# 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 = NbZr3 # 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 6.428085248e+02 nan nan 0.92 6.059006297e+02 nan nan 0.94 5.709834909e+02 nan nan 0.96 5.379541478e+02 nan nan 0.98 5.067147772e+02 6.601159989e+02 nan 1.00 4.771724452e+02 6.245000207e+02 nan 1.02 4.492388706e+02 5.907033645e+02 5.984592546e+02 1.04 4.228301993e+02 5.586362810e+02 5.675760121e+02 1.06 3.978667898e+02 5.282133192e+02 5.381904097e+02 1.08 3.742730081e+02 4.993531258e+02 5.102327577e+02 1.10 3.519770329e+02 4.719782543e+02 4.836364956e+02 1.12 3.309106697e+02 4.460149817e+02 4.583380561e+02 1.14 3.110091739e+02 4.213931351e+02 4.342767350e+02 1.16 2.922110816e+02 3.980459247e+02 4.113945662e+02 1.18 2.744580498e+02 3.759097857e+02 3.896362024e+02 1.20 2.576947025e+02 3.549242262e+02 3.689488004e+02 1.22 2.418684854e+02 3.350316834e+02 3.492819117e+02 1.24 2.269295272e+02 3.161773851e+02 3.305873776e+02 1.26 2.128305069e+02 2.983092189e+02 3.128192288e+02 1.28 1.995265283e+02 2.813776058e+02 2.959335889e+02 1.30 1.869750002e+02 2.653353813e+02 2.798885824e+02 1.32 1.751355218e+02 2.501376806e+02 2.646442470e+02 1.34 1.639697746e+02 2.357418301e+02 2.501624484e+02 1.36 1.534414184e+02 2.221072431e+02 2.364068001e+02 1.38 1.435159935e+02 2.091953211e+02 2.233425861e+02 1.40 1.341608262e+02 1.969693587e+02 2.109366864e+02 1.42 1.253449401e+02 1.853944542e+02 1.991575064e+02 1.44 1.170389713e+02 1.744374229e+02 1.879749094e+02 1.46 1.092150871e+02 1.640667156e+02 1.773601514e+02 1.48 1.018469094e+02 1.542523400e+02 1.672858188e+02 1.50 9.490944171e+01 1.449657867e+02 1.577257696e+02 1.52 8.837899930e+01 1.361799576e+02 1.486550761e+02 1.54 8.223314306e+01 1.278690987e+02 1.400499707e+02 1.56 7.645061653e+01 1.200087347e+02 1.318877938e+02 1.58 7.101128598e+01 1.125756085e+02 1.241469440e+02 1.60 6.589608346e+01 1.055476214e+02 1.168068305e+02 1.62 6.108695254e+01 9.890377787e+01 1.098478279e+02 1.64 5.656679683e+01 9.262413215e+01 1.032512320e+02 1.66 5.231943097e+01 8.668973719e+01 9.699921873e+01 1.68 4.832953401e+01 8.108259635e+01 9.107480395e+01 1.70 4.458260514e+01 7.578561729e+01 8.546180557e+01 1.72 4.106492159e+01 7.078256793e+01 8.014480696e+01 1.74 3.776349857e+01 6.605803461e+01 7.510912223e+01 1.76 3.466605125e+01 6.159738213e+01 7.034076290e+01 1.78 3.176095859e+01 5.738671572e+01 6.582640600e+01 1.80 2.903722902e+01 5.341284487e+01 6.155336377e+01 1.82 2.648446772e+01 4.966324875e+01 5.750955441e+01 1.84 2.409284567e+01 4.612604338e+01 5.368347437e+01 1.86 2.185307016e+01 4.278995035e+01 5.006417177e+01 1.88 1.975635677e+01 3.964426693e+01 4.664122094e+01 1.90 1.779440282e+01 3.667883776e+01 4.340469819e+01 1.92 1.595936209e+01 3.388402779e+01 4.034515863e+01 1.94 1.424382085e+01 3.125069649e+01 3.745361395e+01 1.96 1.264077506e+01 2.877017343e+01 3.472151128e+01 1.98 1.114360882e+01 2.643423487e+01 3.214071298e+01 2.00 9.746073733e+00 2.423508158e+01 2.970347724e+01 2.02 8.442269524e+00 2.216531773e+01 2.740243973e+01 2.04 7.226625481e+00 2.021793068e+01 2.523059584e+01 2.06 6.093882923e+00 1.838627191e+01 2.318128394e+01 2.08 5.039078538e+00 1.666403878e+01 2.124816926e+01 2.10 4.057528577e+00 1.504525713e+01 1.942522852e+01 2.12 3.144813859e+00 1.352426483e+01 1.770673526e+01 2.14 2.296765542e+00 1.209569606e+01 1.608724589e+01 2.16 1.509451632e+00 1.075446637e+01 1.456158626e+01 2.18 7.791641767e-01 9.495758477e+00 1.312483894e+01 2.20 1.024071381e-01 8.315008727e+00 1.177233102e+01 2.22 -5.241151261e-01 7.207894250e+00 1.049962248e+01 2.24 -1.103508768e+00 6.170320738e+00 9.302495117e+00 2.26 -1.638700800e+00 5.198410802e+00 8.176941926e+00 2.28 -2.132448893e+00 4.288492916e+00 7.119157012e+00 2.30 -2.587350676e+00 3.437090916e+00 6.125525960e+00 2.32 -3.005852541e+00 2.640913981e+00 5.192616609e+00 2.34 -3.390257987e+00 1.896847146e+00 4.317170295e+00 2.36 -3.742735524e+00 1.201942269e+00 3.496093484e+00 2.38 -4.065326166e+00 5.534094306e-01 2.726449771e+00 2.40 -4.359950523e+00 -5.139121119e-02 2.005452283e+00 2.42 -4.628415515e+00 -6.149571841e-01 1.330456410e+00 2.44 -4.872420738e+00 -1.139651072e+00 6.989528778e-01 2.46 -5.093564482e+00 -1.627707509e+00 1.085611566e-01 2.48 -5.293349436e+00 -2.081239837e+00 -4.429768429e-01 2.50 -5.473188081e+00 -2.502246425e+00 -9.578027665e-01 2.52 -5.634407798e+00 -2.892616668e+00 -1.437947527e+00 2.54 -5.778255698e+00 -3.254136692e+00 -1.885336769e+00 2.56 -5.905903197e+00 -3.588494761e+00 -2.301796052e+00 2.58 -6.018450339e+00 -3.897286580e+00 -2.689055801e+00 2.60 -6.116929885e+00 -4.182032394e+00 -3.048756031e+00 2.62 -6.202311182e+00 -4.444188225e+00 -3.382450828e+00 2.64 -6.275503822e+00 -4.685128769e+00 -3.691612634e+00 2.66 -6.337361090e+00 -4.906149702e+00 -3.977636331e+00 2.68 -6.388697751e+00 -5.108472035e+00 -4.241843108e+00 2.70 -6.430321868e+00 -5.293246242e+00 -4.485484171e+00 2.72 -6.462995404e+00 -5.461556176e+00 -4.709744260e+00 2.74 -6.487427569e+00 -5.614422758e+00 -4.915744996e+00 2.76 -6.504278167e+00 -5.752807496e+00 -5.104548080e+00 2.78 -6.514160746e+00 -5.877615794e+00 -5.277158324e+00 2.80 -6.517645548e+00 -5.989700095e+00 -5.434526542e+00 2.82 -6.515262300e+00 -6.089862857e+00 -5.577552307e+00 2.84 -6.507502833e+00 -6.178859362e+00 -5.707086562e+00 2.86 -6.494823544e+00 -6.257400379e+00 -5.823934111e+00 2.88 -6.477647714e+00 -6.326154683e+00 -5.928855995e+00 2.90 -6.456367689e+00 -6.385751434e+00 -6.022571735e+00 2.92 -6.431346924e+00 -6.436782433e+00 -6.105761485e+00 2.94 -6.402921905e+00 -6.479804252e+00 -6.179068066e+00 2.96 -6.371403958e+00 -6.515340241e+00 -6.243098904e+00 2.98 -6.337080945e+00 -6.543882763e+00 -6.298428350e+00 3.00 -6.300218851e+00 -6.565908117e+00 -6.345619137e+00 3.02 -6.261063286e+00 -6.581881005e+00 -6.385228180e+00 3.04 -6.219840875e+00 -6.592237442e+00 -6.417780120e+00 3.06 -6.176760583e+00 -6.597385160e+00 -6.443767152e+00 3.08 -6.132014935e+00 -6.597705321e+00 -6.463650874e+00 3.10 -6.085781180e+00 -6.593554135e+00 -6.477864041e+00 3.12 -6.038222364e+00 -6.585264386e+00 -6.486812216e+00 3.14 -5.989488343e+00 -6.573146871e+00 -6.490875349e+00 3.16 -5.939716733e+00 -6.557491755e+00 -6.490409259e+00 3.18 -5.889033793e+00 -6.538569850e+00 -6.485747040e+00 3.20 -5.837555255e+00 -6.516633821e+00 -6.477200400e+00 3.22 -5.785387094e+00 -6.491919320e+00 -6.465060912e+00 3.24 -5.732626257e+00 -6.464646056e+00 -6.449601212e+00 3.26 -5.679361336e+00 -6.435018804e+00 -6.431076124e+00 3.28 -5.625673197e+00 -6.403228348e+00 -6.409723726e+00 3.30 -5.571635570e+00 -6.369452377e+00 -6.385766356e+00 3.32 -5.517315598e+00 -6.333856324e+00 -6.359411567e+00 3.34 -5.462774347e+00 -6.296594157e+00 -6.330853021e+00 3.36 -5.408067282e+00 -6.257809116e+00 -6.300271343e+00 3.38 -5.353244714e+00 -6.217634421e+00 -6.267834922e+00 3.40 -5.298352207e+00 -6.176193918e+00 -6.233700665e+00 3.42 -5.243430965e+00 -6.133602701e+00 -6.198014715e+00 3.44 -5.188518189e+00 -6.089967694e+00 -6.160913123e+00 3.46 -5.133647405e+00 -6.045388186e+00 -6.122522482e+00 3.48 -5.078848776e+00 -5.999956349e+00 -6.082960022e+00 3.50 -5.024149384e+00 -5.953757716e+00 -6.042322822e+00 3.52 -4.969573492e+00 -5.906871626e+00 -6.000683915e+00 3.54 -4.915142795e+00 -5.859371650e+00 -5.958192122e+00 3.56 -4.860876641e+00 -5.811325983e+00 -5.914967278e+00 3.58 -4.806792241e+00 -5.762797817e+00 -5.871045577e+00 3.60 -4.752904865e+00 -5.713845685e+00 -5.826502395e+00 3.62 -4.699228019e+00 -5.664523785e+00 -5.781407576e+00 3.64 -4.645773609e+00 -5.614882287e+00 -5.735825807e+00 3.66 -4.592552093e+00 -5.564967615e+00 -5.689816960e+00 3.68 -4.539572620e+00 -5.514822713e+00 -5.643436423e+00 3.70 -4.486843162e+00 -5.464487295e+00 -5.596735405e+00 3.72 -4.434370625e+00 -5.413998072e+00 -5.549761224e+00 3.74 -4.382160963e+00 -5.363388977e+00 -5.502557580e+00 3.76 -4.330219275e+00 -5.312691361e+00 -5.455164803e+00 3.78 -4.278549894e+00 -5.261934183e+00 -5.407620098e+00 3.80 -4.227156472e+00 -5.211144189e+00 -5.359957762e+00 3.82 -4.176042055e+00 -5.160346071e+00 -5.312209395e+00 3.84 -4.125209149e+00 -5.109562627e+00 -5.264404096e+00 3.86 -4.074659787e+00 -5.058814895e+00 -5.216568646e+00 3.88 -4.024395581e+00 -5.008122293e+00 -5.168727676e+00 3.90 -3.974417778e+00 -4.957502737e+00 -5.120903833e+00 3.92 -3.924727301e+00 -4.906972760e+00 -5.073117922e+00 3.94 -3.875324796e+00 -4.856547614e+00 -5.025389052e+00 3.96 -3.826210666e+00 -4.806241370e+00 -4.977734764e+00 3.98 -3.777385108e+00 -4.756067012e+00 -4.930171149e+00 4.00 -3.728848139e+00 -4.706036522e+00 -4.882712966e+00 4.02 -3.677792839e+00 -4.656160952e+00 -4.835373747e+00 4.04 -3.580150722e+00 -4.606450506e+00 -4.788165892e+00 4.06 -3.176290672e+00 -4.556914603e+00 -4.741100762e+00 4.08 -2.251277644e+00 -4.507561937e+00 -4.694188764e+00 4.10 -2.223583799e+00 -4.458400539e+00 -4.647439430e+00 4.12 -2.200559689e+00 -4.409437828e+00 -4.600861490e+00 4.14 -2.177601073e+00 -4.360680660e+00 -4.554462939e+00 4.16 -2.154700897e+00 -4.312135373e+00 -4.508251098e+00 4.18 -2.131853193e+00 -4.263807828e+00 -4.462232679e+00 4.20 -2.109053015e+00 -4.215703448e+00 -4.416413829e+00 4.22 -2.086296363e+00 -4.167827255e+00 -4.370800188e+00 4.24 -2.063580116e+00 -4.120183895e+00 -4.325396929e+00 4.26 -2.040901965e+00 -4.071018220e+00 -4.280208804e+00 4.28 -2.018260349e+00 -3.984088152e+00 -4.235240181e+00 4.30 -1.995654392e+00 -3.752208294e+00 -4.190495079e+00 4.32 -1.973083844e+00 -3.308673549e+00 -4.145977201e+00 4.34 -1.950549028e+00 -3.138653903e+00 -4.101689968e+00 4.36 -1.928050778e+00 -3.101037582e+00 -4.057636539e+00 4.38 -1.905590399e+00 -3.063640485e+00 -4.013819842e+00 4.40 -1.879627155e+00 -3.026460318e+00 -3.970242596e+00 4.42 -1.785275702e+00 -2.989494725e+00 -3.926907329e+00 4.44 -1.442327512e+00 -2.952741312e+00 -3.883816400e+00 4.46 -8.830886381e-01 -2.916197649e+00 -3.840972015e+00 4.48 -4.703445213e-01 -2.879861287e+00 -3.798376243e+00 4.50 -4.621049644e-01 -2.843729765e+00 -3.756031028e+00 4.52 -4.539870885e-01 -2.807800624e+00 -3.713938206e+00 4.54 -4.459902651e-01 -2.772071411e+00 -3.672099510e+00 4.56 -4.381138070e-01 -2.736539691e+00 -3.630516586e+00 4.58 -4.303569727e-01 -2.701203058e+00 -3.589191001e+00 4.60 -4.227189691e-01 -2.666059140e+00 -3.548124246e+00 4.62 -4.151989556e-01 -2.631105608e+00 -3.507317751e+00 4.64 -4.077960475e-01 -2.596340189e+00 -3.466772884e+00 4.66 -4.005093183e-01 -2.561760671e+00 -3.426490960e+00 4.68 -3.933378037e-01 -2.527364911e+00 -3.386473247e+00 4.70 -3.862805038e-01 -2.493150852e+00 -3.346720967e+00 4.72 -3.793363862e-01 -2.459116525e+00 -3.307235300e+00 4.74 -3.725043884e-01 -2.425260064e+00 -3.268017390e+00 4.76 -3.657834204e-01 -2.391579715e+00 -3.229068343e+00 4.78 -3.591723670e-01 -2.358073850e+00 -3.190389231e+00 4.80 -3.526700902e-01 -2.324740981e+00 -3.151981097e+00 4.82 -3.462754312e-01 -2.291579767e+00 -3.113844948e+00 4.84 -3.399872126e-01 -2.258589036e+00 -3.075981766e+00 4.86 -3.338042402e-01 -2.225767798e+00 -3.038392499e+00 4.88 -3.277253050e-01 -2.193115257e+00 -3.001078069e+00 4.90 -3.217491848e-01 -2.160630834e+00 -2.964039367e+00 4.92 -3.150782763e-01 -2.123512216e+00 -2.921192517e+00 4.94 -2.976927342e-01 -2.020511427e+00 -2.794405384e+00 4.96 -2.444564225e-01 -1.690656016e+00 -2.371655493e+00 4.98 -1.281027550e-01 -9.255960124e-01 -1.341898706e+00 5.00 -2.843444620e-22 -1.093822197e-21 -1.160698778e-21 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00