# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--LAMMPS--ipr1 # composition = Cr3Ni # 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 2024-11-27 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 1.281464229e+04 nan nan 0.90 1.153279058e+04 nan nan 0.92 1.036257520e+04 nan nan 0.94 9.290942141e+03 nan nan 0.96 8.307965209e+03 nan nan 0.98 7.404391797e+03 1.161168576e+04 1.332703845e+04 1.00 6.572922122e+03 1.051328129e+04 1.213442095e+04 1.02 5.806505548e+03 9.504488022e+03 1.103179632e+04 1.04 5.099296124e+03 8.577942871e+03 1.001071616e+04 1.06 4.446596113e+03 7.726371554e+03 9.065267803e+03 1.08 3.844368769e+03 6.942822561e+03 8.190394902e+03 1.10 3.288824228e+03 6.220378382e+03 7.381477389e+03 1.12 2.776014643e+03 5.552487203e+03 6.633906176e+03 1.14 2.309248520e+03 4.933812989e+03 5.942131689e+03 1.16 1.928022681e+03 4.359688578e+03 5.301479705e+03 1.18 1.621969283e+03 3.825061491e+03 4.707760324e+03 1.20 1.374909705e+03 3.325190184e+03 4.156673319e+03 1.22 1.173358266e+03 2.857204718e+03 3.643819843e+03 1.24 1.007501448e+03 2.421097158e+03 3.165417255e+03 1.26 8.700332088e+02 2.048478569e+03 2.718790918e+03 1.28 7.552587938e+02 1.742261002e+03 2.309579554e+03 1.30 6.587598247e+02 1.489714359e+03 1.969036264e+03 1.32 5.770967034e+02 1.280727353e+03 1.687521253e+03 1.34 5.075694272e+02 1.107238791e+03 1.453393478e+03 1.36 4.480072961e+02 9.627977149e+02 1.257754314e+03 1.38 3.966488985e+02 8.417553386e+02 1.093523518e+03 1.40 3.520679807e+02 7.393248883e+02 9.549914243e+02 1.42 3.131263676e+02 6.521145684e+02 8.375242283e+02 1.44 2.789110048e+02 5.774761914e+02 7.373973787e+02 1.46 2.486908408e+02 5.132392418e+02 6.516561752e+02 1.48 2.218743899e+02 4.576235744e+02 5.779382793e+02 1.50 1.979761393e+02 4.091763438e+02 5.143420292e+02 1.52 1.765957513e+02 3.667286390e+02 4.593245444e+02 1.54 1.574017345e+02 3.293330550e+02 4.116145843e+02 1.56 1.401144031e+02 2.962135801e+02 3.701650011e+02 1.58 1.244948564e+02 2.667318197e+02 3.340217619e+02 1.60 1.103343692e+02 2.403693648e+02 3.021872342e+02 1.62 9.745328537e+01 2.166957678e+02 2.738936636e+02 1.64 8.571305083e+01 1.953534681e+02 2.486207626e+02 1.66 7.501498336e+01 1.760432022e+02 2.259365872e+02 1.68 6.528355013e+01 1.585142378e+02 2.054737979e+02 1.70 5.646436034e+01 1.425590565e+02 1.869192665e+02 1.72 4.852382814e+01 1.280040573e+02 1.700064135e+02 1.74 4.144351969e+01 1.147049026e+02 1.545121363e+02 1.76 3.521453016e+01 1.025409658e+02 1.402501882e+02 1.78 2.983455000e+01 9.141063204e+01 1.270605830e+02 1.80 2.530579424e+01 8.122744216e+01 1.148092793e+02 1.82 2.155768122e+01 7.191944918e+01 1.033869595e+02 1.84 1.834659601e+01 6.343374826e+01 9.271580638e+01 1.86 1.547077878e+01 5.572117371e+01 8.273598789e+01 1.88 1.290065618e+01 4.873906459e+01 7.339910351e+01 1.90 1.062853492e+01 4.245029113e+01 6.466785302e+01 1.92 8.627905433e+00 3.681394302e+01 5.651390584e+01 1.94 6.869406765e+00 3.172541283e+01 4.891683647e+01 1.96 5.324663934e+00 2.705216987e+01 4.186307329e+01 1.98 3.966082976e+00 2.272292763e+01 3.534396777e+01 2.00 2.766604864e+00 1.872210629e+01 2.935459396e+01 2.02 1.698717004e+00 1.504776248e+01 2.389257323e+01 2.04 7.349208816e-01 1.170390302e+01 1.895732565e+01 2.06 -1.460205489e-01 8.697224031e+00 1.454950872e+01 2.08 -9.448665831e-01 6.034522259e+00 1.067042844e+01 2.10 -1.657593272e+00 3.721726260e+00 7.319889214e+00 2.12 -2.279664204e+00 1.759859061e+00 4.493885238e+00 2.14 -2.806241422e+00 1.402037372e-01 2.175157053e+00 2.16 -3.231917814e+00 -1.148374876e+00 3.430808604e-01 2.18 -3.554486790e+00 -2.117815167e+00 -1.022358759e+00 2.20 -3.774460345e+00 -2.779101576e+00 -1.940571247e+00 2.22 -3.898593919e+00 -3.158865697e+00 -2.454885395e+00 2.24 -3.958308031e+00 -3.349867267e+00 -2.705568762e+00 2.26 -3.989799456e+00 -3.459718931e+00 -2.851548629e+00 2.28 -4.010685830e+00 -3.549878624e+00 -2.982014220e+00 2.30 -4.022005828e+00 -3.633357897e+00 -3.113509310e+00 2.32 -4.024752202e+00 -3.711905522e+00 -3.245874758e+00 2.34 -4.019961916e+00 -3.784839610e+00 -3.375401012e+00 2.36 -4.008551835e+00 -3.850993628e+00 -3.498025517e+00 2.38 -3.991266544e+00 -3.908802268e+00 -3.609313216e+00 2.40 -3.968801477e+00 -3.956636965e+00 -3.705476303e+00 2.42 -3.941791072e+00 -3.993413535e+00 -3.784068674e+00 2.44 -3.910790452e+00 -4.020438723e+00 -3.846215876e+00 2.46 -3.876338753e+00 -4.039548400e+00 -3.893956945e+00 2.48 -3.838968614e+00 -4.052198809e+00 -3.929808594e+00 2.50 -3.799203902e+00 -4.059749552e+00 -3.956481529e+00 2.52 -3.757377582e+00 -4.063307006e+00 -3.976305452e+00 2.54 -3.713620030e+00 -4.063050584e+00 -3.990217105e+00 2.56 -3.668111449e+00 -4.058889326e+00 -3.998757628e+00 2.58 -3.621070858e+00 -4.050644145e+00 -4.002407164e+00 2.60 -3.572756349e+00 -4.038136964e+00 -4.001677123e+00 2.62 -3.523436242e+00 -4.021396722e+00 -3.997083652e+00 2.64 -3.473387706e+00 -4.000737896e+00 -3.989147275e+00 2.66 -3.422886768e+00 -3.976479810e+00 -3.978376879e+00 2.68 -3.372207761e+00 -3.948834403e+00 -3.965270850e+00 2.70 -3.321623150e+00 -3.918020334e+00 -3.950309364e+00 2.72 -3.271403296e+00 -3.884301468e+00 -3.933715419e+00 2.74 -3.221826362e+00 -3.847939993e+00 -3.915372957e+00 2.76 -3.173153557e+00 -3.809196439e+00 -3.895142764e+00 2.78 -3.125391699e+00 -3.768329660e+00 -3.872882538e+00 2.80 -3.078490006e+00 -3.725597158e+00 -3.848446172e+00 2.82 -3.032396211e+00 -3.681284022e+00 -3.821727227e+00 2.84 -2.987057019e+00 -3.635789098e+00 -3.792788246e+00 2.86 -2.942421656e+00 -3.589539157e+00 -3.761732095e+00 2.88 -2.898442066e+00 -3.542894112e+00 -3.728659164e+00 2.90 -2.855070888e+00 -3.496012448e+00 -3.693667458e+00 2.92 -2.812262129e+00 -3.448987370e+00 -3.656852606e+00 2.94 -2.769970065e+00 -3.401879377e+00 -3.618307424e+00 2.96 -2.728143519e+00 -3.354721928e+00 -3.578111581e+00 2.98 -2.686721064e+00 -3.307523784e+00 -3.536404880e+00 3.00 -2.645607469e+00 -3.260291284e+00 -3.493371259e+00 3.02 -2.604686497e+00 -3.213030289e+00 -3.449259654e+00 3.04 -2.563852571e+00 -3.165746086e+00 -3.404420464e+00 3.06 -2.523001612e+00 -3.118443268e+00 -3.359212362e+00 3.08 -2.482030484e+00 -3.071089891e+00 -3.313939849e+00 3.10 -2.440836995e+00 -3.023510212e+00 -3.268693505e+00 3.12 -2.399304319e+00 -2.975536202e+00 -3.223510738e+00 3.14 -2.357222933e+00 -2.927196843e+00 -3.178429353e+00 3.16 -2.314349429e+00 -2.878632399e+00 -3.133487583e+00 3.18 -2.270441270e+00 -2.830007725e+00 -3.088724090e+00 3.20 -2.225256838e+00 -2.781498736e+00 -3.044177979e+00 3.22 -2.178617359e+00 -2.733296344e+00 -2.999888783e+00 3.24 -2.130682455e+00 -2.685593065e+00 -2.955896463e+00 3.26 -2.081727046e+00 -2.638582043e+00 -2.912241382e+00 3.28 -2.032027018e+00 -2.592457058e+00 -2.868964288e+00 3.30 -1.981859124e+00 -2.547411586e+00 -2.826106280e+00 3.32 -1.931500964e+00 -2.503612540e+00 -2.783692706e+00 3.34 -1.881230976e+00 -2.461172415e+00 -2.741678435e+00 3.36 -1.831328417e+00 -2.419999291e+00 -2.699970283e+00 3.38 -1.782073187e+00 -2.379895316e+00 -2.658459149e+00 3.40 -1.733744128e+00 -2.340657285e+00 -2.617023707e+00 3.42 -1.686619653e+00 -2.302079457e+00 -2.575537815e+00 3.44 -1.640977112e+00 -2.263956684e+00 -2.533875234e+00 3.46 -1.596914300e+00 -2.226084460e+00 -2.491909638e+00 3.48 -1.554238257e+00 -2.188258912e+00 -2.449514524e+00 3.50 -1.512817573e+00 -2.150276796e+00 -2.406563130e+00 3.52 -1.472535661e+00 -2.111935487e+00 -2.362928338e+00 3.54 -1.433276582e+00 -2.073032970e+00 -2.318482569e+00 3.56 -1.394925030e+00 -2.033369664e+00 -2.273097673e+00 3.58 -1.357366302e+00 -1.992796574e+00 -2.226644810e+00 3.60 -1.320486268e+00 -1.951260957e+00 -2.179055607e+00 3.62 -1.284171344e+00 -1.908876872e+00 -2.130507807e+00 3.64 -1.248308446e+00 -1.865799793e+00 -2.081260348e+00 3.66 -1.212784977e+00 -1.822185736e+00 -2.031584610e+00 3.68 -1.177497532e+00 -1.778194737e+00 -1.981753237e+00 3.70 -1.142454675e+00 -1.734024443e+00 -1.932045858e+00 3.72 -1.107742074e+00 -1.689895410e+00 -1.882745058e+00 3.74 -1.073447197e+00 -1.646028989e+00 -1.834133811e+00 3.76 -1.039657660e+00 -1.602647003e+00 -1.786495467e+00 3.78 -1.006461163e+00 -1.559971724e+00 -1.740113755e+00 3.80 -9.739454380e-01 -1.518225859e+00 -1.695272768e+00 3.82 -9.421933023e-01 -1.477623816e+00 -1.652243893e+00 3.84 -9.112360393e-01 -1.438345534e+00 -1.611246582e+00 3.86 -8.810614666e-01 -1.400518911e+00 -1.572422027e+00 3.88 -8.516549831e-01 -1.364097397e+00 -1.535649572e+00 3.90 -8.230012099e-01 -1.328991064e+00 -1.500743364e+00 3.92 -7.950837226e-01 -1.295110273e+00 -1.467517884e+00 3.94 -7.678849013e-01 -1.262365652e+00 -1.435787950e+00 3.96 -7.413860561e-01 -1.230668034e+00 -1.405368709e+00 3.98 -7.155660584e-01 -1.199928458e+00 -1.376075633e+00 4.00 -6.904006511e-01 -1.170058078e+00 -1.347724514e+00 4.02 -6.658659824e-01 -1.140968169e+00 -1.320131461e+00 4.04 -6.419321221e-01 -1.112570012e+00 -1.293112900e+00 4.06 -6.185645778e-01 -1.084770335e+00 -1.266485572e+00 4.08 -5.957320758e-01 -1.057453217e+00 -1.240066503e+00 4.10 -5.733799754e-01 -1.030495548e+00 -1.213673061e+00 4.12 -5.514827917e-01 -1.003789735e+00 -1.187146568e+00 4.14 -5.297586209e-01 -9.772909988e-01 -1.160423473e+00 4.16 -5.085067448e-01 -9.509698678e-01 -1.133464153e+00 4.18 -4.881797102e-01 -9.247962446e-01 -1.106229343e+00 4.20 -4.688383686e-01 -8.987392544e-01 -1.078680071e+00 4.22 -4.490702355e-01 -8.727670966e-01 -1.050777625e+00 4.24 -4.280987806e-01 -8.468471658e-01 -1.022484122e+00 4.26 -4.057743120e-01 -8.209656486e-01 -9.937924503e-01 4.28 -3.820904965e-01 -7.951384134e-01 -9.647430103e-01 4.30 -3.584993967e-01 -7.693825003e-01 -9.353805713e-01 4.32 -3.362298532e-01 -7.437125426e-01 -9.057502190e-01 4.34 -3.159617648e-01 -7.181392223e-01 -8.758973567e-01 4.36 -2.982100086e-01 -6.926720761e-01 -8.458676901e-01 4.38 -2.826749058e-01 -6.673144550e-01 -8.157072244e-01 4.40 -2.681110854e-01 -6.420668190e-01 -7.854623524e-01 4.42 -2.536912042e-01 -6.169230448e-01 -7.551801479e-01 4.44 -2.389374829e-01 -5.918832591e-01 -7.249076178e-01 4.46 -2.236290273e-01 -5.669681362e-01 -6.946917904e-01 4.48 -2.077228996e-01 -5.422098280e-01 -6.645812882e-01 4.50 -1.912064320e-01 -5.176158005e-01 -6.346244869e-01 4.52 -1.744623794e-01 -4.932317366e-01 -6.048683013e-01 4.54 -1.580274908e-01 -4.690501224e-01 -5.753656143e-01 4.56 -1.422211136e-01 -4.448363718e-01 -5.461599114e-01 4.58 -1.272121004e-01 -4.208782606e-01 -5.173092696e-01 4.60 -1.131193100e-01 -3.977957269e-01 -4.888423522e-01 4.62 -9.999590531e-02 -3.766361013e-01 -4.607407377e-01 4.64 -8.783288267e-02 -3.571256811e-01 -4.327798083e-01 4.66 -7.661587293e-02 -3.381500830e-01 -4.054342525e-01 4.68 -6.635821221e-02 -3.177041005e-01 -3.802654717e-01 4.70 -5.705078039e-02 -2.945137904e-01 -3.578852509e-01 4.72 -4.866511114e-02 -2.681229350e-01 -3.366995149e-01 4.74 -4.116192246e-02 -2.391195452e-01 -3.132712365e-01 4.76 -3.449474794e-02 -2.087448080e-01 -2.859339852e-01 4.78 -2.861270572e-02 -1.786349188e-01 -2.544657719e-01 4.80 -2.346259865e-02 -1.501601967e-01 -2.199563401e-01 4.82 -1.899045769e-02 -1.241251417e-01 -1.850609856e-01 4.84 -1.514262823e-02 -1.009328054e-01 -1.520862393e-01 4.86 -1.186648723e-02 -8.071084851e-02 -1.223090042e-01 4.88 -9.110868237e-03 -6.340614939e-02 -9.630875649e-02 4.90 -6.826260931e-03 -4.885397140e-02 -7.421292081e-02 4.92 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