# 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 = TaZr3 # 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 3.620717955e+02 nan nan 1.14 3.354098684e+02 nan nan 1.16 3.108094250e+02 nan nan 1.18 2.880819107e+02 nan nan 1.20 2.670674474e+02 nan nan 1.22 2.476304582e+02 nan nan 1.24 2.296458388e+02 nan nan 1.26 2.129939419e+02 3.158193547e+02 nan 1.28 1.975639238e+02 2.945065033e+02 3.333855318e+02 1.30 1.832587808e+02 2.747051416e+02 3.114747755e+02 1.32 1.699926286e+02 2.562942881e+02 2.910628463e+02 1.34 1.576852217e+02 2.391591215e+02 2.720282058e+02 1.36 1.462595646e+02 2.231934184e+02 2.542696921e+02 1.38 1.356465338e+02 2.083032994e+02 2.377014785e+02 1.40 1.257877845e+02 1.944071866e+02 2.222446532e+02 1.42 1.166314835e+02 1.814347504e+02 2.078226039e+02 1.44 1.081229458e+02 1.693275945e+02 1.943616752e+02 1.46 1.002054955e+02 1.580342183e+02 1.817905943e+02 1.48 9.282668984e+01 1.475023044e+02 1.700407438e+02 1.50 8.594141253e+01 1.376745212e+02 1.590476603e+02 1.52 7.951394132e+01 1.284912298e+02 1.487508628e+02 1.54 7.351701327e+01 1.198964868e+02 1.390959655e+02 1.56 6.792796137e+01 1.118415194e+02 1.300357727e+02 1.58 6.272531764e+01 1.042853552e+02 1.215305431e+02 1.60 5.788799219e+01 9.719157323e+01 1.135462246e+02 1.62 5.338968657e+01 9.052772716e+01 1.060530562e+02 1.64 4.920441519e+01 8.426648203e+01 9.902411008e+01 1.66 4.530760429e+01 7.838683368e+01 9.243403580e+01 1.68 4.167496194e+01 7.287187558e+01 8.625654400e+01 1.70 3.828331832e+01 6.770567964e+01 8.046390416e+01 1.72 3.511331293e+01 6.287168425e+01 7.502764835e+01 1.74 3.215012916e+01 5.835355577e+01 6.992172780e+01 1.76 2.938176978e+01 5.412998143e+01 6.512403933e+01 1.78 2.679691480e+01 5.017973460e+01 6.061811355e+01 1.80 2.438354651e+01 4.648365538e+01 5.638947907e+01 1.82 2.212931965e+01 4.302432301e+01 5.242035636e+01 1.84 2.002315814e+01 3.978676156e+01 4.869201168e+01 1.86 1.805624487e+01 3.675816231e+01 4.518701427e+01 1.88 1.622144408e+01 3.392694993e+01 4.189039585e+01 1.90 1.451220992e+01 3.128104574e+01 3.878978290e+01 1.92 1.292163880e+01 2.880706565e+01 3.587482076e+01 1.94 1.144208700e+01 2.649061070e+01 3.313606331e+01 1.96 1.006558807e+01 2.431795281e+01 3.056453103e+01 1.98 8.784324447e+00 2.227745454e+01 2.815139879e+01 2.00 7.591634261e+00 2.035955832e+01 2.588767596e+01 2.02 6.481887300e+00 1.855605934e+01 2.376420732e+01 2.04 5.450358258e+00 1.685940699e+01 2.177250884e+01 2.06 4.492870799e+00 1.526276783e+01 1.990455458e+01 2.08 3.605431006e+00 1.376032001e+01 1.815269295e+01 2.10 2.783945305e+00 1.234715821e+01 1.650963752e+01 2.12 2.023650372e+00 1.101918628e+01 1.496876977e+01 2.14 1.319479892e+00 9.772595858e+00 1.352444892e+01 2.16 6.659706221e-01 8.603807306e+00 1.217122583e+01 2.18 5.797777440e-02 7.508951663e+00 1.090396194e+01 2.20 -5.088972945e-01 6.483885245e+00 9.716776509e+00 2.22 -1.038035540e+00 5.524457013e+00 8.603355653e+00 2.24 -1.531785101e+00 4.626966559e+00 7.557608510e+00 2.26 -1.991699371e+00 3.788244204e+00 6.574060690e+00 2.28 -2.418723296e+00 3.005366952e+00 5.648338298e+00 2.30 -2.813757453e+00 2.275519441e+00 4.776806193e+00 2.32 -3.177823290e+00 1.595294572e+00 3.956380429e+00 2.34 -3.512306875e+00 9.608203073e-01 3.184415871e+00 2.36 -3.819001848e+00 3.681568895e-01 2.458522570e+00 2.38 -4.100000441e+00 -1.863349394e-01 1.776820499e+00 2.40 -4.357592472e+00 -7.055077189e-01 1.137737042e+00 2.42 -4.594158719e+00 -1.191548307e+00 5.399031439e-01 2.44 -4.812020372e+00 -1.646106648e+00 -1.805367703e-02 2.46 -5.013257384e+00 -2.070507397e+00 -5.380101570e-01 2.48 -5.199565656e+00 -2.465934772e+00 -1.022184170e+00 2.50 -5.372159373e+00 -2.833587532e+00 -1.473340814e+00 2.52 -5.532052126e+00 -3.174810099e+00 -1.894399566e+00 2.54 -5.679792520e+00 -3.491178822e+00 -2.288011282e+00 2.56 -5.815884997e+00 -3.784502555e+00 -2.656273831e+00 2.58 -5.940736267e+00 -4.056675689e+00 -3.000654397e+00 2.60 -6.054810255e+00 -4.309739940e+00 -3.322393820e+00 2.62 -6.158507616e+00 -4.545390152e+00 -3.622352386e+00 2.64 -6.251657975e+00 -4.765125211e+00 -3.901466931e+00 2.66 -6.332400320e+00 -4.970115059e+00 -4.160772534e+00 2.68 -6.400953721e+00 -5.161195872e+00 -4.401426747e+00 2.70 -6.458085242e+00 -5.338931092e+00 -4.624669772e+00 2.72 -6.504478452e+00 -5.503721321e+00 -4.831743078e+00 2.74 -6.540754024e+00 -5.655859182e+00 -5.023785740e+00 2.76 -6.567670335e+00 -5.795811626e+00 -5.201822149e+00 2.78 -6.585878556e+00 -5.923955541e+00 -5.366665843e+00 2.80 -6.596089244e+00 -6.040811941e+00 -5.518992016e+00 2.82 -6.599032057e+00 -6.146985040e+00 -5.659361254e+00 2.84 -6.595456983e+00 -6.243146859e+00 -5.788267268e+00 2.86 -6.585503326e+00 -6.329986074e+00 -5.906190745e+00 2.88 -6.569753964e+00 -6.407567881e+00 -6.013658503e+00 2.90 -6.548571642e+00 -6.474889802e+00 -6.111300165e+00 2.92 -6.522336143e+00 -6.532221097e+00 -6.199794121e+00 2.94 -6.491435080e+00 -6.580419229e+00 -6.280239221e+00 2.96 -6.456237876e+00 -6.620219718e+00 -6.352867062e+00 2.98 -6.417067104e+00 -6.652274637e+00 -6.416447471e+00 3.00 -6.374173282e+00 -6.677135723e+00 -6.471714719e+00 3.02 -6.327722247e+00 -6.695477575e+00 -6.519641366e+00 3.04 -6.277800388e+00 -6.707706605e+00 -6.560891847e+00 3.06 -6.224433965e+00 -6.714176278e+00 -6.595880689e+00 3.08 -6.167612971e+00 -6.715364325e+00 -6.624898636e+00 3.10 -6.107311104e+00 -6.711316928e+00 -6.648133166e+00 3.12 -6.043498100e+00 -6.701945910e+00 -6.665723401e+00 3.14 -5.976145436e+00 -6.687168325e+00 -6.677810981e+00 3.16 -5.905228963e+00 -6.666973169e+00 -6.684537005e+00 3.18 -5.830732241e+00 -6.641248411e+00 -6.686038687e+00 3.20 -5.752653682e+00 -6.609890653e+00 -6.682087047e+00 3.22 -5.671018556e+00 -6.572829651e+00 -6.672724157e+00 3.24 -5.585893931e+00 -6.530044229e+00 -6.658046926e+00 3.26 -5.497401964e+00 -6.481576742e+00 -6.638211356e+00 3.28 -5.405726190e+00 -6.427541227e+00 -6.613482778e+00 3.30 -5.311065057e+00 -6.368121718e+00 -6.584212817e+00 3.32 -5.213743753e+00 -6.303563629e+00 -6.550798562e+00 3.34 -5.113977913e+00 -6.234148176e+00 -6.513632046e+00 3.36 -5.011996838e+00 -6.160278467e+00 -6.473054670e+00 3.38 -4.907947673e+00 -6.082376190e+00 -6.429329109e+00 3.40 -4.802079758e+00 -6.001005310e+00 -6.382632872e+00 3.42 -4.694531179e+00 -5.916867849e+00 -6.333068763e+00 3.44 -4.585545715e+00 -5.830788573e+00 -6.280687732e+00 3.46 -4.475430957e+00 -5.743653805e+00 -6.225418592e+00 3.48 -4.364754984e+00 -5.656314499e+00 -6.167409151e+00 3.50 -4.254107735e+00 -5.569484400e+00 -6.106536892e+00 3.52 -4.144243966e+00 -5.483665641e+00 -6.042757004e+00 3.54 -4.035972209e+00 -5.399122005e+00 -5.976009440e+00 3.56 -3.930068800e+00 -5.315898580e+00 -5.906216630e+00 3.58 -3.827194384e+00 -5.233871514e+00 -5.833281555e+00 3.60 -3.727840116e+00 -5.152808035e+00 -5.757087975e+00 3.62 -3.632311719e+00 -5.072421298e+00 -5.677504589e+00 3.64 -3.540748039e+00 -4.992412818e+00 -5.594395091e+00 3.66 -3.453156587e+00 -4.912501386e+00 -5.507636037e+00 3.68 -3.369449924e+00 -4.832440769e+00 -5.417143955e+00 3.70 -3.289474282e+00 -4.752029573e+00 -5.322911894e+00 3.72 -3.213028811e+00 -4.671116093e+00 -5.225052964e+00 3.74 -3.139879684e+00 -4.589599615e+00 -5.123843952e+00 3.76 -3.069772668e+00 -4.507429358e+00 -5.019758516e+00 3.78 -3.002445542e+00 -4.424601234e+00 -4.913477083e+00 3.80 -2.937640190e+00 -4.341152741e+00 -4.805862526e+00 3.82 -2.875112587e+00 -4.257156114e+00 -4.697899093e+00 3.84 -2.814640011e+00 -4.172710997e+00 -4.590604379e+00 3.86 -2.755989710e+00 -4.087897329e+00 -4.484878669e+00 3.88 -2.699068239e+00 -4.002939689e+00 -4.381656953e+00 3.90 -2.643684958e+00 -3.917937872e+00 -4.281491651e+00 3.92 -2.589717313e+00 -3.833060454e+00 -4.184800357e+00 3.94 -2.537062961e+00 -3.748501391e+00 -4.091812060e+00 3.96 -2.485636758e+00 -3.664489991e+00 -4.002600771e+00 3.98 -2.435367963e+00 -3.581299277e+00 -3.917124531e+00 4.00 -2.386197582e+00 -3.499248044e+00 -3.835261820e+00 4.02 -2.338076123e+00 -3.418705718e+00 -3.756841249e+00 4.04 -2.290961575e+00 -3.339882554e+00 -3.681663227e+00 4.06 -2.244817718e+00 -3.263442058e+00 -3.609514656e+00 4.08 -2.199612660e+00 -3.189523310e+00 -3.540178525e+00 4.10 -2.155317588e+00 -3.118349972e+00 -3.473439556e+00 4.12 -2.111798280e+00 -3.050044915e+00 -3.409087219e+00 4.14 -2.069266610e+00 -2.984626888e+00 -3.346917220e+00 4.16 -2.027562495e+00 -2.922020991e+00 -3.286732047e+00 4.18 -1.986661864e+00 -2.862078371e+00 -3.228341055e+00 4.20 -1.946540149e+00 -2.804599664e+00 -3.171560502e+00 4.22 -1.907172286e+00 -2.749357637e+00 -3.116213802e+00 4.24 -1.868532949e+00 -2.696116221e+00 -3.062132138e+00 4.26 -1.830596974e+00 -2.644644901e+00 -3.009155510e+00 4.28 -1.793309275e+00 -2.594728551e+00 -2.957134045e+00 4.30 -1.756713918e+00 -2.546173498e+00 -2.905929464e+00 4.32 -1.720751662e+00 -2.498810726e+00 -2.855416518e+00 4.34 -1.685403950e+00 -2.452496860e+00 -2.805483933e+00 4.36 -1.650654945e+00 -2.407113622e+00 -2.756034791e+00 4.38 -1.616491693e+00 -2.362566270e+00 -2.706986363e+00 4.40 -1.582904056e+00 -2.318781278e+00 -2.658269340e+00 4.42 -1.549884442e+00 -2.275703505e+00 -2.609826617e+00 4.44 -1.517427395e+00 -2.233293221e+00 -2.561618892e+00 4.46 -1.485529109e+00 -2.191523163e+00 -2.513445067e+00 4.48 -1.454186904e+00 -2.150375697e+00 -2.465618403e+00 4.50 -1.423398725e+00 -2.109840307e+00 -2.417938734e+00 4.52 -1.393162710e+00 -2.069911471e+00 -2.370405930e+00 4.54 -1.363476833e+00 -2.030586907e+00 -2.323035585e+00 4.56 -1.334338632e+00 -1.991866208e+00 -2.275862296e+00 4.58 -1.305745019e+00 -1.953749821e+00 -2.228942506e+00 4.60 -1.277692158e+00 -1.916238327e+00 -2.182355893e+00 4.62 -1.250175401e+00 -1.879331954e+00 -2.136204306e+00 4.64 -1.223189259e+00 -1.843030286e+00 -2.090607573e+00 4.66 -1.196727399e+00 -1.807332093e+00 -2.045696149e+00 4.68 -1.170782661e+00 -1.772235279e+00 -2.001601370e+00 4.70 -1.145347068e+00 -1.737736922e+00 -1.958444801e+00 4.72 -1.120411843e+00 -1.703749337e+00 -1.916328549e+00 4.74 -1.095967402e+00 -1.670451348e+00 -1.875328188e+00 4.76 -1.072003351e+00 -1.637735235e+00 -1.835489277e+00 4.78 -1.048508448e+00 -1.605595787e+00 -1.796827585e+00 4.80 -1.025470554e+00 -1.574027158e+00 -1.759332358e+00 4.82 -1.002876561e+00 -1.543022964e+00 -1.722971587e+00 4.84 -9.807122948e-01 -1.512576367e+00 -1.687698045e+00 4.86 -9.589624016e-01 -1.482680135e+00 -1.653455138e+00 4.88 -9.376101981e-01 -1.453326702e+00 -1.620181933e+00 4.90 -9.166375179e-01 -1.424508206e+00 -1.587817069e+00 4.92 -8.960245227e-01 -1.396216520e+00 -1.556301507e+00 4.94 -8.757495101e-01 -1.368443272e+00 -1.525580272e+00 4.96 -8.557887146e-01 -1.341179855e+00 -1.495603354e+00 4.98 -8.361161041e-01 -1.314417422e+00 -1.466326025e+00 5.00 -8.167032202e-01 -1.288146882e+00 -1.437708742e+00 5.02 -7.975190406e-01 -1.262358875e+00 -1.409716805e+00 5.04 -7.785299472e-01 -1.237043747e+00 -1.382319887e+00 5.06 -7.596998007e-01 -1.212191510e+00 -1.355491512e+00 5.08 -7.409902011e-01 -1.187791792e+00 -1.329208526e+00 5.10 -7.223609958e-01 -1.163833782e+00 -1.303450612e+00 5.12 -7.037710959e-01 -1.140306159e+00 -1.278199849e+00 5.14 -6.851797044e-01 -1.117197012e+00 -1.253440319e+00 5.16 -6.665479808e-01 -1.094493748e+00 -1.229157776e+00 5.18 -6.478412540e-01 -1.072182996e+00 -1.205339366e+00 5.20 -6.290316600e-01 -1.050250485e+00 -1.181973383e+00 5.22 -6.101012850e-01 -1.028680937e+00 -1.159049077e+00 5.24 -5.910454022e-01 -1.007457930e+00 -1.136556489e+00 5.26 -5.718756928e-01 -9.865637825e-01 -1.114486317e+00 5.28 -5.526228546e-01 -9.659794206e-01 -1.092829805e+00 5.30 -5.333380767e-01 -9.456842825e-01 -1.071578655e+00 5.32 -5.140930129e-01 -9.256562279e-01 -1.050724952e+00 5.34 -4.949775208e-01 -9.058715141e-01 -1.030261103e+00 5.36 -4.760954492e-01 -8.863048175e-01 -1.010179790e+00 5.38 -4.575582409e-01 -8.669293689e-01 -9.904739265e-01 5.40 -4.394773920e-01 -8.477172035e-01 -9.711366252e-01 5.42 -4.219563028e-01 -8.286395862e-01 -9.521611710e-01 5.44 -4.050829574e-01 -8.096676459e-01 -9.335438009e-01 5.46 -3.889239962e-01 -7.907732461e-01 -9.152289854e-01 5.48 -3.735212065e-01 -7.719301630e-01 -8.973068359e-01 5.50 -3.588903750e-01 -7.531155057e-01 -8.797198069e-01 5.52 -3.450224112e-01 -7.343114804e-01 -8.624619275e-01 5.54 -3.318863611e-01 -7.155072635e-01 -8.455272549e-01 5.56 -3.194334464e-01 -6.967010787e-01 -8.289098659e-01 5.58 -3.076017796e-01 -6.779020182e-01 -8.126038485e-01 5.60 -2.963209291e-01 -6.591316719e-01 -7.966032907e-01 5.62 -2.855162490e-01 -6.404249304e-01 -7.809022679e-01 5.64 -2.751126046e-01 -6.218300300e-01 -7.654948287e-01 5.66 -2.650375874e-01 -6.034072935e-01 -7.503749777e-01 5.68 -2.552241378e-01 -5.852267483e-01 -7.355366566e-01 5.70 -2.456128053e-01 -5.673645373e-01 -7.209737221e-01 5.72 -2.361535598e-01 -5.498984818e-01 -7.066799204e-01 5.74 -2.268073653e-01 -5.329033261e-01 -6.926488576e-01 5.76 -2.175473821e-01 -5.164460321e-01 -6.788739683e-01 5.78 -2.083597822e-01 -5.005819626e-01 -6.653484767e-01 5.80 -1.992441184e-01 -4.853519942e-01 -6.520653543e-01 5.82 -1.902129564e-01 -4.707812016e-01 -6.390172721e-01 5.84 -1.812909024e-01 -4.568786937e-01 -6.261965477e-01 5.86 -1.725126833e-01 -4.436387978e-01 -6.135950818e-01 5.88 -1.639201810e-01 -4.310429558e-01 -6.012042922e-01 5.90 -1.555598813e-01 -4.190622247e-01 -5.890150394e-01 5.92 -1.474792239e-01 -4.076598616e-01 -5.770175405e-01 5.94 -1.397229270e-01 -3.967938332e-01 -5.652012770e-01 5.96 -1.323297929e-01 -3.864190152e-01 -5.535548977e-01 5.98 -1.253298898e-01 -3.764889684e-01 -5.420661086e-01 6.00 -1.187399471e-01 -3.669573191e-01 -5.307215527e-01