# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Apostol-F-Mishin-Y--Al-Cu # implementation = 2011--Apostol-F--Al-Cu--LAMMPS--ipr1 # composition = Al3Cu # 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 2.935021233e+02 nan nan 0.98 2.645729511e+02 nan nan 1.00 2.379898133e+02 nan nan 1.02 2.138396886e+02 nan nan 1.04 1.921428165e+02 nan nan 1.06 1.728219512e+02 nan nan 1.08 1.555239485e+02 2.513497561e+02 2.879128607e+02 1.10 1.399493876e+02 2.286603330e+02 2.630196726e+02 1.12 1.259407105e+02 2.079519065e+02 2.402070297e+02 1.14 1.133133126e+02 1.891216846e+02 2.193497431e+02 1.16 1.018900237e+02 1.718977650e+02 2.002121818e+02 1.18 9.156465301e+01 1.561029241e+02 1.826549225e+02 1.20 8.227911632e+01 1.416209930e+02 1.665229154e+02 1.22 7.400176840e+01 1.283096050e+02 1.517091850e+02 1.24 6.664826152e+01 1.161224692e+02 1.381185146e+02 1.26 6.008987622e+01 1.050641900e+02 1.256527100e+02 1.28 5.425155618e+01 9.504615321e+01 1.142808750e+02 1.30 4.905316702e+01 8.587992131e+01 1.039515116e+02 1.32 4.436020999e+01 7.746596254e+01 9.454598931e+01 1.34 4.010204211e+01 6.984490785e+01 8.597895829e+01 1.36 3.624188136e+01 6.305830983e+01 7.819215132e+01 1.38 3.269745749e+01 5.704444687e+01 7.112022911e+01 1.40 2.941400796e+01 5.169108352e+01 6.467971297e+01 1.42 2.639585873e+01 4.692113091e+01 5.880828372e+01 1.44 2.364987429e+01 4.269171562e+01 5.347965957e+01 1.46 2.114490585e+01 3.897623251e+01 4.864364472e+01 1.48 1.884309663e+01 3.572487761e+01 4.420626575e+01 1.50 1.673991402e+01 3.282882807e+01 4.009509381e+01 1.52 1.485111735e+01 3.017746671e+01 3.629719701e+01 1.54 1.318190471e+01 2.770642892e+01 3.284138946e+01 1.56 1.170920494e+01 2.537457695e+01 2.974201158e+01 1.58 1.039127690e+01 2.315068903e+01 2.695953493e+01 1.60 9.196202709e+00 2.103936802e+01 2.443635628e+01 1.62 8.113163523e+00 1.907123505e+01 2.215268228e+01 1.64 7.136053710e+00 1.726226118e+01 2.011538389e+01 1.66 6.256998249e+00 1.559727106e+01 1.831457114e+01 1.68 5.459625215e+00 1.405082441e+01 1.672902904e+01 1.70 4.723012160e+00 1.261204976e+01 1.532316703e+01 1.72 4.033634783e+00 1.128146927e+01 1.404772223e+01 1.74 3.389373483e+00 1.005778409e+01 1.285550237e+01 1.76 2.793858591e+00 8.930437230e+00 1.171966860e+01 1.78 2.247073974e+00 7.884253630e+00 1.063498185e+01 1.80 1.747716861e+00 6.906990349e+00 9.599205583e+00 1.82 1.294259715e+00 5.996641814e+00 8.615895338e+00 1.84 8.861203255e-01 5.159522938e+00 7.695207706e+00 1.86 5.206492846e-01 4.400757208e+00 6.850472262e+00 1.88 1.919631822e-01 3.717231097e+00 6.086118593e+00 1.90 -1.079118227e-01 3.095844078e+00 5.392119682e+00 1.92 -3.854708302e-01 2.523965622e+00 4.753722333e+00 1.94 -6.464367870e-01 1.997187971e+00 4.160162581e+00 1.96 -8.984836703e-01 1.516793539e+00 3.606640828e+00 1.98 -1.150409304e+00 1.081859768e+00 3.087705643e+00 2.00 -1.406990772e+00 6.890947805e-01 2.596884990e+00 2.02 -1.666246943e+00 3.324363698e-01 2.127753683e+00 2.04 -1.920677524e+00 4.455499048e-03 1.675594139e+00 2.06 -2.159484890e+00 -3.010172484e-01 1.239864745e+00 2.08 -2.372525972e+00 -5.880282810e-01 8.262447660e-01 2.10 -2.558291609e+00 -8.582802917e-01 4.435030086e-01 2.12 -2.721264853e+00 -1.112643678e+00 9.763767896e-02 2.14 -2.864762171e+00 -1.350852217e+00 -2.168250741e-01 2.16 -2.987838964e+00 -1.570922228e+00 -5.107520128e-01 2.18 -3.088299700e+00 -1.771771798e+00 -7.912167834e-01 2.20 -3.166505367e+00 -1.955395255e+00 -1.058766673e+00 2.22 -3.225321123e+00 -2.124409042e+00 -1.309305261e+00 2.24 -3.268286617e+00 -2.281675826e+00 -1.538722635e+00 2.26 -3.299355446e+00 -2.430703737e+00 -1.745274356e+00 2.28 -3.322560113e+00 -2.573265705e+00 -1.929850842e+00 2.30 -3.341723685e+00 -2.708919266e+00 -2.094641640e+00 2.32 -3.360060397e+00 -2.835412558e+00 -2.242242320e+00 2.34 -3.379848282e+00 -2.949818460e+00 -2.375454022e+00 2.36 -3.400594556e+00 -3.050553249e+00 -2.497183975e+00 2.38 -3.419343285e+00 -3.136308443e+00 -2.609531754e+00 2.40 -3.431771830e+00 -3.205716880e+00 -2.713491378e+00 2.42 -3.433046083e+00 -3.257759236e+00 -2.809154666e+00 2.44 -3.418795111e+00 -3.292366683e+00 -2.896590936e+00 2.46 -3.387768652e+00 -3.310609394e+00 -2.974852163e+00 2.48 -3.341297275e+00 -3.314331789e+00 -3.042055684e+00 2.50 -3.280979776e+00 -3.305437407e+00 -3.096241414e+00 2.52 -3.207359182e+00 -3.285825639e+00 -3.138371865e+00 2.54 -3.121974685e+00 -3.257701757e+00 -3.171760814e+00 2.56 -3.026800141e+00 -3.223386149e+00 -3.199986117e+00 2.58 -2.924482734e+00 -3.185292898e+00 -3.225398844e+00 2.60 -2.818153198e+00 -3.145982495e+00 -3.248874330e+00 2.62 -2.710932625e+00 -3.107583956e+00 -3.269951475e+00 2.64 -2.605826505e+00 -3.070513001e+00 -3.287046276e+00 2.66 -2.505765514e+00 -3.035188486e+00 -3.298963948e+00 2.68 -2.413709958e+00 -3.001910352e+00 -3.304810644e+00 2.70 -2.332277302e+00 -2.970727233e+00 -3.303945640e+00 2.72 -2.261571209e+00 -2.941350296e+00 -3.295868847e+00 2.74 -2.200621058e+00 -2.913086606e+00 -3.280136674e+00 2.76 -2.148379913e+00 -2.884915124e+00 -3.256167106e+00 2.78 -2.103758401e+00 -2.855579762e+00 -3.223147516e+00 2.80 -2.065776342e+00 -2.823989967e+00 -3.180047502e+00 2.82 -2.033588938e+00 -2.789706592e+00 -3.126129300e+00 2.84 -2.006361683e+00 -2.753190030e+00 -3.062433208e+00 2.86 -1.983308130e+00 -2.714442241e+00 -2.990466245e+00 2.88 -1.963779099e+00 -2.672839060e+00 -2.911710750e+00 2.90 -1.947730028e+00 -2.627376041e+00 -2.827649067e+00 2.92 -1.935308257e+00 -2.577457176e+00 -2.740221164e+00 2.94 -1.926617753e+00 -2.524255587e+00 -2.651727011e+00 2.96 -1.921675207e+00 -2.470446764e+00 -2.564603729e+00 2.98 -1.920322733e+00 -2.419045013e+00 -2.481479768e+00 3.00 -1.922150563e+00 -2.372555840e+00 -2.405198015e+00 3.02 -1.926475407e+00 -2.332348127e+00 -2.338291730e+00 3.04 -1.932334406e+00 -2.297779445e+00 -2.281393749e+00 3.06 -1.938553110e+00 -2.267541041e+00 -2.234599524e+00 3.08 -1.943653256e+00 -2.240761647e+00 -2.197833176e+00 3.10 -1.946264059e+00 -2.216883727e+00 -2.170676912e+00 3.12 -1.945787871e+00 -2.195440567e+00 -2.152211214e+00 3.14 -1.942257013e+00 -2.176068756e+00 -2.140920996e+00 3.16 -1.936090914e+00 -2.158488380e+00 -2.134739273e+00 3.18 -1.927797999e+00 -2.142467420e+00 -2.131357523e+00 3.20 -1.917696943e+00 -2.127756782e+00 -2.128405756e+00 3.22 -1.905876145e+00 -2.114047577e+00 -2.123775374e+00 3.24 -1.892234732e+00 -2.101183616e+00 -2.116901032e+00 3.26 -1.876681795e+00 -2.089032010e+00 -2.108387649e+00 3.28 -1.859300647e+00 -2.077448571e+00 -2.099349299e+00 3.30 -1.840209394e+00 -2.066294484e+00 -2.090797985e+00 3.32 -1.819520542e+00 -2.055468663e+00 -2.083249279e+00 3.34 -1.797320956e+00 -2.044833930e+00 -2.076616131e+00 3.36 -1.773680018e+00 -2.034122963e+00 -2.070359013e+00 3.38 -1.748663238e+00 -2.023076703e+00 -2.063713446e+00 3.40 -1.722357950e+00 -2.011468805e+00 -2.056222472e+00 3.42 -1.694857639e+00 -1.999102115e+00 -2.047726819e+00 3.44 -1.666256856e+00 -1.985761493e+00 -2.038155000e+00 3.46 -1.636652065e+00 -1.971185956e+00 -2.027495305e+00 3.48 -1.606141069e+00 -1.955149676e+00 -2.015596137e+00 3.50 -1.574831698e+00 -1.937502234e+00 -2.002275361e+00 3.52 -1.542857102e+00 -1.918162708e+00 -1.987450765e+00 3.54 -1.510329974e+00 -1.897133288e+00 -1.971164635e+00 3.56 -1.477351545e+00 -1.874458322e+00 -1.953484661e+00 3.58 -1.444016531e+00 -1.850216546e+00 -1.934474338e+00 3.60 -1.410422261e+00 -1.824525198e+00 -1.914193014e+00 3.62 -1.376686439e+00 -1.797539833e+00 -1.892701470e+00 3.64 -1.342922984e+00 -1.769447492e+00 -1.870068933e+00 3.66 -1.309236417e+00 -1.740453125e+00 -1.846391736e+00 3.68 -1.275721485e+00 -1.710762471e+00 -1.821793960e+00 3.70 -1.242463093e+00 -1.680567136e+00 -1.796404333e+00 3.72 -1.209532539e+00 -1.650037583e+00 -1.770328300e+00 3.74 -1.176977141e+00 -1.619293901e+00 -1.743620537e+00 3.76 -1.144830862e+00 -1.588427224e+00 -1.716328637e+00 3.78 -1.113118113e+00 -1.557513912e+00 -1.688505307e+00 3.80 -1.081854123e+00 -1.526620901e+00 -1.660206369e+00 3.82 -1.051045774e+00 -1.495809718e+00 -1.631488845e+00 3.84 -1.020710603e+00 -1.465138563e+00 -1.602409185e+00 3.86 -9.908949359e-01 -1.434662807e+00 -1.573021687e+00 3.88 -9.616478036e-01 -1.404442253e+00 -1.543377087e+00 3.90 -9.330138080e-01 -1.374539622e+00 -1.513521366e+00 3.92 -9.050333024e-01 -1.345000892e+00 -1.483494863e+00 3.94 -8.777425426e-01 -1.315838108e+00 -1.453332092e+00 3.96 -8.511738924e-01 -1.287051323e+00 -1.423061577e+00 3.98 -8.253560825e-01 -1.258632863e+00 -1.392705730e+00 4.00 -8.003143872e-01 -1.230567069e+00 -1.362281140e+00 4.02 -7.760725877e-01 -1.202838640e+00 -1.331811495e+00 4.04 -7.526531483e-01 -1.175457260e+00 -1.301365530e+00 4.06 -7.300315651e-01 -1.148433196e+00 -1.271021289e+00 4.08 -7.081572400e-01 -1.121773105e+00 -1.240854793e+00 4.10 -6.869799155e-01 -1.095483567e+00 -1.210941069e+00 4.12 -6.664651632e-01 -1.069564765e+00 -1.181353936e+00 4.14 -6.465834058e-01 -1.044010092e+00 -1.152164790e+00 4.16 -6.273035788e-01 -1.018806605e+00 -1.123439338e+00 4.18 -6.085931888e-01 -9.939353021e-01 -1.095233272e+00 4.20 -5.904183804e-01 -9.693715730e-01 -1.067587025e+00 4.22 -5.727440104e-01 -9.450856837e-01 -1.040521426e+00 4.24 -5.555337272e-01 -9.210431585e-01 -1.014035477e+00 4.26 -5.387484826e-01 -8.972051961e-01 -9.881066851e-01 4.28 -5.223346736e-01 -8.735370205e-01 -9.627054712e-01 4.30 -5.062371520e-01 -8.500321792e-01 -9.378342701e-01 4.32 -4.904021634e-01 -8.266906894e-01 -9.135012143e-01 4.34 -4.747756254e-01 -8.035133363e-01 -8.897135486e-01 4.36 -4.593033291e-01 -7.805377238e-01 -8.664803687e-01 4.38 -4.439311759e-01 -7.578393813e-01 -8.438139796e-01 4.40 -4.286054542e-01 -7.354954591e-01 -8.217301406e-01 4.42 -4.132731415e-01 -7.135828409e-01 -8.002475222e-01 4.44 -3.978822261e-01 -6.921778609e-01 -7.793867157e-01 4.46 -3.823820326e-01 -6.713559775e-01 -7.591692339e-01 4.48 -3.667247968e-01 -6.511913952e-01 -7.396194363e-01 4.50 -3.509161933e-01 -6.317565585e-01 -7.207623203e-01 4.52 -3.350323193e-01 -6.131144866e-01 -7.026125338e-01 4.54 -3.191564971e-01 -5.952940007e-01 -6.851476247e-01 4.56 -3.033747236e-01 -5.783103072e-01 -6.683347667e-01 4.58 -2.877757780e-01 -5.621717741e-01 -6.521396586e-01 4.60 -2.724513542e-01 -5.468771083e-01 -6.365264853e-01 4.62 -2.574962297e-01 -5.324116442e-01 -6.214578655e-01 4.64 -2.430084290e-01 -5.187428971e-01 -6.068948075e-01 4.66 -2.290892383e-01 -5.058158052e-01 -5.927966493e-01 4.68 -2.158427949e-01 -4.935485629e-01 -5.791209864e-01 4.70 -2.033753436e-01 -4.818318905e-01 -5.658256800e-01 4.72 -1.917946415e-01 -4.705364004e-01 -5.528770987e-01 4.74 -1.812034787e-01 -4.595154735e-01 -5.402429153e-01 4.76 -1.716916362e-01 -4.486175148e-01 -5.278888286e-01 4.78 -1.633259366e-01 -4.376972745e-01 -5.157785436e-01 4.80 -1.561380507e-01 -4.265899028e-01 -5.038737894e-01 4.82 -1.501115033e-01 -4.151642545e-01 -4.921343796e-01 4.84 -1.451704978e-01 -4.033552551e-01 -4.805183242e-01 4.86 -1.411742193e-01 -3.911614285e-01 -4.689819961e-01 4.88 -1.379206858e-01 -3.786311001e-01 -4.574803635e-01 4.90 -1.351633596e-01 -3.658419776e-01 -4.459672843e-01 4.92 -1.326412075e-01 -3.528801361e-01 -4.343958679e-01 4.94 -1.300893142e-01 -3.398232541e-01 -4.227188891e-01 4.96 -1.272037016e-01 -3.267304588e-01 -4.108892420e-01 4.98 -1.237587418e-01 -3.136386849e-01 -3.988604163e-01 5.00 -1.196486930e-01 -3.005639473e-01 -3.865869680e-01 5.02 -1.148837788e-01 -2.875174193e-01 -3.740427327e-01 5.04 -1.095682781e-01 -2.745465678e-01 -3.612746102e-01 5.06 -1.038625991e-01 -2.617052647e-01 -3.483497237e-01 5.08 -9.794538177e-02 -2.490662575e-01 -3.353378390e-01 5.10 -9.198294239e-02 -2.367219931e-01 -3.223114035e-01 5.12 -8.610939286e-02 -2.247597634e-01 -3.093454455e-01 5.14 -8.041766979e-02 -2.132569270e-01 -2.965173343e-01 5.16 -7.496106967e-02 -2.022781009e-01 -2.839063975e-01 5.18 -6.976002490e-02 -1.918738127e-01 -2.715933829e-01 5.20 -6.480837815e-02 -1.820808087e-01 -2.596597350e-01 5.22 -6.008245668e-02 -1.729222089e-01 -2.481842398e-01 5.24 -5.557183694e-02 -1.644053510e-01 -2.372345731e-01 5.26 -5.131435562e-02 -1.565292809e-01 -2.268726948e-01 5.28 -4.734910115e-02 -1.492884692e-01 -2.171549142e-01 5.30 -4.370113296e-02 -1.426738123e-01 -2.081289053e-01 5.32 -4.039155422e-02 -1.366722486e-01 -1.998299948e-01 5.34 -3.742759910e-02 -1.312650018e-01 -1.922767658e-01 5.36 -3.479890048e-02 -1.264247212e-01 -1.854661915e-01 5.38 -3.248073419e-02 -1.221120077e-01 -1.793687494e-01 5.40 -3.043822462e-02 -1.182720331e-01 -1.739242955e-01 5.42 -2.863078310e-02 -1.148321667e-01 -1.690398309e-01 5.44 -2.701618299e-02 -1.117016541e-01 -1.645905691e-01 5.46 -2.555387985e-02 -1.087745250e-01 -1.604257392e-01 5.48 -2.420739437e-02 -1.059373946e-01 -1.563801129e-01 5.50 -2.294575051e-02 -1.030798623e-01 -1.522911962e-01 5.52 -2.174408125e-02 -1.000951332e-01 -1.480012197e-01 5.54 -2.058357895e-02 -9.685611428e-02 -1.433213566e-01 5.56 -1.945070234e-02 -9.326584787e-02 -1.381074407e-01 5.58 -1.833669075e-02 -8.927707859e-02 -1.322893914e-01 5.60 -1.723683885e-02 -8.489204632e-02 -1.258709727e-01 5.62 -1.614918210e-02 -8.015543540e-02 -1.189192791e-01 5.64 -1.507342337e-02 -7.514235466e-02 -1.115467654e-01 5.66 -1.400992962e-02 -6.994424816e-02 -1.038901696e-01 5.68 -1.295956281e-02 -6.465563807e-02 -9.609068098e-02 5.70 -1.192382257e-02 -5.936378445e-02 -8.827848455e-02 5.72 -1.090494302e-02 -5.414219306e-02 -8.056307834e-02 5.74 -9.905971396e-03 -4.904786249e-02 -7.302920458e-02 5.76 -8.930812564e-03 -4.412119377e-02 -6.573724034e-02 5.78 -7.984219879e-03 -3.938770105e-02 -5.872649248e-02 5.80 -7.071712777e-03 -3.486334106e-02 -5.201988514e-02 5.82 -6.199404273e-03 -3.055645113e-02 -4.562897736e-02 5.84 -5.373729681e-03 -2.647102670e-02 -3.955927683e-02 5.86 -4.601081713e-03 -2.262518234e-02 -3.383805082e-02 5.88 -3.887374896e-03 -1.905120125e-02 -2.851684310e-02 5.90 -3.237581536e-03 -1.578410126e-02 -2.364771945e-02 5.92 -2.655295933e-03 -1.285239234e-02 -1.926893318e-02 5.94 -2.142388832e-03 -1.027305290e-02 -1.540778605e-02 5.96 -1.698806328e-03 -8.050551841e-03 -1.207622396e-02 5.98 -1.322546582e-03 -6.177026718e-03 -9.265662411e-03 6.00 -1.009818268e-03 -4.633552062e-03 -6.949440661e-03