# 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 = HfNb3 # 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 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 4.386125842e+02 nan nan 1.14 4.058502990e+02 nan nan 1.16 3.756323910e+02 nan nan 1.18 3.477347471e+02 nan nan 1.20 3.219555963e+02 nan nan 1.22 2.981134169e+02 nan nan 1.24 2.760446428e+02 nan nan 1.26 2.556018059e+02 3.817578651e+02 nan 1.28 2.366511111e+02 3.555689596e+02 4.024403169e+02 1.30 2.190724078e+02 3.312353154e+02 3.755611558e+02 1.32 2.027605220e+02 3.086110325e+02 3.505452520e+02 1.34 1.876225019e+02 2.875624919e+02 3.272397751e+02 1.36 1.735716171e+02 2.679673806e+02 3.055082875e+02 1.38 1.605265882e+02 2.497133553e+02 2.852317098e+02 1.40 1.484138665e+02 2.326979550e+02 2.663053702e+02 1.42 1.371658065e+02 2.168271109e+02 2.486336011e+02 1.44 1.267178027e+02 2.020127609e+02 2.321266391e+02 1.46 1.170066946e+02 1.881732540e+02 2.167012560e+02 1.48 1.079711263e+02 1.752347069e+02 2.022797602e+02 1.50 9.955392337e+01 1.631304925e+02 1.887899150e+02 1.52 9.170389260e+01 1.517995928e+02 1.761653167e+02 1.54 8.437683636e+01 1.411866045e+02 1.643447648e+02 1.56 7.753505334e+01 1.312426566e+02 1.532716868e+02 1.58 7.114552514e+01 1.219246584e+02 1.428936462e+02 1.60 6.517851195e+01 1.131934401e+02 1.331627973e+02 1.62 5.962579773e+01 1.050129553e+02 1.240354940e+02 1.64 5.447308541e+01 9.734957754e+01 1.154710540e+02 1.66 4.969334610e+01 9.017159171e+01 1.074309536e+02 1.68 4.526145387e+01 8.344916102e+01 9.987917398e+01 1.70 4.115410208e+01 7.715424693e+01 9.278283504e+01 1.72 3.734919626e+01 7.126034354e+01 8.611213336e+01 1.74 3.382575915e+01 6.574205748e+01 7.983973689e+01 1.76 3.056390522e+01 6.058576264e+01 7.394049493e+01 1.78 2.754516244e+01 5.577896059e+01 6.839165819e+01 1.80 2.475221560e+01 5.129725004e+01 6.317532134e+01 1.82 2.216902274e+01 4.711590809e+01 5.829304052e+01 1.84 1.978055966e+01 4.321303225e+01 5.373041889e+01 1.86 1.757279462e+01 3.956961601e+01 4.946882844e+01 1.88 1.553272654e+01 3.616945968e+01 4.549014310e+01 1.90 1.364836982e+01 3.299863673e+01 4.177681224e+01 1.92 1.190873084e+01 3.004458474e+01 3.831181897e+01 1.94 1.030367209e+01 2.729528344e+01 3.507905659e+01 1.96 8.823680987e+00 2.473867807e+01 3.206338576e+01 1.98 7.459715792e+00 2.236259395e+01 2.925061842e+01 2.00 6.203130379e+00 2.015479341e+01 2.662730495e+01 2.02 5.045809591e+00 1.810316487e+01 2.418068499e+01 2.04 3.980222193e+00 1.619597853e+01 2.189861129e+01 2.06 2.999337583e+00 1.442214708e+01 1.976963626e+01 2.08 2.096465434e+00 1.277145234e+01 1.778308422e+01 2.10 1.265162704e+00 1.123466731e+01 1.592918736e+01 2.12 4.992818692e-01 9.803586618e+00 1.419922310e+01 2.14 -2.069505925e-01 8.470871087e+00 1.258555472e+01 2.16 -8.586966224e-01 7.230075076e+00 1.108151929e+01 2.18 -1.460469996e+00 6.075393777e+00 9.681130773e+00 2.20 -2.016140303e+00 5.001557701e+00 8.378675235e+00 2.22 -2.529060636e+00 4.003727794e+00 7.168306910e+00 2.24 -3.002201998e+00 3.077425639e+00 6.043911322e+00 2.26 -3.438270339e+00 2.218443260e+00 4.999166486e+00 2.28 -3.839708366e+00 1.422717781e+00 4.027981853e+00 2.30 -4.208748618e+00 6.862745612e-01 3.124656514e+00 2.32 -4.547537158e+00 5.106065073e-03 2.284050260e+00 2.34 -4.857967125e+00 -6.247941811e-01 1.501633488e+00 2.36 -5.141887569e+00 -1.207325285e+00 7.734414236e-01 2.38 -5.400944209e+00 -1.746219685e+00 9.604733422e-02 2.40 -5.636732834e+00 -2.244875457e+00 -5.335602205e-01 2.42 -5.850834069e+00 -2.706386610e+00 -1.118085140e+00 2.44 -6.044836477e+00 -3.133521604e+00 -1.660016104e+00 2.46 -6.220280269e+00 -3.528740168e+00 -2.161825436e+00 2.48 -6.378535372e+00 -3.894227843e+00 -2.625859855e+00 2.50 -6.520687552e+00 -4.231949716e+00 -3.054461508e+00 2.52 -6.647510572e+00 -4.543715361e+00 -3.449882805e+00 2.54 -6.759534032e+00 -4.831239116e+00 -3.814220728e+00 2.56 -6.856271853e+00 -5.096174293e+00 -4.149376426e+00 2.58 -6.937833567e+00 -5.340090617e+00 -4.457041816e+00 2.60 -7.005156354e+00 -5.564522274e+00 -4.738823240e+00 2.62 -7.059031881e+00 -5.770767312e+00 -4.996175039e+00 2.64 -7.100206119e+00 -5.959923673e+00 -5.230549951e+00 2.66 -7.129287654e+00 -6.132829892e+00 -5.443414580e+00 2.68 -7.146851475e+00 -6.290100857e+00 -5.636265985e+00 2.70 -7.153454558e+00 -6.432231496e+00 -5.810622459e+00 2.72 -7.149686409e+00 -6.559718604e+00 -5.967994562e+00 2.74 -7.136404552e+00 -6.673109295e+00 -6.109839795e+00 2.76 -7.114013088e+00 -6.773108242e+00 -6.237549227e+00 2.78 -7.082553129e+00 -6.860413143e+00 -6.352380565e+00 2.80 -7.042051336e+00 -6.935383073e+00 -6.455466240e+00 2.82 -6.992620875e+00 -6.997875880e+00 -6.547800988e+00 2.84 -6.934471879e+00 -7.048831309e+00 -6.630250110e+00 2.86 -6.867847845e+00 -7.089142757e+00 -6.703292681e+00 2.88 -6.793245648e+00 -7.119647881e+00 -6.766875012e+00 2.90 -6.710963901e+00 -7.141036245e+00 -6.821791032e+00 2.92 -6.621336122e+00 -7.153882855e+00 -6.868756692e+00 2.94 -6.524616174e+00 -7.158712456e+00 -6.908616923e+00 2.96 -6.420975118e+00 -7.155996714e+00 -6.941958077e+00 2.98 -6.310529663e+00 -7.146320462e+00 -6.969273991e+00 3.00 -6.193389889e+00 -7.130194969e+00 -6.990946938e+00 3.02 -6.069713509e+00 -7.107691202e+00 -7.007236518e+00 3.04 -5.939754767e+00 -7.078711943e+00 -7.018274275e+00 3.06 -5.803903364e+00 -7.043122024e+00 -7.024280993e+00 3.08 -5.662708250e+00 -7.000899127e+00 -7.025229094e+00 3.10 -5.516883869e+00 -6.951884428e+00 -7.020689847e+00 3.12 -5.367297285e+00 -6.895965270e+00 -7.010286426e+00 3.14 -5.214934903e+00 -6.833034956e+00 -6.993724406e+00 3.16 -5.060853266e+00 -6.763005831e+00 -6.970790149e+00 3.18 -4.906118127e+00 -6.685826296e+00 -6.941394059e+00 3.20 -4.751742932e+00 -6.601501513e+00 -6.905493955e+00 3.22 -4.598633162e+00 -6.510114970e+00 -6.863136608e+00 3.24 -4.447547624e+00 -6.411849328e+00 -6.814440600e+00 3.26 -4.299076346e+00 -6.307001334e+00 -6.759591987e+00 3.28 -4.153638661e+00 -6.195988983e+00 -6.698835406e+00 3.30 -4.011495227e+00 -6.079348088e+00 -6.632458505e+00 3.32 -3.872772087e+00 -5.957720678e+00 -6.560770600e+00 3.34 -3.737492022e+00 -5.831825423e+00 -6.484079354e+00 3.36 -3.605617186e+00 -5.702489043e+00 -6.402670708e+00 3.38 -3.476987211e+00 -5.570543978e+00 -6.316795350e+00 3.40 -3.351682704e+00 -5.436859876e+00 -6.226662077e+00 3.42 -3.229559730e+00 -5.302294047e+00 -6.132436213e+00 3.44 -3.110592918e+00 -5.167645654e+00 -6.034243248e+00 3.46 -2.994787846e+00 -5.033605344e+00 -5.932113663e+00 3.48 -2.882170805e+00 -4.900707335e+00 -5.826195522e+00 3.50 -2.772774650e+00 -4.769298534e+00 -5.716435267e+00 3.52 -2.666624227e+00 -4.639530137e+00 -5.602801146e+00 3.54 -2.563725604e+00 -4.511374131e+00 -5.485226960e+00 3.56 -2.464062839e+00 -4.384657554e+00 -5.363616647e+00 3.58 -2.367599519e+00 -4.259106229e+00 -5.237851882e+00 3.60 -2.274286069e+00 -4.134389770e+00 -5.107803489e+00 3.62 -2.184066140e+00 -4.010162335e+00 -4.973347566e+00 3.64 -2.096881321e+00 -3.886097565e+00 -4.834387156e+00 3.66 -2.012671997e+00 -3.761916710e+00 -4.690879552e+00 3.68 -1.931375912e+00 -3.637411161e+00 -4.542868251e+00 3.70 -1.852928396e+00 -3.512459885e+00 -4.390518194e+00 3.72 -1.777265967e+00 -3.387043113e+00 -4.234150857e+00 3.74 -1.704333963e+00 -3.261250500e+00 -4.074272428e+00 3.76 -1.634095561e+00 -3.135284607e+00 -3.911589516e+00 3.78 -1.566538203e+00 -3.009458520e+00 -3.747006766e+00 3.80 -1.501674642e+00 -2.884186992e+00 -3.581602336e+00 3.82 -1.439537114e+00 -2.759970449e+00 -3.416582375e+00 3.84 -1.380167173e+00 -2.637373469e+00 -3.253221032e+00 3.86 -1.323581458e+00 -2.516972788e+00 -3.092758465e+00 3.88 -1.269853775e+00 -2.399437901e+00 -2.936488349e+00 3.90 -1.218960218e+00 -2.285331700e+00 -2.785465975e+00 3.92 -1.170875670e+00 -2.175206972e+00 -2.640635137e+00 3.94 -1.125557889e+00 -2.069554726e+00 -2.502756994e+00 3.96 -1.082938975e+00 -1.968790357e+00 -2.372396746e+00 3.98 -1.042926636e+00 -1.873244108e+00 -2.249921177e+00 4.00 -1.005408479e+00 -1.783155633e+00 -2.135506735e+00 4.02 -9.702565210e-01 -1.698679424e+00 -2.029156466e+00 4.04 -9.373313643e-01 -1.619765247e+00 -1.930722123e+00 4.06 -9.064862609e-01 -1.546567005e+00 -1.839929801e+00 4.08 -8.775710961e-01 -1.478848584e+00 -1.756408128e+00 4.10 -8.504359079e-01 -1.416398850e+00 -1.679715511e+00 4.12 -8.249339026e-01 -1.358938853e+00 -1.609365219e+00 4.14 -8.009239118e-01 -1.306138335e+00 -1.544847505e+00 4.16 -7.782722846e-01 -1.257633875e+00 -1.485648016e+00 4.18 -7.568541815e-01 -1.213046608e+00 -1.431262329e+00 4.20 -7.365543647e-01 -1.171997671e+00 -1.381206667e+00 4.22 -7.172674955e-01 -1.134120442e+00 -1.335025179e+00 4.24 -6.988981266e-01 -1.099069475e+00 -1.292294538e+00 4.26 -6.813604650e-01 -1.066524769e+00 -1.252626370e+00 4.28 -6.645292092e-01 -1.036194277e+00 -1.215667584e+00 4.30 -6.484424427e-01 -1.007822737e+00 -1.181099613e+00 4.32 -6.329799765e-01 -9.811828220e-01 -1.148636991e+00 4.34 -6.180887683e-01 -9.560738130e-01 -1.118025132e+00 4.36 -6.037220219e-01 -9.323200043e-01 -1.089037825e+00 4.38 -5.898385338e-01 -9.097686461e-01 -1.061474820e+00 4.40 -5.764020589e-01 -8.882875819e-01 -1.035159447e+00 4.42 -5.633807013e-01 -8.677627227e-01 -1.009936274e+00 4.44 -5.507476142e-01 -8.480957219e-01 -9.856731180e-01 4.46 -5.384456923e-01 -8.292018661e-01 -9.621510759e-01 4.48 -5.265194989e-01 -8.110080908e-01 -9.394761483e-01 4.50 -5.149133933e-01 -7.934512870e-01 -9.174509114e-01 4.52 -5.036104344e-01 -7.764768899e-01 -8.960080168e-01 4.54 -4.925955272e-01 -7.600376283e-01 -8.750963825e-01 4.56 -4.818551697e-01 -7.440924506e-01 -8.546809886e-01 4.58 -4.713772411e-01 -7.286056426e-01 -8.347422356e-01 4.60 -4.611508196e-01 -7.135460705e-01 -8.152745117e-01 4.62 -4.511660133e-01 -6.988865024e-01 -7.962837777e-01 4.64 -4.414138241e-01 -6.846030505e-01 -7.777834052e-01 4.66 -4.318860298e-01 -6.706747015e-01 -7.597901531e-01 4.68 -4.225750783e-01 -6.570828922e-01 -7.423243370e-01 4.70 -4.134739984e-01 -6.438111738e-01 -7.254027142e-01 4.72 -4.045763249e-01 -6.307971088e-01 -7.090353897e-01 4.74 -3.958760326e-01 -6.181315488e-01 -6.932241699e-01 4.76 -3.873674782e-01 -6.057448671e-01 -6.779621931e-01 4.78 -3.790453521e-01 -5.936266564e-01 -6.632346610e-01 4.80 -3.709046361e-01 -5.817674162e-01 -6.490203172e-01 4.82 -3.629405659e-01 -5.701584188e-01 -6.352932833e-01 4.84 -3.551485980e-01 -5.587915981e-01 -6.220249387e-01 4.86 -3.475243823e-01 -5.476594554e-01 -6.091856007e-01 4.88 -3.400637357e-01 -5.367549718e-01 -5.967458694e-01 4.90 -3.327626184e-01 -5.260715319e-01 -5.846776088e-01 4.92 -3.256171139e-01 -5.156028591e-01 -5.729545892e-01 4.94 -3.186234083e-01 -5.053429555e-01 -5.615528365e-01 4.96 -3.117777716e-01 -4.952860452e-01 -5.504507580e-01 4.98 -3.050765393e-01 -4.854265253e-01 -5.396291143e-01 5.00 -2.985160947e-01 -4.757589186e-01 -5.290708901e-01 5.02 -2.920928498e-01 -4.662778279e-01 -5.187611039e-01 5.04 -2.858032266e-01 -4.569778910e-01 -5.086865936e-01 5.06 -2.796436369e-01 -4.478537393e-01 -4.988357973e-01 5.08 -2.736104608e-01 -4.388999524e-01 -4.891985402e-01 5.10 -2.677000235e-01 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-1.768701170e-01 -2.921561547e-01 -3.385701263e-01 5.48 -1.722472280e-01 -2.850685935e-01 -3.320783844e-01 5.50 -1.675992468e-01 -2.779856772e-01 -3.257084051e-01 5.52 -1.629114061e-01 -2.709053998e-01 -3.194577679e-01 5.54 -1.581683266e-01 -2.638291121e-01 -3.133240683e-01 5.56 -1.533542795e-01 -2.567620776e-01 -3.073049113e-01 5.58 -1.484535497e-01 -2.497138163e-01 -3.013979064e-01 5.60 -1.434509328e-01 -2.426982675e-01 -2.956006597e-01 5.62 -1.383323639e-01 -2.357335888e-01 -2.899107673e-01 5.64 -1.330856827e-01 -2.288416443e-01 -2.843258067e-01 5.66 -1.277015554e-01 -2.220467385e-01 -2.788433269e-01 5.68 -1.221744537e-01 -2.153733378e-01 -2.734608388e-01 5.70 -1.165037584e-01 -2.088483813e-01 -2.681758035e-01 5.72 -1.106944496e-01 -2.024977980e-01 -2.629856187e-01 5.74 -1.047562688e-01 -1.963446736e-01 -2.578876045e-01 5.76 -9.870866553e-02 -1.904079948e-01 -2.528789877e-01 5.78 -9.257953188e-02 -1.847018248e-01 -2.479568835e-01 5.80 -8.640441214e-02 -1.792348321e-01 -2.431182750e-01 5.82 -8.022562382e-02 -1.740103053e-01 -2.383599919e-01 5.84 -7.409086054e-02 -1.690264682e-01 -2.336786865e-01 5.86 -6.805114769e-02 -1.642771129e-01 -2.290708057e-01 5.88 -6.215846010e-02 -1.597523566e-01 -2.245325627e-01 5.90 -5.646314840e-02 -1.554394893e-01 -2.200599096e-01 5.92 -5.101139420e-02 -1.513237758e-01 -2.156484972e-01 5.94 -4.584307843e-02 -1.473891864e-01 -2.112936383e-01 5.96 -4.099009329e-02 -1.436190153e-01 -2.069902741e-01 5.98 -3.647537427e-02 -1.399963588e-01 -2.027329341e-01 6.00 -3.231261359e-02 -1.365044751e-01 -1.985156954e-01