# 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 = FeS # 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 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 nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan 6.296281378e+02 nan nan nan nan 0.80 nan nan nan nan nan 5.753809256e+02 nan nan nan nan 0.82 nan nan nan nan nan 5.264490110e+02 nan nan 6.201819391e+02 nan 0.84 nan nan nan nan nan 4.822551758e+02 nan nan 5.721532645e+02 nan 0.86 nan nan nan nan nan 4.422878768e+02 nan nan 5.309577064e+02 nan 0.88 nan nan nan nan nan 4.060938319e+02 nan nan 4.944555704e+02 nan 0.90 nan 8.401999941e+02 nan nan nan 3.732718156e+02 nan nan 4.612320213e+02 6.744846475e+02 0.92 nan 7.951198580e+02 nan nan nan 3.434668161e+02 7.366601628e+02 nan 4.303801462e+02 6.210704820e+02 0.94 nan 7.571779122e+02 nan nan nan 3.163647057e+02 6.847493287e+02 nan 4.013422121e+02 5.716668328e+02 0.96 nan 7.228088023e+02 nan nan nan 2.916874592e+02 6.371856262e+02 nan 3.737947701e+02 5.260483974e+02 0.98 nan 6.898137605e+02 8.626830142e+02 nan nan 2.691888883e+02 5.940453897e+02 nan 3.475663001e+02 4.839988556e+02 1.00 nan 6.570020915e+02 8.104268860e+02 nan 7.826215419e+02 2.487909554e+02 5.543847609e+02 7.421026082e+02 3.226839882e+02 4.455153297e+02 1.02 7.353459064e+02 6.249338433e+02 7.670892930e+02 7.353429041e+02 7.353399018e+02 2.333742268e+02 5.205664975e+02 7.062467031e+02 3.014289404e+02 4.149977500e+02 1.04 7.015862478e+02 5.933359570e+02 7.317606874e+02 7.015832298e+02 7.015802118e+02 2.224794940e+02 4.918470093e+02 6.791419927e+02 2.835880127e+02 3.918057294e+02 1.06 6.760593209e+02 5.617023263e+02 7.010401669e+02 6.760562874e+02 6.760532538e+02 2.143353242e+02 4.663247676e+02 6.568478640e+02 2.679590379e+02 3.733049307e+02 1.08 6.550502856e+02 5.298697684e+02 6.726525298e+02 6.550472366e+02 6.550441876e+02 2.076971455e+02 4.427227235e+02 6.366951412e+02 2.537210859e+02 3.576310323e+02 1.10 6.360251501e+02 4.978898030e+02 6.451431939e+02 6.360220859e+02 6.360190216e+02 2.017156453e+02 4.202166867e+02 6.169559889e+02 2.403310403e+02 3.434971982e+02 1.12 6.173322704e+02 4.659382485e+02 6.176505024e+02 6.173291911e+02 6.173261117e+02 1.958369449e+02 3.983077077e+02 5.965910898e+02 2.274470900e+02 3.300485341e+02 1.14 5.979694036e+02 4.342524494e+02 5.897319990e+02 5.979663093e+02 5.979632150e+02 1.897245875e+02 3.767257548e+02 5.750547636e+02 2.148707003e+02 3.167487419e+02 1.16 5.774029928e+02 4.030888950e+02 5.612330462e+02 5.773998838e+02 5.773967748e+02 1.831990096e+02 3.553575190e+02 5.521459204e+02 2.025030075e+02 3.032921209e+02 1.18 5.554293971e+02 3.726955362e+02 5.321887185e+02 5.554262735e+02 5.554231499e+02 1.761913314e+02 3.341923413e+02 5.278953546e+02 1.903120670e+02 2.895361847e+02 1.20 5.320692791e+02 3.432942565e+02 5.027514533e+02 5.320661412e+02 5.320630032e+02 1.687079884e+02 3.132829518e+02 5.024813922e+02 1.783084366e+02 2.754508527e+02 1.22 5.074880368e+02 3.150716080e+02 4.731386506e+02 5.074848846e+02 5.074817325e+02 1.608040597e+02 2.927171912e+02 4.761680118e+02 1.665276429e+02 2.610798169e+02 1.24 4.819365562e+02 2.881749825e+02 4.435956778e+02 4.819333901e+02 4.819302240e+02 1.525634039e+02 2.725980443e+02 4.492602503e+02 1.550177063e+02 2.465116803e+02 1.26 4.557085774e+02 2.627125838e+02 4.143700629e+02 4.557053976e+02 4.557022177e+02 1.440843581e+02 2.530301836e+02 4.220729127e+02 1.438306449e+02 2.318591105e+02 1.28 4.291104390e+02 2.387559903e+02 3.856946016e+02 4.291072456e+02 4.291040522e+02 1.354695842e+02 2.341112398e+02 3.949093650e+02 1.330168455e+02 2.172439738e+02 1.30 4.024401837e+02 2.163433705e+02 3.577770439e+02 4.024369770e+02 4.024337703e+02 1.268190603e+02 2.159265861e+02 3.680478750e+02 1.226213645e+02 2.027870140e+02 1.32 3.759738790e+02 1.954836182e+02 3.307944968e+02 3.759706592e+02 3.759674395e+02 1.182256138e+02 1.985459730e+02 3.417335992e+02 1.126818142e+02 1.886010033e+02 1.34 3.499573768e+02 1.761605243e+02 3.048911966e+02 3.499541442e+02 3.499509117e+02 1.097720626e+02 1.820227944e+02 3.161747343e+02 1.032271328e+02 1.747867789e+02 1.36 3.246019898e+02 1.583375368e+02 2.801786110e+02 3.245987446e+02 3.245954995e+02 1.015296150e+02 1.663943784e+02 2.915415528e+02 9.427765328e+01 1.614307618e+02 1.38 3.000830287e+02 1.419625230e+02 2.567371037e+02 3.000797712e+02 3.000765138e+02 9.355739550e+01 1.516827807e+02 2.679677612e+02 8.584561102e+01 1.486037143e+02 1.40 2.765404173e+02 1.269716292e+02 2.346185618e+02 2.765371478e+02 2.765338784e+02 8.590265662e+01 1.378961113e+02 2.455526836e+02 7.793580295e+01 1.363608484e+02 1.42 2.540810945e+02 1.132927264e+02 2.138495084e+02 2.540778133e+02 2.540745321e+02 7.860158663e+01 1.250303474e+02 2.243642993e+02 7.054652662e+01 1.247428146e+02 1.44 2.327815984e+02 1.008483009e+02 1.944345877e+02 2.327783057e+02 2.327750131e+02 7.168018260e+01 1.130710780e+02 2.044427905e+02 6.367040430e+01 1.137766906e+02 1.46 2.126908397e+02 8.955760925e+01 1.763600516e+02 2.126875359e+02 2.126842321e+02 6.515518496e+01 1.019951478e+02 1.858041586e+02 5.729513844e+01 1.034771173e+02 1.48 1.938335800e+02 7.933861171e+01 1.595970229e+02 1.938302654e+02 1.938269507e+02 5.903524243e+01 9.177233213e+01 1.684439797e+02 5.140443760e+01 9.384786147e+01 1.50 1.762139474e+02 7.011007914e+01 1.441045369e+02 1.762106222e+02 1.762072971e+02 5.332208859e+01 8.236686015e+01 1.523409917e+02 4.597895413e+01 8.488342449e+01 1.52 1.598188270e+02 6.179289867e+01 1.298323013e+02 1.598154916e+02 1.598121563e+02 4.801167645e+01 7.373936532e+01 1.374604138e+02 4.099709524e+01 7.657061231e+01 1.54 1.446210161e+02 5.431135333e+01 1.167231543e+02 1.446176709e+02 1.446143257e+02 4.309524301e+01 6.584776393e+01 1.237569170e+02 3.643596914e+01 6.888979636e+01 1.56 1.305821368e+02 4.759375802e+01 1.047152055e+02 1.305787822e+02 1.305754275e+02 3.856028229e+01 5.864822949e+01 1.111772947e+02 3.227180295e+01 6.181629871e+01 1.58 1.176552839e+02 4.157240770e+01 9.374366857e+01 1.176519201e+02 1.176485563e+02 3.439141733e+01 5.209626539e+01 9.966261777e+01 2.848023398e+01 5.532194267e+01 1.60 1.057873208e+02 3.618385973e+01 8.374240366e+01 1.057839482e+02 1.057805757e+02 3.057116843e+01 4.614748836e+01 8.915005429e+01 2.503676056e+01 4.937612011e+01 1.62 9.492076497e+01 3.136908583e+01 7.464519013e+01 9.491738404e+01 9.491400310e+01 2.708058471e+01 4.075815259e+01 7.957501870e+01 2.191709522e+01 4.394664369e+01 1.64 8.499495227e+01 2.707342053e+01 6.638676087e+01 8.499156336e+01 8.498817444e+01 2.389963527e+01 3.588538867e+01 7.087241977e+01 1.909730449e+01 3.900025035e+01 1.66 7.594800819e+01 2.324643411e+01 5.890359125e+01 7.594461171e+01 7.594121522e+01 2.100786868e+01 3.148778357e+01 6.297793456e+01 1.655411302e+01 3.450351778e+01 1.68 6.771831023e+01 1.984196338e+01 5.213451799e+01 6.771490660e+01 6.771150296e+01 1.838490261e+01 2.752578976e+01 5.582896592e+01 1.426519884e+01 3.042353520e+01 1.70 6.024538782e+01 1.681812044e+01 4.602120146e+01 6.024197747e+01 6.023856711e+01 1.601072573e+01 2.396195006e+01 4.936528382e+01 1.220933398e+01 2.672830056e+01 1.72 5.347062171e+01 1.413666707e+01 4.050844381e+01 5.346720508e+01 5.346378845e+01 1.386593245e+01 2.076118195e+01 4.352949290e+01 1.036640937e+01 2.338702411e+01 1.74 4.733777172e+01 1.176277061e+01 3.554435907e+01 4.733434927e+01 4.733092682e+01 1.193190031e+01 1.789051932e+01 3.826735463e+01 8.717496754e+00 2.037035206e+01 1.76 4.179336054e+01 9.664764133e+00 3.108035600e+01 4.178993273e+01 4.178650493e+01 1.019091784e+01 1.531907243e+01 3.352799234e+01 7.244802608e+00 1.765055181e+01 1.78 3.678695983e+01 7.813562253e+00 2.707112191e+01 3.678352716e+01 3.678009449e+01 8.626270966e+00 1.301840387e+01 2.926403173e+01 5.931545508e+00 1.520185662e+01 1.80 3.227131812e+01 6.182724416e+00 2.347460640e+01 3.226788107e+01 3.226444403e+01 7.222294926e+00 1.096240524e+01 2.543158717e+01 4.762203300e+00 1.300031000e+01 1.82 2.820240622e+01 4.748414610e+00 2.025196016e+01 2.819896531e+01 2.819552440e+01 5.964397598e+00 9.127143168e+00 2.199037358e+01 3.722527072e+00 1.102359671e+01 1.84 2.453941920e+01 3.489153378e+00 1.736743804e+01 2.453597495e+01 2.453253070e+01 4.839060152e+00 7.490763520e+00 1.890379905e+01 2.799488044e+00 9.251039482e+00 1.86 2.124473630e+01 2.385615691e+00 1.478827493e+01 2.124128924e+01 2.123784218e+01 3.833823622e+00 6.033386920e+00 1.613837755e+01 1.981219760e+00 7.663577169e+00 1.88 1.828421229e+01 1.420489841e+00 1.248454149e+01 1.828076298e+01 1.827731367e+01 2.937385986e+00 4.737119319e+00 1.366365472e+01 1.257048283e+00 6.243908656e+00 1.90 1.562702614e+01 5.782983548e-01 1.042898693e+01 1.562357514e+01 1.562012414e+01 2.139551654e+00 3.585904747e+00 1.145204920e+01 6.174164143e-01 4.976415540e+00 1.92 1.324498583e+01 -1.548388182e-01 8.596873294e+00 1.324153372e+01 1.323808162e+01 1.430999739e+00 2.565193194e+00 9.478505927e+00 5.367608202e-02 3.846813058e+00 1.94 1.111236373e+01 -7.915781480e-01 6.965805636e+00 1.110891111e+01 1.110545849e+01 8.032291424e-01 1.661816461e+00 7.720313545e+00 -4.419828874e-01 2.842066323e+00 1.96 9.205755976e+00 -1.343502008e+00 5.515562452e+00 9.202303459e+00 9.198850943e+00 2.485116865e-01 8.638834848e-01 6.156854101e+00 -8.765946879e-01 1.950318716e+00 1.98 7.503933311e+00 -1.820900341e+00 4.227928135e+00 7.500481522e+00 7.497029732e+00 -2.401576153e-01 1.606796981e-01 4.769371776e+00 -1.256478600e+00 1.160816060e+00 2.00 5.987673452e+00 -2.232880544e+00 3.086520155e+00 5.984223033e+00 5.980772614e+00 -6.691164224e-01 -4.572927749e-01 3.540816971e+00 -1.587302025e+00 4.638216592e-01 2.02 4.639491114e+00 -2.587503785e+00 2.076554304e+00 4.636042725e+00 4.632594337e+00 -1.044125047e+00 -9.983527568e-01 2.455669880e+00 -1.874151349e+00 -1.495197564e-01 2.04 3.443407335e+00 -2.891718379e+00 1.184641818e+00 3.439961653e+00 3.436515971e+00 -1.370443327e+00 -1.470102926e+00 1.499784072e+00 -2.121440465e+00 -6.872983683e-01 2.06 2.384821937e+00 -3.151296114e+00 3.986603636e-01 2.381379655e+00 2.377937374e+00 -1.652873110e+00 -1.879571569e+00 6.602708712e-01 -2.333064640e+00 -1.156903965e+00 2.08 1.450401933e+00 -3.371351200e+00 -2.923597584e-01 1.446963763e+00 1.443525593e+00 -1.895795422e+00 -2.233159020e+00 -7.460737136e-02 -2.512580072e+00 -1.565082603e+00 2.10 6.279784407e-01 -3.556462120e+00 -8.983395991e-01 6.245451103e-01 6.211117798e-01 -2.103204797e+00 -2.536676964e+00 -7.157348655e-01 -2.663233808e+00 -1.917988953e+00 2.12 -9.354804177e-02 -3.710724227e+00 -1.428246252e+00 -9.697578577e-02 -1.004035298e-01 -2.278740808e+00 -2.795399103e+00 -1.273325862e+00 -2.787988645e+00 -2.221234407e+00 2.14 -7.242952105e-01 -3.837797450e+00 -1.890179354e+00 -7.277166030e-01 -7.311379955e-01 -2.425717221e+00 -3.014107700e+00 -1.756623482e+00 -2.889546175e+00 -2.479931567e+00 2.16 -1.273660557e+00 -3.940972080e+00 -2.291449968e+00 -1.277074814e+00 -1.280489071e+00 -2.547209146e+00 -3.197196552e+00 -2.174010434e+00 -2.970413253e+00 -2.698825682e+00 2.18 -1.750703119e+00 -4.023246307e+00 -2.638652611e+00 -1.754109439e+00 -1.757515758e+00 -2.646180239e+00 -3.348812554e+00 -2.533196436e+00 -3.032998446e+00 -2.882486135e+00 2.20 -2.163669473e+00 -4.087293790e+00 -2.937730813e+00 -2.167067032e+00 -2.170464591e+00 -2.725324648e+00 -3.472710699e+00 -2.841114882e+00 -3.079494472e+00 -3.035069985e+00 2.22 -2.519961168e+00 -4.135466459e+00 -3.194037077e+00 -2.523349124e+00 -2.526737081e+00 -2.787056101e+00 -3.572255036e+00 -3.103961620e+00 -3.111870943e+00 -3.160306208e+00 2.24 -2.826214161e+00 -4.169582951e+00 -3.412387399e+00 -2.829591653e+00 -2.832969144e+00 -2.833534329e+00 -3.650455856e+00 -3.327266459e+00 -3.131895051e+00 -3.261535897e+00 2.26 -3.088371395e+00 -4.191074525e+00 -3.597111123e+00 -3.091737539e+00 -3.095103683e+00 -2.866689190e+00 -3.710003613e+00 -3.515958204e+00 -3.141150487e+00 -3.341748988e+00 2.28 -3.311748736e+00 -4.201242346e+00 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