.44 1.176219834e+02 1.756616730e+02 1.930795513e+02 1.46 1.096107226e+02 1.651491471e+02 1.821051660e+02 1.48 1.020627674e+02 1.551911204e+02 1.716823518e+02 1.50 9.495317962e+01 1.457599550e+02 1.617849788e+02 1.52 8.825830238e+01 1.368293417e+02 1.523881068e+02 1.54 8.195569669e+01 1.283742383e+02 1.434679328e+02 1.56 7.602408101e+01 1.203708100e+02 1.350017407e+02 1.58 7.044327370e+01 1.127963725e+02 1.269678532e+02 1.60 6.519413833e+01 1.056293387e+02 1.193455860e+02 1.62 6.025853153e+01 9.884916644e+01 1.121152034e+02 1.64 5.561925347e+01 9.243630988e+01 1.052578766e+02 1.66 5.126000058e+01 8.637217230e+01 9.875564337e+01 1.68 4.716532075e+01 8.063906148e+01 9.259136915e+01 1.70 4.332057049e+01 7.522014693e+01 8.674871050e+01 1.72 3.971187437e+01 7.009941921e+01 8.121207964e+01 1.74 3.632608627e+01 6.526165109e+01 7.596661078e+01 1.76 3.315075265e+01 6.069236045e+01 7.099812778e+01 1.78 3.017407748e+01 5.637777499e+01 6.629311327e+01 1.80 2.738488900e+01 5.230479848e+01 6.183867910e+01 1.82 2.477260803e+01 4.846097862e+01 5.762253810e+01 1.84 2.232721785e+01 4.483447640e+01 5.363297702e+01 1.86 2.003923559e+01 4.141403685e+01 4.985883074e+01 1.88 1.789968499e+01 3.818896116e+01 4.628945745e+01 1.90 1.590007048e+01 3.514908011e+01 4.291471514e+01 1.92 1.403235262e+01 3.228472869e+01 3.972493889e+01 1.94 1.228892465e+01 2.958672198e+01 3.671091933e+01 1.96 1.066259028e+01 2.704633209e+01 3.386388193e+01 1.98 9.146542534e+00 2.465526618e+01 3.117546730e+01 2.00 7.734343650e+00 2.240564554e+01 2.863771223e+01 2.02 6.419906012e+00 2.028998567e+01 2.624303173e+01 2.04 5.197473981e+00 1.830117719e+01 2.398420170e+01 2.06 4.061606668e+00 1.643246774e+01 2.185434245e+01 2.08 3.007161551e+00 1.467744474e+01 1.984690299e+01 2.10 2.029278913e+00 1.303001886e+01 1.795564586e+01 2.12 1.123367067e+00 1.148440835e+01 1.617463285e+01 2.14 2.850883138e-01 1.003512414e+01 1.449821116e+01 2.16 -4.896543871e-01 8.676955498e+00 1.292100026e+01 2.18 -1.204730082e+00 7.404956550e+00 1.143787938e+01 2.20 -1.863791840e+00 6.214433287e+00 1.004397543e+01 2.22 -2.470288175e+00 5.100931265e+00 8.734651603e+00 2.24 -3.027473871e+00 4.060223881e+00 7.505496380e+00 2.26 -3.538420279e+00 3.088301179e+00 6.352313074e+00 2.28 -4.006025073e+00 2.181359206e+00 5.271109836e+00 2.30 -4.433021516e+00 1.335789882e+00 4.258090114e+00 2.32 -4.821987260e+00 5.481713296e-01 3.309643522e+00 2.34 -5.175352680e+00 -1.847413140e-01 2.422337141e+00 2.36 -5.495408798e+00 -8.660246520e-01 1.592907206e+00 2.38 -5.784314785e+00 -1.498595376e+00 8.182511498e-01 2.40 -6.044105092e+00 -2.085218192e+00 9.542004323e-02 2.42 -6.276696199e+00 -2.628513385e+00 -5.783886581e-01 2.44 -6.483893028e+00 -3.130964015e+00 -1.205838024e+00 2.46 -6.667395013e+00 -3.594922758e+00 -1.789458237e+00 2.48 -6.828801864e+00 -4.022618431e+00 -2.331652897e+00 2.50 -6.969619026e+00 -4.416162194e+00 -2.834705032e+00 2.52 -7.091262857e+00 -4.777553451e+00 -3.300782827e+00 2.54 -7.195065533e+00 -5.108685476e+00 -3.731945105e+00 2.56 -7.282279696e+00 -5.411350749e+00 -4.130146549e+00 2.58 -7.354082863e+00 -5.687246042e+00 -4.497242683e+00 2.60 -7.411581597e+00 -5.937987620e+00 -4.834994635e+00 2.62 -7.455815462e+00 -6.165140720e+00 -5.145073663e+00 2.64 -7.487731792e+00 -6.370190362e+00 -5.429065494e+00 2.66 -7.507989331e+00 -6.554536705e+00 -5.688474447e+00 2.68 -7.517819644e+00 -6.719499664e+00 -5.924727371e+00 2.70 -7.518295035e+00 -6.866323279e+00 -6.139177400e+00 2.72 -7.510002324e+00 -6.996179858e+00 -6.333107540e+00 2.74 -7.493732370e+00 -7.110173894e+00 -6.507734074e+00 2.76 -7.470218939e+00 -7.209345788e+00 -6.664209828e+00 2.78 -7.440142371e+00 -7.294675366e+00 -6.803627272e+00 2.80 -7.404133027e+00 -7.367085219e+00 -6.927021474e+00 2.82 -7.362774533e+00 -7.427443861e+00 -7.035372934e+00 2.84 -7.316606835e+00 -7.476568720e+00 -7.129610258e+00 2.86 -7.266129069e+00 -7.515228974e+00 -7.210612732e+00 2.88 -7.211802257e+00 -7.544148238e+00 -7.279212758e+00 2.90 -7.154051850e+00 -7.564007097e+00 -7.336198184e+00 2.92 -7.093270108e+00 -7.575445518e+00 -7.382314520e+00 2.94 -7.029818339e+00 -7.579065122e+00 -7.418267050e+00 2.96 -6.964029006e+00 -7.575431342e+00 -7.444722843e+00 2.98 -6.896207699e+00 -7.565075455e+00 -7.462312669e+00 3.00 -6.826634985e+00 -7.548507444e+00 -7.471649213e+00 3.02 -6.755568154e+00 -7.526184938e+00 -7.473361094e+00 3.04 -6.683242842e+00 -7.497930904e+00 -7.468047613e+00 3.06 -6.609874563e+00 -7.463993212e+00 -7.456269843e+00 3.08 -6.535660140e+00 -7.427455961e+00 -7.438552833e+00 3.10 -6.460779049e+00 -7.387000524e+00 -7.415387672e+00 3.12 -6.385394672e+00 -7.342957060e+00 -7.387233451e+00 3.14 -6.309655478e+00 -7.295664678e+00 -7.354519121e+00 3.16 -6.233696119e+00 -7.245438600e+00 -7.317645248e+00 3.18 -6.157638462e+00 -7.192571643e+00 -7.276985676e+00 3.20 -6.081592550e+00 -7.137335635e+00 -7.232889109e+00 3.22 -6.005657504e+00 -7.079982737e+00 -7.185680591e+00 3.24 -5.929922357e+00 -7.020746693e+00 -7.135662925e+00 3.26 -5.854466847e+00 -6.959844009e+00 -7.083118002e+00 3.28 -5.779362139e+00 -6.897475060e+00 -7.028308061e+00 3.30 -5.704671514e+00 -6.833825134e+00 -6.971476885e+00 3.32 -5.630451003e+00 -6.769065418e+00 -6.912850925e+00 3.34 -5.556749978e+00 -6.703353918e+00 -6.852640365e+00 3.36 -5.483611706e+00 -6.636836329e+00 -6.791040127e+00 3.38 -5.411073861e+00 -6.569646857e+00 -6.728230824e+00 3.40 -5.339169000e+00 -6.501908985e+00 -6.664379651e+00 3.42 -5.267925012e+00 -6.433736197e+00 -6.599641236e+00 3.44 -5.197365520e+00 -6.365232655e+00 -6.534158436e+00 3.46 -5.127510274e+00 -6.296493839e+00 -6.468063092e+00 3.48 -5.058375498e+00 -6.227607146e+00 -6.401319834e+00 3.50 -4.989974220e+00 -6.158652449e+00 -6.330225425e+00 3.52 -4.922316580e+00 -6.089702628e+00 -6.245825737e+00 3.54 -4.855410105e+00 -6.020824064e+00 -6.165051198e+00 3.56 -4.789259974e+00 -5.952077100e+00 -6.098566289e+00 3.58 -4.723869255e+00 -5.883516479e+00 -6.032053666e+00 3.60 -4.659239127e+00 -5.815191749e+00 -5.965585589e+00 3.62 -4.595369085e+00 -5.747147643e+00 -5.899228029e+00 3.64 -4.532257128e+00 -5.679424442e+00 -5.833041100e+00 3.66 -4.469899928e+00 -5.612058300e+00 -5.767079463e+00 3.68 -4.408292995e+00 -5.545081563e+00 -5.701392710e+00 3.70 -4.347430814e+00 -5.478523058e+00 -5.636025722e+00 3.72 -4.287306987e+00 -5.412408366e+00 -5.571019002e+00 3.74 -4.227914347e+00 -5.346760077e+00 -5.506408997e+00 3.76 -4.169245072e+00 -5.281598026e+00 -5.442228391e+00 3.78 -4.111290791e+00 -5.216939518e+00 -5.378506381e+00 3.80 -4.054042665e+00 -5.152799530e+00 -5.315268942e+00 3.82 -3.997491482e+00 -5.089190908e+00 -5.252539067e+00 3.84 -3.941627726e+00 -5.026124541e+00 -5.190336999e+00 3.86 -3.886441646e+00 -4.963609534e+00 -5.128680442e+00 3.88 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-4.121548200e+00 4.24 -2.736548369e+00 -3.883874348e+00 -4.071413940e+00 4.26 -2.705281140e+00 -3.830464849e+00 -4.021875938e+00 4.28 -2.674391571e+00 -3.731472563e+00 -3.972929272e+00 4.30 -2.643875468e+00 -3.461097186e+00 -3.924568773e+00 4.32 -2.613728718e+00 -2.957552765e+00 -3.876789069e+00 4.34 -2.583947274e+00 -2.771203273e+00 -3.829584612e+00 4.36 -2.554527140e+00 -2.732949417e+00 -3.782949715e+00 4.38 -2.525464354e+00 -2.695171992e+00 -3.736878575e+00 4.40 -2.493393380e+00 -2.657862260e+00 -3.691365303e+00 4.42 -2.398757981e+00 -2.621011581e+00 -3.646403942e+00 4.44 -2.086859886e+00 -2.584611418e+00 -3.601988493e+00 4.46 -1.124218799e+00 -2.548653351e+00 -3.558112929e+00 4.48 -5.497044741e-01 -2.513129082e+00 -3.514771214e+00 4.50 -5.364629306e-01 -2.478030444e+00 -3.471957319e+00 4.52 -5.235048247e-01 -2.443349406e+00 -3.429665230e+00 4.54 -5.108255991e-01 -2.409078077e+00 -3.387888966e+00 4.56 -4.984206978e-01 -2.375208713e+00 -3.346622584e+00 4.58 -4.862855706e-01 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