# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Hayakawa-S-Xu-H--Fe-Ni-Al # implementation = 2024--Hayakawa-S--Fe-Ni-Al--LAMMPS--ipr1 # composition = AlNi3 # 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 2025-12-17 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 4.437978191e+02 nan nan 1.04 4.059554130e+02 nan nan 1.06 3.722711322e+02 nan nan 1.08 3.422263521e+02 nan nan 1.10 3.153818929e+02 4.648863576e+02 nan 1.12 2.912896370e+02 nan nan 1.14 2.695258090e+02 3.984129444e+02 4.466933482e+02 1.16 2.497643006e+02 3.695504659e+02 4.130110281e+02 1.18 2.317391607e+02 3.431825896e+02 3.827187368e+02 1.20 2.151955487e+02 3.190417254e+02 3.553933342e+02 1.22 1.999796049e+02 2.968906016e+02 3.306387231e+02 1.24 1.859530259e+02 2.765186179e+02 3.079689615e+02 1.26 1.729978973e+02 2.577383629e+02 2.871298096e+02 1.28 1.610212712e+02 2.403842653e+02 2.679416937e+02 1.30 1.499268153e+02 2.242986814e+02 2.502439129e+02 1.32 1.394759923e+02 2.093246920e+02 2.338929544e+02 1.34 1.286405996e+02 1.953647545e+02 2.187601561e+02 1.36 1.176887301e+02 1.823358175e+02 2.047303228e+02 1.38 1.070351159e+02 1.701683613e+02 1.917003953e+02 1.40 9.697226808e+01 1.588063861e+02 1.795783000e+02 1.42 8.760650189e+01 1.481897805e+02 1.682862438e+02 1.44 7.889087138e+01 1.381257738e+02 1.577583866e+02 1.46 7.078017095e+01 1.277545453e+02 1.479241948e+02 1.48 6.323734290e+01 1.173004710e+02 1.386193006e+02 1.50 5.623198221e+01 1.071041627e+02 1.289941405e+02 1.52 4.973903610e+01 9.741551638e+01 1.191842742e+02 1.54 4.373787536e+01 8.838047645e+01 1.095109019e+02 1.56 3.821085089e+01 7.998227725e+01 1.002144042e+02 1.58 3.314194580e+01 7.218286154e+01 9.145426714e+01 1.60 2.851592366e+01 6.494760517e+01 8.323525641e+01 1.62 2.431783701e+01 5.824529879e+01 7.552523844e+01 1.64 2.053225586e+01 5.204792942e+01 6.829776834e+01 1.66 1.714231696e+01 4.632982422e+01 6.153080834e+01 1.68 1.412889380e+01 4.106661742e+01 5.520568518e+01 1.70 1.147041466e+01 3.623464552e+01 4.930624147e+01 1.72 9.142695970e+00 3.181072759e+01 4.381828644e+01 1.74 7.109236426e+00 2.777218229e+01 3.872901009e+01 1.76 5.342929100e+00 2.409699727e+01 3.402634309e+01 1.78 3.820796886e+00 2.076400266e+01 2.969845881e+01 1.80 2.519442312e+00 1.775269435e+01 2.573317239e+01 1.82 1.415793089e+00 1.504284582e+01 2.211748051e+01 1.84 4.873852801e-01 1.259936875e+01 1.883747398e+01 1.86 -2.873419292e-01 1.039582698e+01 1.587854236e+01 1.88 -9.288501128e-01 8.418918709e+00 1.322531837e+01 1.90 -1.476834081e+00 6.654583690e+00 1.086146569e+01 1.92 -1.956572669e+00 5.088274723e+00 8.769406277e+00 1.94 -2.374903846e+00 3.705408264e+00 6.930414775e+00 1.96 -2.738276834e+00 2.491854381e+00 5.324831594e+00 1.98 -3.052655354e+00 1.434082105e+00 3.932338325e+00 2.00 -3.323416526e+00 5.188816315e-01 2.732586098e+00 2.02 -3.555342116e+00 -2.668826824e-01 1.705855461e+00 2.04 -3.752659593e+00 -9.361788719e-01 8.333716812e-01 2.06 -3.919137916e+00 -1.501599009e+00 9.728269737e-02 2.08 -4.058125254e+00 -1.975214830e+00 -5.192744142e-01 2.10 -4.172544656e+00 -2.368360815e+00 -1.032038983e+00 2.12 -4.266339963e+00 -2.705126824e+00 -1.475967336e+00 2.14 -4.342712411e+00 -3.004400442e+00 -1.878245687e+00 2.16 -4.403094807e+00 -3.269017234e+00 -2.241890537e+00 2.18 -4.448856429e+00 -3.501773406e+00 -2.569745310e+00 2.20 -4.481276751e+00 -3.705393626e+00 -2.864470569e+00 2.22 -4.501552339e+00 -3.882432208e+00 -3.128490491e+00 2.24 -4.510809170e+00 -4.035240540e+00 -3.363997474e+00 2.26 -4.510107201e+00 -4.165957954e+00 -3.572978985e+00 2.28 -4.500454197e+00 -4.276512220e+00 -3.757280296e+00 2.30 -4.482802946e+00 -4.368625677e+00 -3.918685494e+00 2.32 -4.458051953e+00 -4.443803628e+00 -4.058946713e+00 2.34 -4.427048072e+00 -4.503407210e+00 -4.179784847e+00 2.36 -4.390551947e+00 -4.548730450e+00 -4.282818165e+00 2.38 -4.349218095e+00 -4.581009536e+00 -4.369517585e+00 2.40 -4.303628875e+00 -4.601403110e+00 -4.441213237e+00 2.42 -4.254331644e+00 -4.610996018e+00 -4.499166315e+00 2.44 -4.201847901e+00 -4.610814166e+00 -4.544592002e+00 2.46 -4.146623132e+00 -4.601828409e+00 -4.578667043e+00 2.48 -4.089007439e+00 -4.584957354e+00 -4.602533910e+00 2.50 -4.029283062e+00 -4.561070348e+00 -4.617237046e+00 2.52 -3.967691758e+00 -4.530991061e+00 -4.623671665e+00 2.54 -3.904444998e+00 -4.495498585e+00 -4.622591640e+00 2.56 -3.839741785e+00 -4.455299132e+00 -4.614623551e+00 2.58 -3.773776137e+00 -4.411001286e+00 -4.600312710e+00 2.60 -3.706742739e+00 -4.363141843e+00 -4.580182121e+00 2.62 -3.638835114e+00 -4.312184475e+00 -4.554727424e+00 2.64 -3.570235418e+00 -4.258498008e+00 -4.524386357e+00 2.66 -3.501118613e+00 -4.202390523e+00 -4.489529955e+00 2.68 -3.431665308e+00 -4.144132930e+00 -4.450463725e+00 2.70 -3.362070723e+00 -4.083984886e+00 -4.407452412e+00 2.72 -3.292510893e+00 -4.022239735e+00 -4.360740657e+00 2.74 -3.223119771e+00 -3.959231382e+00 -4.310560447e+00 2.76 -3.153991879e+00 -3.895306938e+00 -4.257138959e+00 2.78 -3.085194925e+00 -3.830794697e+00 -4.200709265e+00 2.80 -3.016788219e+00 -3.765993629e+00 -4.141523937e+00 2.82 -2.948838509e+00 -3.701171392e+00 -4.079852430e+00 2.84 -2.881441402e+00 -3.636562593e+00 -4.015968501e+00 2.86 -2.814740508e+00 -3.572367862e+00 -3.950150772e+00 2.88 -2.748923368e+00 -3.508754577e+00 -3.882685400e+00 2.90 -2.684213664e+00 -3.445860393e+00 -3.813869056e+00 2.92 -2.620859952e+00 -3.383801019e+00 -3.744012150e+00 2.94 -2.559078060e+00 -3.322680036e+00 -3.673434048e+00 2.96 -2.499022606e+00 -3.262568947e+00 -3.602444804e+00 2.98 -2.440797192e+00 -3.203477768e+00 -3.531345099e+00 3.00 -2.384463827e+00 -3.145354427e+00 -3.460434191e+00 3.02 -2.330045455e+00 -3.088101670e+00 -3.390004076e+00 3.04 -2.277529380e+00 -3.031592710e+00 -3.320312394e+00 3.06 -2.226871673e+00 -2.975688379e+00 -3.251568911e+00 3.08 -2.178002155e+00 -2.920257457e+00 -3.183929795e+00 3.10 -2.130829596e+00 -2.865197015e+00 -3.117494090e+00 3.12 -2.085246832e+00 -2.810450190e+00 -3.052305265e+00 3.14 -2.041135654e+00 -2.756022591e+00 -2.988370387e+00 3.16 -1.998371252e+00 -2.701996902e+00 -2.925678082e+00 3.18 -1.956826207e+00 -2.648517961e+00 -2.864207632e+00 3.20 -1.916373916e+00 -2.595738988e+00 -2.803938285e+00 3.22 -1.876891499e+00 -2.543793775e+00 -2.744858363e+00 3.24 -1.838262164e+00 -2.492791619e+00 -2.686973433e+00 3.26 -1.800377084e+00 -2.442817508e+00 -2.630313008e+00 3.28 -1.763136830e+00 -2.393932625e+00 -2.574935795e+00 3.30 -1.726452376e+00 -2.346172345e+00 -2.520926435e+00 3.32 -1.690245784e+00 -2.299547943e+00 -2.468366475e+00 3.34 -1.654450539e+00 -2.254050816e+00 -2.417318621e+00 3.36 -1.619010820e+00 -2.209656953e+00 -2.367824113e+00 3.38 -1.583879276e+00 -2.166331488e+00 -2.319901382e+00 3.40 -1.549016701e+00 -2.124034569e+00 -2.273546470e+00 3.42 -1.514392552e+00 -2.082726356e+00 -2.228735109e+00 3.44 -1.479984672e+00 -2.042359825e+00 -2.185424251e+00 3.46 -1.445778878e+00 -2.002876116e+00 -2.143553905e+00 3.48 -1.411768554e+00 -1.964206818e+00 -2.103049408e+00 3.50 -1.377954193e+00 -1.926276264e+00 -2.063824036e+00 3.52 -1.344342955e+00 -1.889003406e+00 -2.025781851e+00 3.54 -1.310948198e+00 -1.852304611e+00 -1.988820684e+00 3.56 -1.277789013e+00 -1.816101401e+00 -1.952835184e+00 3.58 -1.244889759e+00 -1.780324704e+00 -1.917719875e+00 3.60 -1.212279581e+00 -1.744915393e+00 -1.883372170e+00 3.62 -1.179991935e+00 -1.709824429e+00 -1.849695302e+00 3.64 -1.148062039e+00 -1.675012226e+00 -1.816601153e+00 3.66 -1.116521855e+00 -1.640447002e+00 -1.784012959e+00 3.68 -1.085399228e+00 -1.606104086e+00 -1.751867315e+00 3.70 -1.054717757e+00 -1.571965542e+00 -1.720112280e+00 3.72 -1.024496481e+00 -1.538019701e+00 -1.688705826e+00 3.74 -9.947495843e-01 -1.504260611e+00 -1.657616613e+00 3.76 -9.654867276e-01 -1.470687371e+00 -1.626824778e+00 3.78 -9.367153678e-01 -1.437303424e+00 -1.596321109e+00 3.80 -9.084417270e-01 -1.404115905e+00 -1.566098635e+00 3.82 -8.806706557e-01 -1.371134941e+00 -1.536146908e+00 3.84 -8.534051018e-01 -1.338373015e+00 -1.506451731e+00 3.86 -8.266468071e-01 -1.305844299e+00 -1.476995201e+00 3.88 -8.003959331e-01 -1.273564011e+00 -1.447755759e+00 3.90 -7.746483254e-01 -1.241547793e+00 -1.418708280e+00 3.92 -7.494013053e-01 -1.209811107e+00 -1.389826475e+00 3.94 -7.246544358e-01 -1.178369076e+00 -1.361087087e+00 3.96 -7.004007143e-01 -1.147236906e+00 -1.332470536e+00 3.98 -6.766216172e-01 -1.116429710e+00 -1.303960753e+00 4.00 -6.533067931e-01 -1.085962236e+00 -1.275544997e+00 4.02 -6.304636407e-01 -1.055848841e+00 -1.247213656e+00 4.04 -6.081015377e-01 -1.026103357e+00 -1.218960033e+00 4.06 -5.862220916e-01 -9.967388623e-01 -1.190780117e+00 4.08 -5.647881879e-01 -9.677674627e-01 -1.162672579e+00 4.10 -5.437606452e-01 -9.392001195e-01 -1.134639251e+00 4.12 -5.231193701e-01 -9.110465253e-01 -1.106685128e+00 4.14 -5.028604842e-01 -8.833149942e-01 -1.078818155e+00 4.16 -4.829890938e-01 -8.560127838e-01 -1.051049009e+00 4.18 -4.635156495e-01 -8.291466062e-01 -1.023390862e+00 4.20 -4.444536359e-01 -8.027225386e-01 -9.958591357e-01 4.22 -4.258197032e-01 -7.767463097e-01 -9.684712586e-01 4.24 -4.076292831e-01 -7.512234964e-01 -9.412464078e-01 4.26 -3.898961419e-01 -7.261575052e-01 -9.142053029e-01 4.28 -3.726284956e-01 -7.015520162e-01 -8.873699783e-01 4.30 -3.558279536e-01 -6.774122006e-01 -8.607631412e-01 4.32 -3.395145050e-01 -6.537443317e-01 -8.344087303e-01 4.34 -3.236966720e-01 -6.305511735e-01 -8.083315433e-01 4.36 -3.083743103e-01 -6.078291499e-01 -7.825546764e-01 4.38 -2.935427456e-01 -5.855778412e-01 -7.571023734e-01 4.40 -2.791952300e-01 -5.638034959e-01 -7.320017757e-01 4.42 -2.653243015e-01 -5.425210551e-01 -7.072799531e-01 4.44 -2.519224795e-01 -5.217444709e-01 -6.829534142e-01 4.46 -2.389825851e-01 -5.014888080e-01 -6.590367360e-01 4.48 -2.264978489e-01 -4.817502545e-01 -6.355536435e-01 4.50 -2.144619078e-01 -4.625204573e-01 -6.125395030e-01 4.52 -2.028688083e-01 -4.437926682e-01 -5.900263795e-01 4.54 -1.917130669e-01 -4.255695030e-01 -5.680385699e-01 4.56 -1.809896110e-01 -4.078576771e-01 -5.465684384e-01 4.58 -1.706937924e-01 -3.906658483e-01 -5.256060271e-01 4.60 -1.608216401e-01 -3.740030324e-01 -5.051514936e-01 4.62 -1.513696672e-01 -3.578774130e-01 -4.852151306e-01 4.64 -1.423351414e-01 -3.422955143e-01 -4.658109482e-01 4.66 -1.337153748e-01 -3.272622051e-01 -4.469538158e-01 4.68 -1.255065951e-01 -3.127794132e-01 -4.286573769e-01 4.70 -1.177038638e-01 -2.988446365e-01 -4.109327404e-01 4.72 -1.103005032e-01 -2.854531879e-01 -3.937888646e-01 4.74 -1.032884061e-01 -2.725965716e-01 -3.772280731e-01 4.76 -9.665929111e-02 -2.602604374e-01 -3.612489900e-01 4.78 -9.040498055e-02 -2.484431782e-01 -3.458464003e-01 4.80 -8.451543805e-02 -2.371350381e-01 -3.310045736e-01 4.82 -7.897577062e-02 -2.263221107e-01 -3.167237608e-01 4.84 -7.376999943e-02 -2.159915505e-01 -3.029984420e-01 4.86 -6.888662517e-02 -2.061314019e-01 -2.898152994e-01 4.88 -6.431978063e-02 -1.967190906e-01 -2.771563419e-01 4.90 -6.006828685e-02 -1.877230368e-01 -2.650009594e-01 4.92 -5.611473829e-02 -1.791114963e-01 -2.533272198e-01 4.94 -5.243022212e-02 -1.708645773e-01 -2.421127065e-01 4.96 -4.897237414e-02 -1.629784464e-01 -2.313350879e-01 4.98 -4.571952518e-02 -1.554533149e-01 -2.209724281e-01 5.00 -4.265863423e-02 -1.482864700e-01 -2.110034296e-01 5.02 -3.980887871e-02 -1.414677356e-01 -2.014077288e-01 5.04 -3.719907808e-02 -1.349401635e-01 -1.921659822e-01 5.06 -3.483594115e-02 -1.286581605e-01 -1.832601914e-01 5.08 -3.275297444e-02 -1.225889211e-01 -1.746738957e-01 5.10 -3.090294631e-02 -1.167037353e-01 -1.663923615e-01 5.12 -2.919333444e-02 -1.109883853e-01 -1.584030124e-01 5.14 -2.756561201e-02 -1.054383607e-01 -1.506955486e-01 5.16 -2.597610377e-02 -1.000537587e-01 -1.432625455e-01 5.18 -2.438406776e-02 -9.484017007e-02 -1.360993255e-01 5.20 -2.277126456e-02 -8.980859445e-02 -1.292041420e-01 5.22 -2.113992495e-02 -8.496088554e-02 -1.225754798e-01 5.24 -1.949711087e-02 -8.029949916e-02 -1.162111920e-01 5.26 -1.785483831e-02 -7.582772275e-02 -1.101086611e-01 5.28 -1.623321468e-02 -7.154646548e-02 -1.042636783e-01 5.30 -1.465506447e-02 -6.744063661e-02 -9.867244722e-02 5.32 -1.312351077e-02 -6.352397483e-02 -9.333068206e-02 5.34 -1.164477901e-02 -5.981054484e-02 -8.823467128e-02 5.36 -1.022742965e-02 -5.630454685e-02 -8.337925018e-02 5.38 -8.880749553e-03 -5.300243998e-02 -7.875662807e-02 5.40 -7.595567086e-03 -4.989580789e-02 -7.435747501e-02 5.42 -6.352901944e-03 -4.697537839e-02 -7.017462637e-02 5.44 -5.197775920e-03 -4.423372515e-02 -6.620548751e-02 5.46 -4.159176098e-03 -4.166373899e-02 -6.244860158e-02 5.48 -3.250939258e-03 -3.926114345e-02 -5.890665976e-02 5.50 -2.476178736e-03 -3.701116170e-02 -5.556601039e-02 5.52 -1.830679843e-03 -3.489757269e-02 -5.240994433e-02 5.54 -1.305468816e-03 -3.289741482e-02 -4.941058318e-02 5.56 -8.887264640e-04 -3.099696305e-02 -4.655276489e-02 5.58 -5.671880925e-04 -2.918882289e-02 -4.382965903e-02 5.60 -3.271458903e-04 -2.747243429e-02 -4.124352879e-02 5.62 -1.551480242e-04 -2.586717705e-02 -3.882541141e-02 5.64 -3.847025647e-05 -2.437833870e-02 -3.658409903e-02 5.66 3.457994516e-05 -2.301669962e-02 -3.453569101e-02 5.68 7.447958469e-05 -2.179899108e-02 -3.270491992e-02 5.70 9.039047442e-05 -2.069978065e-02 -3.105327747e-02 5.72 9.011612794e-05 -1.967550399e-02 -2.951508471e-02 5.74 8.009484785e-05 -1.869682514e-02 -2.804604304e-02 5.76 6.541422342e-05 -1.774533117e-02 -2.661828313e-02 5.78 4.983667171e-05 -1.679920082e-02 -2.519887193e-02 5.80 3.582903440e-05 -1.584492863e-02 -2.376740102e-02 5.82 2.459181026e-05 -1.487927203e-02 -2.231890809e-02 5.84 1.616728014e-05 -1.390445506e-02 -2.085668259e-02 5.86 1.009417130e-05 -1.292442136e-02 -1.938663204e-02 5.88 5.906293867e-06 -1.194515072e-02 -1.791772608e-02 5.90 3.175549744e-06 -1.097606197e-02 -1.646409296e-02 5.92 1.521265692e-06 -1.002979624e-02 -1.504469435e-02 5.94 6.164129622e-07 -9.107829931e-03 -1.366174490e-02 5.96 1.914417173e-07 -8.212634499e-03 -1.231895175e-02 5.98 3.641410725e-08 -7.347967107e-03 -1.102195066e-02 6.00 2.027510802e-09 -6.518177752e-03 -9.777266628e-03