# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = AlSFeS3 # 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 6.595982340e+02 nan nan 0.92 6.144603233e+02 nan nan 0.94 5.722890752e+02 nan nan 0.96 5.324230352e+02 nan nan 0.98 4.944906855e+02 5.748948380e+02 nan 1.00 4.583600601e+02 5.333879644e+02 nan 1.02 4.251132398e+02 4.978946756e+02 5.708286826e+02 1.04 3.946353848e+02 4.678909369e+02 5.336639186e+02 1.06 3.663421156e+02 4.415765022e+02 5.027667856e+02 1.08 3.398476021e+02 4.176976226e+02 4.761073104e+02 1.10 3.149023457e+02 3.954044677e+02 4.522362006e+02 1.12 2.913488663e+02 3.741440847e+02 4.301454377e+02 1.14 2.690896848e+02 3.535780126e+02 4.091583448e+02 1.16 2.480648589e+02 3.335194307e+02 3.888434225e+02 1.18 2.282362345e+02 3.138856770e+02 3.689473496e+02 1.20 2.095758797e+02 2.946625983e+02 3.493430753e+02 1.22 1.920590927e+02 2.758783846e+02 3.299901900e+02 1.24 1.756604397e+02 2.575847230e+02 3.109048928e+02 1.26 1.603514149e+02 2.398433095e+02 2.921378915e+02 1.28 1.460993766e+02 2.227166725e+02 2.737582725e+02 1.30 1.328673289e+02 2.062622196e+02 2.558419450e+02 1.32 1.206142195e+02 1.905286192e+02 2.384636493e+02 1.34 1.092951518e+02 1.755537630e+02 2.216915338e+02 1.36 9.886240377e+01 1.613641304e+02 2.055840030e+02 1.38 8.926700079e+01 1.479750859e+02 1.901882013e+02 1.40 8.045949509e+01 1.353915733e+02 1.755394225e+02 1.42 7.239034554e+01 1.236091167e+02 1.616614921e+02 1.44 6.501051654e+01 1.126150627e+02 1.485673233e+02 1.46 5.827196986e+01 1.023898851e+02 1.362596581e+02 1.48 5.212811591e+01 9.290844072e+01 1.247322499e+02 1.50 4.653417168e+01 8.414116922e+01 1.139711422e+02 1.52 4.144743893e+01 7.605520305e+01 1.039559577e+02 1.54 3.682783509e+01 6.861548741e+01 9.466129309e+01 1.56 3.263797495e+01 6.178564789e+01 8.605786768e+01 1.58 2.884264926e+01 5.552856505e+01 7.811335220e+01 1.60 2.540858301e+01 4.980701187e+01 7.079330833e+01 1.62 2.230479280e+01 4.458419113e+01 6.406197388e+01 1.64 1.950257974e+01 3.982416800e+01 5.788271611e+01 1.66 1.697537218e+01 3.549220689e+01 5.221891177e+01 1.68 1.469859912e+01 3.155503324e+01 4.703459223e+01 1.70 1.264960190e+01 2.798102368e+01 4.229482320e+01 1.72 1.080754475e+01 2.474033248e+01 3.796599696e+01 1.74 9.153315935e+00 2.180495115e+01 3.401604937e+01 1.76 7.669333562e+00 1.914866386e+01 3.041458981e+01 1.78 6.339033926e+00 1.674688404e+01 2.713282137e+01 1.80 5.147099041e+00 1.457674810e+01 2.414373661e+01 1.82 4.079647391e+00 1.261717469e+01 2.142225665e+01 1.84 3.124125529e+00 1.084879734e+01 1.894520021e+01 1.86 2.269202697e+00 9.253885095e+00 1.669123429e+01 1.88 1.504717625e+00 7.816259147e+00 1.464099424e+01 1.90 8.215794075e-01 6.521200858e+00 1.277698573e+01 1.92 2.116088964e-01 5.355351828e+00 1.108321752e+01 1.94 -3.325459086e-01 4.306617495e+00 9.545099568e+00 1.96 -8.174846933e-01 3.364054267e+00 8.149328114e+00 1.98 -1.249124544e+00 2.517757199e+00 6.883765915e+00 2.00 -1.632766552e+00 1.758769658e+00 5.737350422e+00 2.02 -1.973169289e+00 1.078965184e+00 4.699955710e+00 2.04 -2.274426431e+00 4.709452484e-01 3.762274164e+00 2.06 -2.539853000e+00 -7.202611302e-02 2.915749801e+00 2.08 -2.772457340e+00 -5.560799918e-01 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-3.674019038e+00 -3.430744795e+00 2.46 -3.690404800e+00 -3.690138100e+00 -3.506345322e+00 2.48 -3.648387990e+00 -3.699209242e+00 -3.570859441e+00 2.50 -3.603003103e+00 -3.701879454e+00 -3.625203841e+00 2.52 -3.554631833e+00 -3.698640282e+00 -3.670067457e+00 2.54 -3.503627969e+00 -3.689951266e+00 -3.706096283e+00 2.56 -3.450320467e+00 -3.676245438e+00 -3.733901290e+00 2.58 -3.395014912e+00 -3.657930664e+00 -3.754060128e+00 2.60 -3.337994893e+00 -3.635390920e+00 -3.767118745e+00 2.62 -3.279523310e+00 -3.608987509e+00 -3.773592939e+00 2.64 -3.219843611e+00 -3.579060223e+00 -3.773969834e+00 2.66 -3.159180957e+00 -3.545928448e+00 -3.768709294e+00 2.68 -3.097743332e+00 -3.509892215e+00 -3.758245264e+00 2.70 -3.035722584e+00 -3.471233210e+00 -3.742987060e+00 2.72 -2.973295419e+00 -3.430215722e+00 -3.723320590e+00 2.74 -2.910624330e+00 -3.387087559e+00 -3.699609521e+00 2.76 -2.847858483e+00 -3.342080912e+00 -3.672196401e+00 2.78 -2.785134550e+00 -3.295413182e+00 -3.641403715e+00 2.80 -2.722577501e+00 -3.247287764e+00 -3.607534900e+00 2.82 -2.660301342e+00 -3.197894796e+00 -3.570875312e+00 2.84 -2.598409824e+00 -3.147411869e+00 -3.531693149e+00 2.86 -2.536997102e+00 -3.096004708e+00 -3.490240325e+00 2.88 -2.476148366e+00 -3.043827811e+00 -3.446753308e+00 2.90 -2.415940425e+00 -2.991025063e+00 -3.401453920e+00 2.92 -2.356442271e+00 -2.937730323e+00 -3.354550092e+00 2.94 -2.297715599e+00 -2.884067972e+00 -3.306236593e+00 2.96 -2.239815305e+00 -2.830153443e+00 -3.256695713e+00 2.98 -2.182789952e+00 -2.776093723e+00 -3.206097926e+00 3.00 -2.126682209e+00 -2.721987822e+00 -3.154602510e+00 3.02 -2.071529266e+00 -2.667927235e+00 -3.102358145e+00 3.04 -2.017363222e+00 -2.613996364e+00 -3.049503478e+00 3.06 -1.964211452e+00 -2.560272927e+00 -2.996167663e+00 3.08 -1.912096956e+00 -2.506828347e+00 -2.942470875e+00 3.10 -1.861038675e+00 -2.453728121e+00 -2.888524798e+00 3.12 -1.811051806e+00 -2.401032164e+00 -2.834433086e+00 3.14 -1.762148078e+00 -2.348795145e+00 -2.780291811e+00 3.16 -1.714336030e+00 -2.297066799e+00 -2.726189879e+00 3.18 -1.667621259e+00 -2.245892225e+00 -2.672209430e+00 3.20 -1.622006659e+00 -2.195312169e+00 -2.618426221e+00 3.22 -1.577492641e+00 -2.145363293e+00 -2.564909983e+00 3.24 -1.534077342e+00 -2.096078426e+00 -2.511724767e+00 3.26 -1.491756824e+00 -2.047486807e+00 -2.458929268e+00 3.28 -1.450525250e+00 -1.999614314e+00 -2.406577136e+00 3.30 -1.410375063e+00 -1.952483675e+00 -2.354717272e+00 3.32 -1.371297139e+00 -1.906114679e+00 -2.303394104e+00 3.34 -1.333280941e+00 -1.860524363e+00 -2.252647854e+00 3.36 -1.296314657e+00 -1.815727199e+00 -2.202514787e+00 3.38 -1.260385331e+00 -1.771735269e+00 -2.153026495e+00 3.40 -1.225478986e+00 -1.728558420e+00 -2.104206700e+00 3.42 -1.191580735e+00 -1.686204430e+00 -2.056073488e+00 3.44 -1.158674886e+00 -1.644679145e+00 -2.008644767e+00 3.46 -1.126745045e+00 -1.603986623e+00 -1.961943372e+00 3.48 -1.095774203e+00 -1.564129260e+00 -1.916000793e+00 3.50 -1.065744824e+00 -1.525107917e+00 -1.870857958e+00 3.52 -1.036638919e+00 -1.486922035e+00 -1.826560369e+00 3.54 -1.008438126e+00 -1.449569740e+00 -1.783137047e+00 3.56 -9.811237705e-01 -1.413047955e+00 -1.740538484e+00 3.58 -9.546769344e-01 -1.377352488e+00 -1.698747156e+00 3.60 -9.290785088e-01 -1.342478130e+00 -1.657767549e+00 3.62 -9.043092496e-01 -1.308418740e+00 -1.617602484e+00 3.64 -8.803498261e-01 -1.275167322e+00 -1.578253238e+00 3.66 -8.571808661e-01 -1.242716107e+00 -1.539719656e+00 3.68 -8.347829970e-01 -1.211056621e+00 -1.502000254e+00 3.70 -8.131368840e-01 -1.180179753e+00 -1.465092319e+00 3.72 -7.922232642e-01 -1.150075821e+00 -1.428992005e+00 3.74 -7.720229790e-01 -1.120734625e+00 -1.393694420e+00 3.76 -7.525170016e-01 -1.092145510e+00 -1.359193713e+00 3.78 -7.336864642e-01 -1.064297412e+00 -1.325483147e+00 3.80 -7.155126805e-01 -1.037178910e+00 -1.292555178e+00 3.82 -6.979771677e-01 -1.010778271e+00 -1.260401526e+00 3.84 -6.810616648e-01 -9.850834928e-01 -1.229013236e+00 3.86 -6.647481499e-01 -9.600823414e-01 -1.198380744e+00 3.88 -6.490189939e-01 -9.357623914e-01 -1.168493932e+00 3.90 -6.338872078e-01 -9.121110590e-01 -1.139342188e+00 3.92 -6.195303137e-01 -8.891156341e-01 -1.110914451e+00 3.94 -6.063554924e-01 -8.667633104e-01 -1.083199264e+00 3.96 -5.949820886e-01 -8.450412133e-01 -1.056184816e+00 3.98 -5.861707393e-01 -8.239364255e-01 -1.029858987e+00 4.00 -5.806667614e-01 -8.034360111e-01 -1.004209384e+00 4.02 -5.788640034e-01 -7.835270374e-01 -9.792233819e-01 4.04 -5.798520081e-01 -7.641965955e-01 -9.548881539e-01 4.06 -5.780784616e-01 -7.454318192e-01 -9.311907073e-01 4.08 -5.639358018e-01 -7.272199019e-01 -9.081179109e-01 4.10 -5.507865555e-01 -7.095481130e-01 -8.856565240e-01 4.12 -5.379460453e-01 -6.924043231e-01 -8.637932215e-01 4.14 -5.252426486e-01 -6.758000892e-01 -8.425146182e-01 4.16 -5.126570591e-01 -6.598266481e-01 -8.218072907e-01 4.18 -5.001692216e-01 -6.446688503e-01 -8.016577979e-01 4.20 -4.877582002e-01 -6.305954660e-01 -7.820526995e-01 4.22 -4.754020231e-01 -6.179284388e-01 -7.629785737e-01 4.24 -4.630774970e-01 -6.069752471e-01 -7.444220323e-01 4.26 -4.507694910e-01 -5.979041693e-01 -7.263697357e-01 4.28 -4.386346494e-01 -5.905384446e-01 -7.088084054e-01 4.30 -4.272626973e-01 -5.840410853e-01 -6.917248362e-01 4.32 -4.178396081e-01 -5.764556980e-01 -6.751059066e-01 4.34 -4.124949042e-01 -5.651355907e-01 -6.589385882e-01 4.36 -4.151121910e-01 -5.533118313e-01 -6.432099543e-01 4.38 -4.323495960e-01 -5.418415678e-01 -6.279071870e-01 4.40 -4.718228010e-01 -5.307156627e-01 -6.130175836e-01 4.42 -5.325323448e-01 -5.199251256e-01 -5.985285618e-01 4.44 -5.963587100e-01 -5.094611151e-01 -5.844276647e-01 4.46 -6.375139707e-01 -4.993149417e-01 -5.707025638e-01 4.48 -6.430179262e-01 -4.894780692e-01 -5.573410621e-01 4.50 -6.416500072e-01 -4.799421164e-01 -5.443310958e-01 4.52 -6.402914205e-01 -4.706988579e-01 -5.316607356e-01 4.54 -6.389411732e-01 -4.617402254e-01 -5.193181867e-01 4.56 -6.375983105e-01 -4.530583079e-01 -5.072917889e-01 4.58 -6.362619151e-01 -4.446453520e-01 -4.955700147e-01 4.60 -6.349311061e-01 -4.364937619e-01 -4.841414679e-01 4.62 -6.336050384e-01 -4.285960994e-01 -4.729948805e-01 4.64 -6.322829017e-01 -4.209450832e-01 -4.621191095e-01 4.66 -6.309639201e-01 -4.135335882e-01 -4.515031321e-01 4.68 -6.296473506e-01 -4.063546449e-01 -4.411360412e-01 4.70 -6.283324831e-01 -3.994014384e-01 -4.310070391e-01 4.72 -6.270186390e-01 -3.926673071e-01 -4.211054309e-01 4.74 -6.257051705e-01 -3.861457415e-01 -4.114206166e-01 4.76 -6.243874209e-01 -3.798322069e-01 -4.019441361e-01 4.78 -6.229787976e-01 -3.737585157e-01 -3.927081139e-01 4.80 -6.211823172e-01 -3.680404169e-01 -3.838376361e-01 4.82 -6.184198966e-01 -3.628548486e-01 -3.755258969e-01 4.84 -6.136912545e-01 -3.583189915e-01 -3.679085653e-01 4.86 -6.052566597e-01 -3.541837408e-01 -3.607526857e-01 4.88 -5.900500253e-01 -3.492371009e-01 -3.528631038e-01 4.90 -5.627943793e-01 -3.403588928e-01 -3.411629380e-01 4.92 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