# 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 = HfZr3 # 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 2.921180444e+02 nan nan 0.92 2.779170150e+02 nan nan 0.94 2.643548032e+02 nan nan 0.96 2.514033692e+02 nan nan 0.98 2.390358981e+02 2.993489266e+02 nan 1.00 2.272267466e+02 2.858638335e+02 nan 1.02 2.159513917e+02 2.729443305e+02 2.628625775e+02 1.04 2.051863818e+02 2.605670656e+02 2.515725427e+02 1.06 1.949092897e+02 2.487096571e+02 2.407295750e+02 1.08 1.850986678e+02 2.373506527e+02 2.303163627e+02 1.10 1.757340052e+02 2.264694903e+02 2.203162648e+02 1.12 1.667956869e+02 2.160464605e+02 2.107132844e+02 1.14 1.582649545e+02 2.060626714e+02 2.014920440e+02 1.16 1.501238688e+02 1.965000132e+02 1.926377610e+02 1.18 1.423552737e+02 1.873411266e+02 1.841362247e+02 1.20 1.349427625e+02 1.785693701e+02 1.759737743e+02 1.22 1.278706446e+02 1.701687911e+02 1.681372769e+02 1.24 1.211239145e+02 1.621240961e+02 1.606141075e+02 1.26 1.146882219e+02 1.544206236e+02 1.533921288e+02 1.28 1.085498428e+02 1.470443173e+02 1.464596727e+02 1.30 1.026956522e+02 1.399817013e+02 1.398055217e+02 1.32 9.711309810e+01 1.332198553e+02 1.334188913e+02 1.34 9.179017639e+01 1.267463917e+02 1.272894134e+02 1.36 8.671540680e+01 1.205494332e+02 1.214071202e+02 1.38 8.187781013e+01 1.146175918e+02 1.157624283e+02 1.40 7.726688633e+01 1.089399478e+02 1.103461240e+02 1.42 7.287259360e+01 1.035060311e+02 1.051493490e+02 1.44 6.868532836e+01 9.830580167e+01 1.001635863e+02 1.46 6.469590613e+01 9.332963221e+01 9.538064738e+01 1.48 6.089554326e+01 8.856829073e+01 9.079265906e+01 1.50 5.727583941e+01 8.401292415e+01 8.639205150e+01 1.52 5.382876082e+01 7.965504260e+01 8.217154635e+01 1.54 5.054662437e+01 7.548650434e+01 7.812414550e+01 1.56 4.742208223e+01 7.149950127e+01 7.424312016e+01 1.58 4.444810727e+01 6.768654513e+01 7.052200051e+01 1.60 4.161797909e+01 6.404045426e+01 6.695456560e+01 1.62 3.892527061e+01 6.055434087e+01 6.353483374e+01 1.64 3.636383532e+01 5.722159892e+01 6.025705328e+01 1.66 3.392779505e+01 5.403589244e+01 5.711569365e+01 1.68 3.161152829e+01 5.099114441e+01 5.410543687e+01 1.70 2.940965897e+01 4.808152597e+01 5.122116928e+01 1.72 2.731704583e+01 4.530144613e+01 4.845797369e+01 1.74 2.532877215e+01 4.264554204e+01 4.581112176e+01 1.76 2.344013590e+01 4.010866968e+01 4.327606674e+01 1.78 2.164664020e+01 3.768589484e+01 4.084843643e+01 1.80 1.994398470e+01 3.537248449e+01 3.852402650e+01 1.82 1.832805707e+01 3.316389848e+01 3.629879395e+01 1.84 1.679492484e+01 3.105578166e+01 3.416885095e+01 1.86 1.534082755e+01 2.904395624e+01 3.213045884e+01 1.88 1.396216927e+01 2.712441454e+01 3.018002236e+01 1.90 1.265551144e+01 2.529331200e+01 2.831408420e+01 1.92 1.141756606e+01 2.354696047e+01 2.652931963e+01 1.94 1.024518912e+01 2.188182187e+01 2.482253141e+01 1.96 9.135374349e+00 2.029450196e+01 2.319064489e+01 1.98 8.085247233e+00 1.878174439e+01 2.163070310e+01 2.00 7.092059285e+00 1.734042514e+01 2.013986237e+01 2.02 6.153182573e+00 1.596754718e+01 1.871538812e+01 2.04 5.266104485e+00 1.466023534e+01 1.735465064e+01 2.06 4.428422719e+00 1.341573124e+01 1.605512108e+01 2.08 3.637840499e+00 1.223138864e+01 1.481436757e+01 2.10 2.892161991e+00 1.110466880e+01 1.363005149e+01 2.12 2.189287926e+00 1.003313610e+01 1.249992392e+01 2.14 1.527211405e+00 9.014453926e+00 1.142182220e+01 2.16 9.040138998e-01 8.046380542e+00 1.039366661e+01 2.18 3.178614130e-01 7.126765309e+00 9.413457211e+00 2.20 -2.329991824e-01 6.253544964e+00 8.479270774e+00 2.22 -7.502436538e-01 5.424740072e+00 7.589257868e+00 2.24 -1.235473759e+00 4.638451638e+00 6.741640034e+00 2.26 -1.690220456e+00 3.892857844e+00 5.934707028e+00 2.28 -2.115946974e+00 3.186210926e+00 5.166814002e+00 2.30 -2.514051744e+00 2.516834182e+00 4.436379194e+00 2.32 -2.885871212e+00 1.883119092e+00 3.741881628e+00 2.34 -3.232682520e+00 1.283522571e+00 3.081858805e+00 2.36 -3.555706080e+00 7.165643255e-01 2.454904464e+00 2.38 -3.856108029e+00 1.808243167e-01 1.859666437e+00 2.40 -4.135002583e+00 -3.250580158e-01 1.294844591e+00 2.42 -4.393454285e+00 -8.023815436e-01 7.591888379e-01 2.44 -4.632480158e+00 -1.252391455e+00 2.514972298e-01 2.46 -4.853051761e+00 -1.676283103e+00 -2.293858706e-01 2.48 -5.056093234e+00 -2.075203945e+00 -6.845715581e-01 2.50 -5.242476126e+00 -2.450255403e+00 -1.115128079e+00 2.52 -5.413032215e+00 -2.802494654e+00 -1.522082455e+00 2.54 -5.568557451e+00 -3.132936350e+00 -1.906422062e+00 2.56 -5.709813404e+00 -3.442554273e+00 -2.269096125e+00 2.58 -5.837528652e+00 -3.732282924e+00 -2.611017174e+00 2.60 -5.952400121e+00 -4.003019057e+00 -2.933062438e+00 2.62 -6.055094365e+00 -4.255623141e+00 -3.236075183e+00 2.64 -6.146248802e+00 -4.490920777e+00 -3.520865998e+00 2.66 -6.226472895e+00 -4.709704054e+00 -3.788214043e+00 2.68 -6.296349297e+00 -4.912726567e+00 -4.038868232e+00 2.70 -6.356434936e+00 -5.100693811e+00 -4.273548387e+00 2.72 -6.407262070e+00 -5.274281332e+00 -4.492946335e+00 2.74 -6.449339298e+00 -5.434139251e+00 -4.697726972e+00 2.76 -6.483148961e+00 -5.580892833e+00 -4.888528843e+00 2.78 -6.509121420e+00 -5.715139114e+00 -5.065958812e+00 2.80 -6.527654753e+00 -5.837449297e+00 -5.230595385e+00 2.82 -6.539132617e+00 -5.948373369e+00 -5.382995364e+00 2.84 -6.543925298e+00 -6.048440878e+00 -5.523694754e+00 2.86 -6.542418851e+00 -6.138161600e+00 -5.653209491e+00 2.88 -6.535030362e+00 -6.218026178e+00 -5.772036146e+00 2.90 -6.521880402e+00 -6.288506740e+00 -5.880652595e+00 2.92 -6.503362088e+00 -6.350057511e+00 -5.979518683e+00 2.94 -6.479811492e+00 -6.403115395e+00 -6.069076849e+00 2.96 -6.451522759e+00 -6.448100551e+00 -6.149752736e+00 2.98 -6.418778662e+00 -6.485416943e+00 -6.221955789e+00 3.00 -6.381850934e+00 -6.515452883e+00 -6.286079816e+00 3.02 -6.341000598e+00 -6.538581586e+00 -6.342503546e+00 3.04 -6.296478287e+00 -6.555162053e+00 -6.391591154e+00 3.06 -6.248524559e+00 -6.565538893e+00 -6.433692782e+00 3.08 -6.197370208e+00 -6.570040400e+00 -6.469144034e+00 3.10 -6.143236563e+00 -6.568972433e+00 -6.498249155e+00 3.12 -6.086335787e+00 -6.562617754e+00 -6.521285918e+00 3.14 -6.026871162e+00 -6.551248911e+00 -6.538523116e+00 3.16 -5.965037376e+00 -6.535128924e+00 -6.550221342e+00 3.18 -5.901020795e+00 -6.514511528e+00 -6.556633161e+00 3.20 -5.834999735e+00 -6.489641419e+00 -6.558003285e+00 3.22 -5.767144725e+00 -6.460754493e+00 -6.554568741e+00 3.24 -5.697618765e+00 -6.428078085e+00 -6.546559041e+00 3.26 -5.626577572e+00 -6.391831200e+00 -6.534196348e+00 3.28 -5.554169831e+00 -6.352224741e+00 -6.517695650e+00 3.30 -5.480537431e+00 -6.309461737e+00 -6.497264916e+00 3.32 -5.405815692e+00 -6.263737564e+00 -6.473105268e+00 3.34 -5.330133600e+00 -6.215240159e+00 -6.445411139e+00 3.36 -5.253614022e+00 -6.164150238e+00 -6.414370435e+00 3.38 -5.176373921e+00 -6.110641502e+00 -6.380164695e+00 3.40 -5.098524565e+00 -6.054880842e+00 -6.342969244e+00 3.42 -5.020171732e+00 -5.997028543e+00 -6.302953353e+00 3.44 -4.941415903e+00 -5.937238479e+00 -6.260280389e+00 3.46 -4.862352461e+00 -5.875658305e+00 -6.215107964e+00 3.48 -4.783071871e+00 -5.812429650e+00 -6.167604630e+00 3.50 -4.703659863e+00 -5.747688295e+00 -6.118331265e+00 3.52 -4.624197614e+00 -5.681564362e+00 -6.068447467e+00 3.54 -4.544761908e+00 -5.614182483e+00 -6.016291092e+00 3.56 -4.465425313e+00 -5.545661978e+00 -5.960796921e+00 3.58 -4.386256337e+00 -5.476117022e+00 -5.903634928e+00 3.60 -4.307319582e+00 -5.405656810e+00 -5.844926500e+00 3.62 -4.228675902e+00 -5.334385716e+00 -5.784788393e+00 3.64 -4.150382546e+00 -5.262403454e+00 -5.723332866e+00 3.66 -4.072493299e+00 -5.189805226e+00 -5.660667806e+00 3.68 -3.995058626e+00 -5.116681878e+00 -5.596896853e+00 3.70 -3.918125800e+00 -5.043120039e+00 -5.532119526e+00 3.72 -3.841739034e+00 -4.969202268e+00 -5.466431336e+00 3.74 -3.765939610e+00 -4.895007189e+00 -5.399923908e+00 3.76 -3.690765992e+00 -4.820609627e+00 -5.332685096e+00 3.78 -3.616253953e+00 -4.746080741e+00 -5.264799093e+00 3.80 -3.542436682e+00 -4.671488148e+00 -5.196346544e+00 3.82 -3.469344900e+00 -4.596896052e+00 -5.127404650e+00 3.84 -3.397006959e+00 -4.522365360e+00 -5.058047279e+00 3.86 -3.325448952e+00 -4.447953803e+00 -4.988345064e+00 3.88 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-2.210252500e+00 -2.637347310e+00 4.60 -4.227189691e-01 -2.167157844e+00 -2.582798944e+00 4.62 -4.151989556e-01 -2.124662035e+00 -2.528998331e+00 4.64 -4.077960475e-01 -2.082765608e+00 -2.475948545e+00 4.66 -4.005093183e-01 -2.041468654e+00 -2.423651958e+00 4.68 -3.933378037e-01 -2.000770837e+00 -2.372110273e+00 4.70 -3.862805038e-01 -1.960671419e+00 -2.321324553e+00 4.72 -3.793363862e-01 -1.921169276e+00 -2.271295250e+00 4.74 -3.725043884e-01 -1.882262924e+00 -2.222022241e+00 4.76 -3.657834204e-01 -1.843950528e+00 -2.173504847e+00 4.78 -3.591723670e-01 -1.806229929e+00 -2.125741870e+00 4.80 -3.526700902e-01 -1.769098655e+00 -2.078731613e+00 4.82 -3.462754312e-01 -1.732553941e+00 -2.032471905e+00 4.84 -3.399872126e-01 -1.696592744e+00 -1.986960131e+00 4.86 -3.338042402e-01 -1.661211760e+00 -1.942193253e+00 4.88 -3.277253050e-01 -1.626407435e+00 -1.898167830e+00 4.90 -3.217491848e-01 -1.592175985e+00 -1.854880046e+00 4.92 -3.150782763e-01 -1.556287679e+00 -1.810663988e+00 4.94 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