# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2005--Erhart-P-Albe-K--Si-C-I # implementation = 2005--Erhart-P--Si-C-I--LAMMPS--ipr1 # composition = C # 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 A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan 1.304792920e+03 nan nan 1.526128124e+03 nan 0.52 nan nan nan nan nan 1.129908700e+03 nan nan 1.319376744e+03 nan 0.54 nan 1.620535221e+03 nan nan nan 9.809260634e+02 1.654683520e+03 nan 1.144083460e+03 1.631870935e+03 0.56 nan 1.415240081e+03 nan nan nan 8.532579329e+02 1.446210594e+03 nan 9.944937966e+02 1.425806685e+03 0.58 nan 1.238214444e+03 1.714382343e+03 nan nan 7.438085271e+02 1.267008583e+03 nan 8.664120456e+02 1.250327540e+03 0.60 1.679914848e+03 1.086875827e+03 1.510285761e+03 1.680383988e+03 1.681271320e+03 6.501390305e+02 1.113439768e+03 1.562549869e+03 7.563281840e+02 1.099248111e+03 0.62 1.488519976e+03 9.562234498e+02 1.335987532e+03 1.487578422e+03 1.487810484e+03 5.700556638e+02 9.809048210e+02 1.382632924e+03 6.618809342e+02 9.677299391e+02 0.64 1.320857051e+03 8.428624821e+02 1.185711846e+03 1.319975501e+03 1.319485113e+03 5.013790888e+02 8.653517541e+02 1.225525007e+03 5.809093757e+02 8.526270376e+02 0.66 1.174011262e+03 7.442779205e+02 1.053488063e+03 1.173666839e+03 1.172761909e+03 4.416503503e+02 7.635024472e+02 1.088426897e+03 5.109698683e+02 7.524072090e+02 0.68 1.045723310e+03 6.578986143e+02 9.363862873e+02 1.045816447e+03 1.045088024e+03 3.885945023e+02 6.741046252e+02 9.690511019e+02 4.505996882e+02 6.650867877e+02 0.70 9.339560578e+02 5.820992459e+02 8.333058115e+02 9.340432326e+02 9.339105328e+02 3.416662950e+02 5.962868344e+02 8.641501982e+02 3.979353671e+02 5.893478976e+02 0.72 8.350463760e+02 5.149157365e+02 7.435746858e+02 8.349925441e+02 8.353987974e+02 3.010271167e+02 5.288199297e+02 7.705835133e+02 3.513174661e+02 5.239922465e+02 0.74 7.461591262e+02 4.554883884e+02 6.642518921e+02 7.464523764e+02 7.471861876e+02 2.660696830e+02 4.703587713e+02 6.871221987e+02 3.099993097e+02 4.671149092e+02 0.76 6.668183590e+02 4.036268323e+02 5.930147218e+02 6.675180074e+02 6.683134305e+02 2.358692074e+02 4.190545290e+02 6.131822703e+02 2.735429449e+02 4.172286715e+02 0.78 5.964878008e+02 3.588695371e+02 5.291204804e+02 5.973176922e+02 5.980043288e+02 2.093910539e+02 3.735659110e+02 5.483325801e+02 2.414068686e+02 3.723858053e+02 0.80 5.348054941e+02 3.202629278e+02 4.721232965e+02 5.353538293e+02 5.356458266e+02 1.857534455e+02 3.333125973e+02 4.917887653e+02 2.132056587e+02 3.318142432e+02 0.82 4.813670002e+02 2.859226688e+02 4.219021217e+02 4.810672826e+02 4.807167305e+02 1.647353470e+02 2.976577186e+02 4.418468829e+02 1.883660888e+02 2.955098331e+02 0.84 4.337214173e+02 2.546686948e+02 3.782912595e+02 4.328492334e+02 4.320544234e+02 1.461610460e+02 2.659951980e+02 3.970056629e+02 1.663160186e+02 2.631508886e+02 0.86 3.902734269e+02 2.262726789e+02 3.402454648e+02 3.893409862e+02 3.884396506e+02 1.300280138e+02 2.377034821e+02 3.564900559e+02 1.466195945e+02 2.339427052e+02 0.88 3.509540349e+02 2.007565321e+02 3.063595834e+02 3.502097840e+02 3.494655751e+02 1.157895468e+02 2.119494617e+02 3.200538355e+02 1.292331511e+02 2.080225840e+02 0.90 3.155373198e+02 1.781244467e+02 2.760159370e+02 3.151626441e+02 3.147879547e+02 1.031886680e+02 1.884715095e+02 2.874477304e+02 1.141046110e+02 1.849063580e+02 0.92 2.838265847e+02 1.583815134e+02 2.489011786e+02 2.838864907e+02 2.839463663e+02 9.214038530e+01 1.670574362e+02 2.583288434e+02 1.008987430e+02 1.642322372e+02 0.94 2.555930043e+02 1.412595733e+02 2.245861375e+02 2.559681781e+02 2.563433484e+02 8.249358481e+01 1.478159948e+02 2.322299433e+02 8.937845229e+01 1.460345768e+02 0.96 2.304451594e+02 1.261065189e+02 2.024773473e+02 2.310261286e+02 2.316071194e+02 7.390277694e+01 1.306551812e+02 2.089301037e+02 7.932799568e+01 1.303169372e+02 0.98 2.079294655e+02 1.125146795e+02 1.822207425e+02 2.085956480e+02 2.092618568e+02 6.612073186e+01 1.155724247e+02 1.880316666e+02 7.052243772e+01 1.166286803e+02 1.00 1.874745211e+02 1.002158551e+02 1.632828632e+02 1.880808448e+02 1.886871976e+02 5.885038512e+01 1.024662478e+02 1.692019791e+02 6.259852347e+01 1.042358709e+02 1.02 1.690058387e+02 8.889197779e+01 1.457763076e+02 1.694387782e+02 1.698717465e+02 5.212217474e+01 9.106603861e+01 1.523548671e+02 5.543364689e+01 9.308514758e+01 1.04 1.524460908e+02 7.849894386e+01 1.297745879e+02 1.526269829e+02 1.528078983e+02 4.595631020e+01 8.117528986e+01 1.373263460e+02 4.897410958e+01 8.313283261e+01 1.06 1.377039235e+02 6.893977495e+01 1.153148404e+02 1.375889749e+02 1.374740381e+02 4.035627829e+01 7.230488512e+01 1.237519121e+02 4.312397081e+01 7.433022536e+01 1.08 1.245185139e+02 6.022749372e+01 1.024841504e+02 1.241283208e+02 1.237381248e+02 3.534443989e+01 6.438066639e+01 1.111499750e+02 3.786802414e+01 6.655163907e+01 1.10 1.121100075e+02 5.221669600e+01 9.127493756e+01 1.116050463e+02 1.111000812e+02 3.099509785e+01 5.735875703e+01 9.934683366e+01 3.320062268e+01 5.940114248e+01 1.12 1.004315685e+02 4.491992860e+01 8.178384835e+01 9.998679282e+01 9.954202757e+01 2.740411163e+01 5.117305801e+01 8.837151020e+01 2.910145420e+01 5.279610975e+01 1.14 8.954424731e+01 3.855543687e+01 7.367065058e+01 8.926905335e+01 8.899388310e+01 2.440519865e+01 4.562326801e+01 7.823833613e+01 2.547843721e+01 4.673435272e+01 1.16 7.945819110e+01 3.331524531e+01 6.606415720e+01 7.934395493e+01 7.922974426e+01 2.151851925e+01 4.053585840e+01 6.895820745e+01 2.219422809e+01 4.121074073e+01 1.18 7.016775713e+01 2.879706204e+01 5.890398631e+01 7.020650816e+01 7.024527802e+01 1.871907135e+01 3.588117043e+01 6.061998361e+01 1.921138136e+01 3.622578795e+01 1.20 6.173117086e+01 2.497360716e+01 5.220497791e+01 6.190953290e+01 6.208790885e+01 1.600381104e+01 3.164168299e+01 5.342910177e+01 1.654211044e+01 3.179261143e+01 1.22 5.436156180e+01 2.164211100e+01 4.596724453e+01 5.462517072e+01 5.488879474e+01 1.330262715e+01 2.780076375e+01 4.738441009e+01 1.413359172e+01 2.793189791e+01 1.24 4.836998202e+01 1.873914290e+01 4.019039502e+01 4.860083494e+01 4.883169992e+01 1.044444685e+01 2.434384814e+01 4.239006166e+01 1.195707218e+01 2.464857785e+01 1.26 4.343302397e+01 1.619496521e+01 3.490022529e+01 4.356238345e+01 4.369174833e+01 7.104924337e+00 2.125892094e+01 3.787071811e+01 9.951663533e+00 2.181020352e+01 1.28 3.894482677e+01 1.391727878e+01 3.017760949e+01 3.899900411e+01 3.905318316e+01 2.805675984e+00 1.849108454e+01 3.372548742e+01 8.082172730e+00 1.925390928e+01 1.30 3.486439066e+01 1.188016189e+01 2.615475162e+01 3.487514653e+01 3.488590264e+01 -2.363400778e+00 1.594903267e+01 2.993257288e+01 6.363606826e+00 1.695237241e+01 1.32 3.113232435e+01 1.006033370e+01 2.292971695e+01 3.113212784e+01 3.113193133e+01 -4.969966429e+00 1.363694685e+01 2.645675267e+01 4.824751076e+00 1.485015518e+01 1.34 2.763019476e+01 8.436693020e+00 2.017280487e+01 2.763006371e+01 2.762993267e+01 -5.465576807e+00 1.149441998e+01 2.322146050e+01 3.394409169e+00 1.281923388e+01 1.36 2.434755086e+01 6.990116793e+00 1.767991043e+01 2.434751216e+01 2.434747347e+01 -5.887510983e+00 9.504293847e+00 2.021869357e+01 1.975257220e+00 1.087382165e+01 1.38 2.128268843e+01 5.703277106e+00 1.542755235e+01 2.128274946e+01 2.128281050e+01 -6.242967409e+00 7.661850042e+00 1.744842033e+01 5.710112565e-01 9.026226547e+00 1.40 1.843208127e+01 4.560475087e+00 1.339427970e+01 1.843223043e+01 1.843237958e+01 -6.538518015e+00 5.970207045e+00 1.491308968e+01 -7.485795251e-01 7.266267463e+00 1.42 1.579406355e+01 3.547490084e+00 1.156049807e+01 1.579427483e+01 1.579448611e+01 -6.780160355e+00 4.453096265e+00 1.261991081e+01 -1.809793372e+00 5.559574639e+00 1.44 1.337369190e+01 2.651442751e+00 9.908310730e+00 1.337393280e+01 1.337417369e+01 -6.973365483e+00 3.161361717e+00 1.057783600e+01 -2.393986754e+00 3.852626844e+00 1.46 1.118679100e+01 1.860670741e+00 8.421373166e+00 1.118703193e+01 1.118727285e+01 -7.123121931e+00 2.156738869e+00 8.758113026e+00 -2.694179987e+00 2.097710849e+00 1.48 9.259591807e+00 1.164615848e+00 7.084760197e+00 9.259814300e+00 9.260036793e+00 -7.233976083e+00 1.437416952e+00 7.158795984e+00 -2.948706026e+00 3.260702285e-01 1.50 7.620222079e+00 5.537215549e-01 5.884844339e+00 7.620422531e+00 7.620622984e+00 -7.310069252e+00 8.029667737e-01 5.788377481e+00 -3.162282257e+00 -1.221401564e+00 1.52 6.282473732e+00 1.481593502e-02 4.809184592e+00 6.282660540e+00 6.282847348e+00 -7.355171712e+00 2.052168017e-01 4.645989680e+00 -3.347415913e+00 -2.089862327e+00 1.54 5.155957386e+00 -4.836043683e-01 3.846424701e+00 5.156137116e+00 5.156316846e+00 -7.372713954e+00 -3.575483300e-01 3.669759248e+00 -3.519971475e+00 -2.455034221e+00 1.56 4.143459831e+00 -9.392373129e-01 2.986200111e+00 4.143632752e+00 4.143805674e+00 -7.365815361e+00 -8.913703957e-01 2.796396573e+00 -3.676353113e+00 -2.770623159e+00 1.58 3.234920226e+00 -1.347342875e+00 2.219052862e+00 3.235086597e+00 3.235252968e+00 -7.337310544e+00 -1.404748929e+00 2.016589975e+00 -3.813944536e+00 -3.041455670e+00 1.60 2.421133915e+00 -1.707944581e+00 1.536353740e+00 2.421293984e+00 2.421454052e+00 -7.289773497e+00 -1.905794079e+00 1.321832820e+00 -3.931604366e+00 -3.271860477e+00 1.62 1.693667726e+00 -2.026084393e+00 9.140533614e-01 1.693821731e+00 1.693975735e+00 -7.225539778e+00 -2.398181570e+00 7.043473509e-01 -4.029274755e+00 -3.465790928e+00 1.64 1.044796801e+00 -2.311273864e+00 3.293362920e-01 1.044944972e+00 1.045093143e+00 -7.146726851e+00 -2.876004495e+00 1.570237712e-01 -4.107289266e+00 -3.626856186e+00 1.66 4.674465529e-01 -2.575423382e+00 -2.131175987e-01 4.675891108e-01 4.677316687e-01 -7.055252755e+00 -3.318720389e+00 -3.266356241e-01 -4.165513831e+00 -3.758349871e+00 1.68 -4.486068533e-02 -2.820650871e+00 -7.118826754e-01 -4.472352783e-02 -4.458637033e-02 -6.952853229e+00 -3.689668575e+00 -7.525677072e-01 -4.202619133e+00 -3.863276374e+00 1.70 -4.980546742e-01 -3.026871112e+00 -1.168757074e+00 -4.979227125e-01 -4.977907508e-01 -6.841097418e+00 -3.943775731e+00 -1.126195532e+00 -4.215932676e+00 -3.944375016e+00 1.72 -8.975623113e-01 -3.161204919e+00 -1.587888267e+00 -8.974353485e-01 -8.973083858e-01 -6.721402283e+00 -4.047058563e+00 -1.452471460e+00 -4.202234438e+00 -4.004142229e+00 1.74 -1.248349017e+00 -3.184513652e+00 -1.974180262e+00 -1.248226863e+00 -1.248104710e+00 -6.595045806e+00 -4.063087615e+00 -1.735916715e+00 -4.159360918e+00 -4.044851927e+00 1.76 -1.554956758e+00 -3.078949223e+00 -2.330925552e+00 -1.554839232e+00 -1.554721706e+00 -6.463179108e+00 -4.065029645e+00 -1.980657658e+00 -4.091965946e+00 -4.068574209e+00 1.78 -1.821538985e+00 -2.922182236e+00 -2.656902718e+00 -1.821425911e+00 -1.821312837e+00 -6.326837549e+00 -4.054592949e+00 -2.190459061e+00 -4.018326423e+00 -4.077192525e+00 1.80 -2.051892724e+00 -2.757494610e+00 -2.943842937e+00 -2.051783934e+00 -2.051675144e+00 -6.186950908e+00 -4.032264815e+00 -2.369448349e+00 -3.940944036e+00 -4.072419433e+00 1.82 -2.249488066e+00 -2.599218796e+00 -3.176113113e+00 -2.249383397e+00 -2.249278728e+00 -6.044352707e+00 -3.999704304e+00 -2.531273041e+00 -3.860484994e+00 -4.055811068e+00 1.84 -2.417495245e+00 -2.459593503e+00 -3.334827453e+00 -2.417394541e+00 -2.417293837e+00 -5.899788762e+00 -3.959470666e+00 -2.673107059e+00 -3.777548169e+00 -4.028780416e+00 1.86 -2.561498502e+00 -2.340438386e+00 -3.405462010e+00 -2.561401773e+00 -2.561305044e+00 -5.742314942e+00 -3.909777468e+00 -2.787572902e+00 -3.686167840e+00 -3.988789614e+00 1.88 -2.693391803e+00 -2.210138389e+00 -3.406407355e+00 -2.693299970e+00 -2.693208137e+00 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