# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2024--Fan-Z-Maras-E-Cottura-M-et-al--Zr-Nb # implementation = 2024--Fan-Z--Zr-Nb--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2025-07-01 r Nb Zr Zr Zr Nb Nb 0.02 1.225181031e+02 -1.874980010e+01 2.281802617e+03 0.04 1.231179303e+02 -1.863627252e+01 2.282176073e+03 0.06 1.233411678e+02 -1.852368676e+01 2.282176848e+03 0.08 1.235598522e+02 -1.841211435e+01 2.282176850e+03 0.10 1.237748781e+02 -1.830165879e+01 2.282176850e+03 0.12 1.239863680e+02 -1.819244236e+01 2.282176850e+03 0.14 1.241944385e+02 -1.808453344e+01 2.282176850e+03 0.16 1.243992028e+02 -1.797788844e+01 2.282176850e+03 0.18 1.246007702e+02 -1.787236501e+01 2.282176850e+03 0.20 2.143730188e+02 -1.776773966e+01 2.371750622e+03 0.22 8.701427534e+02 -1.766374188e+01 3.027324868e+03 0.24 8.686624609e+02 -1.756013647e+01 3.025651977e+03 0.26 8.649737886e+02 -1.745674948e+01 3.021773500e+03 0.28 8.591496385e+02 -1.735346031e+01 3.015762246e+03 0.30 8.512803144e+02 -1.725019416e+01 3.007708431e+03 0.32 8.414716911e+02 -1.714691549e+01 2.997717842e+03 0.34 8.298432300e+02 -1.704362232e+01 2.985909859e+03 0.36 8.165258856e+02 -1.694034128e+01 2.972415356e+03 0.38 8.016599511e+02 -1.683712333e+01 2.957374550e+03 0.40 7.853928855e+02 -1.673404011e+01 2.940934825e+03 0.42 7.678771654e+02 -1.663117962e+01 2.923248588e+03 0.44 7.492681974e+02 -1.652863037e+01 2.904471176e+03 0.46 7.297223261e+02 -1.642646580e+01 2.884758868e+03 0.48 7.093949663e+02 -1.632474431e+01 2.864267017e+03 0.50 2.105061615e+02 -1.622351103e+01 2.705965459e+03 0.52 1.685967797e+02 -1.612279933e+01 2.626720962e+03 0.54 1.649771053e+02 -1.602263218e+01 2.557117420e+03 0.56 1.613051821e+02 -1.592302340e+01 2.486303808e+03 0.58 1.575829028e+02 -1.582397871e+01 2.414320127e+03 0.60 1.538121582e+02 -1.572549669e+01 2.341206381e+03 0.62 1.499948369e+02 -1.562756966e+01 2.267002574e+03 0.64 1.461328251e+02 -1.553018444e+01 2.191748708e+03 0.66 1.422280071e+02 -1.543332306e+01 2.115484786e+03 0.68 1.382822652e+02 -1.533696453e+01 2.038250811e+03 0.70 1.342974799e+02 -1.524108802e+01 1.960086786e+03 0.72 1.302755295e+02 -1.514567358e+01 1.881032714e+03 0.74 1.262182907e+02 -1.505070218e+01 1.801128599e+03 0.76 1.221276384e+02 -1.495615562e+01 1.720414443e+03 0.78 1.180054458e+02 -1.486201657e+01 1.638930249e+03 0.80 1.138535846e+02 -1.476826851e+01 1.556716020e+03 0.82 1.096739246e+02 -1.467489571e+01 1.473811760e+03 0.84 1.054683343e+02 -1.458188324e+01 1.390257472e+03 0.86 1.012386807e+02 -1.448921693e+01 1.306093157e+03 0.88 9.698682949e+01 -1.439688331e+01 1.221358820e+03 0.90 9.271464474e+01 -1.430486968e+01 1.136094463e+03 0.92 8.842398942e+01 -1.421316400e+01 1.050340090e+03 0.94 8.411672516e+01 -1.412175491e+01 9.641357033e+02 0.96 7.979471242e+01 -1.403063173e+01 8.775213060e+02 0.98 7.545981047e+01 -1.393978439e+01 7.905369012e+02 1.00 7.111387752e+01 1.375002466e+02 7.032224919e+02 1.02 6.675877067e+01 1.539968876e+02 6.156180811e+02 1.04 6.248884047e+01 1.408114561e+02 5.321938555e+02 1.06 5.840781118e+01 1.289263000e+02 4.576167031e+02 1.08 5.451265502e+01 1.181932636e+02 3.913122922e+02 1.10 5.079985970e+01 1.084829571e+02 3.326992622e+02 1.12 4.726556576e+01 9.968216446e+01 2.811983592e+02 1.14 4.390560174e+01 9.169163642e+01 2.362364103e+02 1.16 4.071551894e+01 8.442420816e+01 1.972500744e+02 1.18 3.769062554e+01 7.780318993e+01 1.636893508e+02 1.20 3.482602018e+01 7.176098901e+01 1.350208293e+02 1.22 3.211662462e+01 6.623792741e+01 1.107306689e+02 1.24 2.955721552e+01 6.118122562e+01 9.032729141e+01 1.26 2.714245510e+01 5.654412750e+01 7.334378125e+01 1.28 2.486692074e+01 5.228514541e+01 5.933998308e+01 1.30 2.272513326e+01 4.836740793e+01 4.790429161e+01 1.32 2.071158383e+01 4.475809520e+01 3.865513001e+01 1.34 1.882075959e+01 4.142794931e+01 3.124211561e+01 1.36 1.704716769e+01 3.835084913e+01 2.534691325e+01 1.38 1.538535780e+01 3.550344030e+01 2.068377925e+01 1.40 1.382994314e+01 3.286481297e+01 1.699980068e+01 1.42 1.237561980e+01 3.041622044e+01 1.407483661e+01 1.44 1.101718448e+01 2.814083327e+01 1.172117006e+01 1.46 9.749550593e+00 2.602352399e+01 9.782881251e+00 1.48 8.567762655e+00 2.405067833e+01 8.134954310e+00 1.50 7.467009110e+00 2.221002945e+01 6.682131601e+00 1.52 6.442633460e+00 2.049051216e+01 5.357531199e+00 1.54 5.490143800e+00 1.888213453e+01 4.121044635e+00 1.56 4.605220768e+00 1.737586456e+01 2.957064507e+00 1.58 3.783723948e+00 1.596353018e+01 1.864263717e+00 1.60 3.021696761e+00 1.463773065e+01 8.428264062e-01 1.62 2.315369903e+00 1.339175815e+01 -1.073146710e-01 1.64 1.661163390e+00 1.221952811e+01 -9.864792992e-01 1.66 1.055687252e+00 1.111551737e+01 -1.795239037e+00 1.68 4.957409681e-01 1.007470903e+01 -2.534415213e+00 1.70 -2.168830768e-02 9.092543353e+00 -3.205075745e+00 1.72 -4.994286507e-01 8.164873859e+00 -3.808530849e+00 1.74 -9.401273176e-01 7.287928059e+00 -4.346327709e+00 1.76 -1.346255676e+00 6.458272254e+00 -4.820244172e+00 1.78 -1.720115031e+00 5.672779920e+00 -5.232281554e+00 1.80 -2.063843260e+00 4.928603260e+00 -5.584656612e+00 1.82 -2.379422198e+00 4.223147561e+00 -5.879792790e+00 1.84 -2.668685667e+00 3.554048015e+00 -6.120310778e+00 1.86 -2.933328097e+00 2.919148747e+00 -6.309018494e+00 1.88 -3.174913651e+00 2.316483770e+00 -6.448900549e+00 1.90 -3.394885790e+00 1.744259679e+00 -6.543107264e+00 1.92 -3.594577205e+00 1.200839867e+00 -6.594943336e+00 1.94 -3.775220064e+00 6.847301131e-01 -6.607856202e+00 1.96 -3.937956496e+00 1.945653864e-01 -6.585424175e+00 1.98 -4.083849278e+00 -2.709022613e-01 -6.531344434e+00 2.00 -4.213892658e+00 -7.128148239e-01 -6.449420903e+00 2.02 -4.329132823e+00 -1.132218590e+00 -6.343552102e+00 2.04 -4.432119143e+00 -1.530073597e+00 -6.217719008e+00 2.06 -4.523723327e+00 -1.907262362e+00 -6.075972986e+00 2.08 -4.599344167e+00 -2.264597957e+00 -5.922423816e+00 2.10 -4.657797741e+00 -2.602831480e+00 -5.761227880e+00 2.12 -4.702279206e+00 -2.922658962e+00 -5.596076024e+00 2.14 -4.736556022e+00 -3.224727764e+00 -5.428648242e+00 2.16 -4.762715483e+00 -3.509642487e+00 -5.260051176e+00 2.18 -4.781600634e+00 -3.777970419e+00 -5.091308465e+00 2.20 -4.793632877e+00 -4.030246560e+00 -4.923360084e+00 2.22 -4.799216616e+00 -4.266978227e+00 -4.757062486e+00 2.24 -4.798758891e+00 -4.488649262e+00 -4.593189441e+00 2.26 -4.792669128e+00 -4.695723869e+00 -4.432433429e+00 2.28 -4.781358792e+00 -4.888650064e+00 -4.275407527e+00 2.30 -4.765240947e+00 -5.067862005e+00 -4.122647660e+00 2.32 -4.744729687e+00 -5.219160106e+00 -3.974615179e+00 2.34 -4.720239436e+00 -5.333509892e+00 -3.831699668e+00 2.36 -4.692184093e+00 -5.418133198e+00 -3.694221943e+00 2.38 -4.660975999e+00 -5.479092711e+00 -3.562437175e+00 2.40 -4.627024727e+00 -5.521434668e+00 -3.436538102e+00 2.42 -4.590735654e+00 -5.549318218e+00 -3.316658288e+00 2.44 -4.552508329e+00 -5.566132969e+00 -3.202875396e+00 2.46 -4.512734620e+00 -5.574605408e+00 -3.095214447e+00 2.48 -4.471796637e+00 -5.576894861e+00 -2.993651038e+00 2.50 -4.430064451e+00 -5.574679680e+00 -2.898114504e+00 2.52 -4.387893626e+00 -5.569234262e+00 -2.808491003e+00 2.54 -4.345622598e+00 -5.561497536e+00 -2.724626515e+00 2.56 -4.303569947e+00 -5.552133512e+00 -2.646329739e+00 2.58 -4.262031627e+00 -5.541584464e+00 -2.573374887e+00 2.60 -4.221278220e+00 -5.530117310e+00 -2.505504363e+00 2.62 -4.181552312e+00 -5.517863720e+00 -2.442431334e+00 2.64 -4.143066067e+00 -5.504854474e+00 -2.383842177e+00 2.66 -4.105999101e+00 -5.491048566e+00 -2.329398812e+00 2.68 -4.070496737e+00 -5.476357524e+00 -2.278740925e+00 2.70 -4.036668723e+00 -5.460665411e+00 -2.231488060e+00 2.72 -4.004564839e+00 -5.443844939e+00 -2.187284235e+00 2.74 -3.974103787e+00 -5.425770115e+00 -2.145927668e+00 2.76 -3.945144396e+00 -5.406325805e+00 -2.107244664e+00 2.78 -3.917510079e+00 -5.385414613e+00 -2.071048614e+00 2.80 -3.890990103e+00 -5.362961405e+00 -2.037141497e+00 2.82 -3.865341210e+00 -5.338915840e+00 -2.005315249e+00 2.84 -3.840289449e+00 -5.313253199e+00 -1.975352990e+00 2.86 -3.815532085e+00 -5.285973827e+00 -1.947030106e+00 2.88 -3.790739419e+00 -5.257101455e+00 -1.920115185e+00 2.90 -3.765556352e+00 -5.226680656e+00 -1.894370777e+00 2.92 -3.739690423e+00 -5.194773677e+00 -1.869583090e+00 2.94 -3.713180671e+00 -5.161456855e+00 -1.845651159e+00 2.96 -3.686150207e+00 -5.126816820e+00 -1.822502299e+00 2.98 -3.658721167e+00 -5.090946651e+00 -1.800063407e+00 3.00 -3.631014691e+00 -5.053942147e+00 -1.778260975e+00 3.02 -3.603134786e+00 -5.015898352e+00 -1.757026221e+00 3.04 -3.575119958e+00 -4.976906429e+00 -1.736310440e+00 3.06 -3.546991542e+00 -4.937051007e+00 -1.716069682e+00 3.08 -3.518769807e+00 -4.896408050e+00 -1.696259650e+00 3.10 -3.490473938e+00 -4.855043319e+00 -1.676835713e+00 3.12 -3.462122033e+00 -4.813011449e+00 -1.657752924e+00 3.14 -3.433731087e+00 -4.770355671e+00 -1.638966027e+00 3.16 -3.405316996e+00 -4.727108156e+00 -1.620429475e+00 3.18 -3.376894548e+00 -4.683290968e+00 -1.602097437e+00 3.20 -3.348477428e+00 -4.638917573e+00 -1.583923812e+00 3.22 -3.320078216e+00 -4.593994845e+00 -1.565862243e+00 3.24 -3.291708395e+00 -4.548525475e+00 -1.547866124e+00 3.26 -3.263378357e+00 -4.502510679e+00 -1.529888612e+00 3.28 -3.235097410e+00 -4.455953088e+00 -1.511882640e+00 3.30 -3.206873790e+00 -4.408859657e+00 -1.493800921e+00 3.32 -3.178715578e+00 -4.361244441e+00 -1.475604708e+00 3.34 -3.150633443e+00 -4.313131045e+00 -1.457290031e+00 3.36 -3.122637921e+00 -4.264554544e+00 -1.438861474e+00 3.38 -3.094738530e+00 -4.215562641e+00 -1.420323440e+00 3.40 -3.066943773e+00 -4.166215826e+00 -1.401680159e+00 3.42 -3.039261157e+00 -4.116586255e+00 -1.382935694e+00 3.44 -3.011697199e+00 -4.066755084e+00 -1.364093950e+00 3.46 -2.984257438e+00 -4.016807918e+00 -1.345158676e+00 3.48 -2.956946444e+00 -3.966828088e+00 -1.326133475e+00 3.50 -2.929767814e+00 -3.916887371e+00 -1.307021806e+00 3.52 -2.902724181e+00 -3.867035323e+00 -1.287826989e+00 3.54 -2.875817207e+00 -3.817303003e+00 -1.268552209e+00 3.56 -2.849047573e+00 -3.767714712e+00 -1.249200516e+00 3.58 -2.822414967e+00 -3.718289709e+00 -1.229774834e+00 3.60 -2.795918064e+00 -3.669042698e+00 -1.210277953e+00 3.62 -2.769550279e+00 -3.619984278e+00 -1.190706995e+00 3.64 -2.743287080e+00 -3.571121377e+00 -1.171036782e+00 3.66 -2.717098595e+00 -3.522457659e+00 -1.151236463e+00 3.68 -2.690953776e+00 -3.473993906e+00 -1.131275056e+00 3.70 -2.664820327e+00 -3.425728387e+00 -1.111121442e+00 3.72 -2.638664630e+00 -3.377657190e+00 -1.090744361e+00 3.74 -2.612451645e+00 -3.329774547e+00 -1.070112409e+00 3.76 -2.586144800e+00 -3.282073133e+00 -1.049194026e+00 3.78 -2.559705864e+00 -3.234544345e+00 -1.027957496e+00 3.80 -2.533094792e+00 -3.187178561e+00 -1.006370927e+00 3.82 -2.506277879e+00 -3.139965392e+00 -9.844189628e-01 3.84 -2.479253314e+00 -3.092893894e+00 -9.621529774e-01 3.86 -2.452027397e+00 -3.045952789e+00 -9.396410647e-01 3.88 -2.424606399e+00 -2.999130653e+00 -9.169513453e-01 3.90 -2.396996569e+00 -2.952416092e+00 -8.941519683e-01 3.92 -2.369204151e+00 -2.905797907e+00 -8.713111138e-01 3.94 -2.341235393e+00 -2.859265239e+00 -8.484969943e-01 3.96 -2.313096559e+00 -2.812807708e+00 -8.257778570e-01 3.98 -2.284793941e+00 -2.766415529e+00 -8.032219857e-01 4.00 -2.256333876e+00 -2.720079625e+00 -7.808977022e-01 4.02 -2.227722757e+00 -2.673791720e+00 -7.588733686e-01 4.04 -2.198967051e+00 -2.627544429e+00 -7.372173884e-01 4.06 -2.170073314e+00 -2.581331324e+00 -7.159982087e-01 4.08 -2.141048207e+00 -2.535147009e+00 -6.952843215e-01 4.10 -2.111898521e+00 -2.488987173e+00 -6.751442654e-01 4.12 -2.082631195e+00 -2.442848615e+00 -6.556466273e-01 4.14 -2.053253338e+00 -2.396729315e+00 -6.368600442e-01 4.16 -2.023772259e+00 -2.350628432e+00 -6.188532043e-01 4.18 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