# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Jana-R-Caro-M-A--Fe # implementation = 2023--Jana-R--Fe--LAMMPS--ipr1 # composition = 26 # 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 2023-10-24 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 8.668306016e+02 nan nan nan nan 0.80 nan nan nan nan nan 7.501004421e+02 nan nan nan nan 0.82 nan nan nan nan nan 6.506738333e+02 nan nan 7.497495738e+02 nan 0.84 nan nan nan nan nan 5.647033170e+02 nan nan 6.522886883e+02 nan 0.86 nan nan nan nan nan 4.893899551e+02 nan nan 5.713473737e+02 nan 0.88 nan nan nan nan nan 4.256035382e+02 nan nan 5.025991103e+02 nan 0.90 nan 7.163855903e+02 nan nan nan 3.695632163e+02 nan nan 4.427382661e+02 7.490987991e+02 0.92 nan 6.266788311e+02 nan nan nan 3.176400766e+02 6.554309476e+02 nan 3.911286472e+02 6.549261455e+02 0.94 nan 5.498778981e+02 nan nan nan 2.711913349e+02 5.746365364e+02 nan 3.469140138e+02 5.748028151e+02 0.96 nan 4.862272310e+02 nan nan nan 2.311433509e+02 5.067912045e+02 nan 3.067414047e+02 5.070100557e+02 0.98 nan 4.335253173e+02 7.143672306e+02 nan nan 1.970421730e+02 4.506330376e+02 nan 2.699551479e+02 4.495365852e+02 1.00 nan 3.867263159e+02 6.342322932e+02 nan 7.657056638e+02 1.689213921e+02 4.030786076e+02 6.792492855e+02 2.363465396e+02 4.023041920e+02 1.02 6.817566267e+02 3.435558258e+02 5.663852055e+02 6.786061894e+02 6.804854338e+02 1.464959479e+02 3.624106521e+02 5.984245225e+02 2.057373100e+02 3.618483931e+02 1.04 6.012196739e+02 3.048509967e+02 5.081609155e+02 6.006445053e+02 6.042058744e+02 1.290866085e+02 3.269697961e+02 5.265108509e+02 1.777094673e+02 3.253932675e+02 1.06 5.283479461e+02 2.721540410e+02 4.574922107e+02 5.310401538e+02 5.352041152e+02 1.148853752e+02 2.945675092e+02 4.659931956e+02 1.526439579e+02 2.921149092e+02 1.08 4.669078476e+02 2.452499925e+02 4.109664093e+02 4.712471587e+02 4.747726126e+02 1.023482713e+02 2.638977259e+02 4.171360246e+02 1.316629300e+02 2.614778087e+02 1.10 4.185512005e+02 2.229874858e+02 3.672250653e+02 4.224043194e+02 4.244220333e+02 9.090550501e+01 2.352344872e+02 3.783888292e+02 1.147129592e+02 2.321346886e+02 1.12 3.805139752e+02 2.030904042e+02 3.281029017e+02 3.826634013e+02 3.829725830e+02 8.064747511e+01 2.093469329e+02 3.459001724e+02 1.007709182e+02 2.038527144e+02 1.14 3.480277961e+02 1.840440812e+02 2.945769272e+02 3.484186374e+02 3.478169875e+02 7.161026750e+01 1.866980435e+02 3.160267903e+02 8.880098134e+01 1.768353889e+02 1.16 3.177198774e+02 1.658442360e+02 2.663975413e+02 3.171973380e+02 3.165395116e+02 6.385721850e+01 1.664360641e+02 2.875836616e+02 7.836729761e+01 1.529862237e+02 1.18 2.902073611e+02 1.488543473e+02 2.422753632e+02 2.891744841e+02 2.884231337e+02 5.726541883e+01 1.478774847e+02 2.614012802e+02 6.948750314e+01 1.338313052e+02 1.20 2.653541626e+02 1.330728838e+02 2.208784421e+02 2.639680518e+02 2.628673318e+02 5.135201333e+01 1.309448766e+02 2.377486048e+02 6.210422925e+01 1.187077876e+02 1.22 2.424243097e+02 1.186018487e+02 2.013258350e+02 2.408899795e+02 2.396139002e+02 4.579667110e+01 1.150685841e+02 2.160897028e+02 5.594088244e+01 1.061170545e+02 1.24 2.209896944e+02 1.057405931e+02 1.841404274e+02 2.196657400e+02 2.185940069e+02 4.090677033e+01 1.005773979e+02 1.955813330e+02 5.049326941e+01 9.472219795e+01 1.26 2.007738338e+02 9.457400824e+01 1.695672470e+02 2.000066402e+02 1.995115091e+02 3.697662090e+01 8.788310454e+01 1.765654350e+02 4.557082318e+01 8.419807985e+01 1.28 1.816137649e+02 8.481068154e+01 1.567607126e+02 1.814979626e+02 1.817268392e+02 3.377249114e+01 7.702864702e+01 1.593568429e+02 4.120924416e+01 7.498354200e+01 1.30 1.638878658e+02 7.623108434e+01 1.453726565e+02 1.644198923e+02 1.653039764e+02 3.111041236e+01 6.776563274e+01 1.438571573e+02 3.733541243e+01 6.728991667e+01 1.32 1.479516522e+02 6.856952397e+01 1.347105281e+02 1.490379083e+02 1.504141812e+02 2.878267537e+01 5.976860984e+01 1.299579486e+02 3.382441305e+01 6.082169553e+01 1.34 1.338666790e+02 6.153211517e+01 1.236332557e+02 1.351519262e+02 1.366842372e+02 2.648230359e+01 5.308898513e+01 1.176090348e+02 3.056001335e+01 5.512437166e+01 1.36 1.212244431e+02 5.473461750e+01 1.121870829e+02 1.224851576e+02 1.239757404e+02 2.404085814e+01 4.765904354e+01 1.066848033e+02 2.752881341e+01 4.984578097e+01 1.38 1.097514264e+02 4.823402816e+01 1.006026318e+02 1.109057074e+02 1.122279609e+02 2.147917044e+01 4.319729000e+01 9.706326680e+01 2.474855398e+01 4.505648104e+01 1.40 9.980913469e+01 4.226900753e+01 8.914653232e+01 1.006559398e+02 1.016079709e+02 1.888256180e+01 3.954604933e+01 8.866902567e+01 2.217866508e+01 4.084774127e+01 1.42 9.127018083e+01 3.689050873e+01 7.801999699e+01 9.163826193e+01 9.205263459e+01 1.629283898e+01 3.647542239e+01 8.124191896e+01 1.980031326e+01 3.723427529e+01 1.44 8.405768319e+01 3.218108918e+01 6.744109371e+01 8.385616256e+01 8.364805196e+01 1.373341573e+01 3.373848025e+01 7.467857659e+01 1.758518109e+01 3.429291466e+01 1.46 7.775661355e+01 2.805509322e+01 5.780286823e+01 7.699064049e+01 7.619612708e+01 1.127958253e+01 3.126447296e+01 6.833973758e+01 1.547097329e+01 3.187002535e+01 1.48 7.163450520e+01 2.433205004e+01 4.963137915e+01 7.047792906e+01 6.929844334e+01 9.047522068e+00 2.897639217e+01 6.206252712e+01 1.342107314e+01 2.972248096e+01 1.50 6.565257754e+01 2.096994769e+01 4.314342538e+01 6.434013938e+01 6.301577036e+01 7.106454633e+00 2.676407649e+01 5.584600521e+01 1.143887438e+01 2.772557755e+01 1.52 5.969292603e+01 1.800339842e+01 3.815251431e+01 5.844519056e+01 5.718959187e+01 5.489556974e+00 2.454165488e+01 4.969788245e+01 9.548206917e+00 2.581799378e+01 1.54 5.369128095e+01 1.549828677e+01 3.425444730e+01 5.265268717e+01 5.160719669e+01 4.175637953e+00 2.222544748e+01 4.367406133e+01 7.778597247e+00 2.388861275e+01 1.56 4.766082155e+01 1.344205737e+01 3.086325832e+01 4.688988359e+01 4.611048882e+01 3.064034039e+00 1.976199326e+01 3.792744322e+01 6.125829014e+00 2.178650785e+01 1.58 4.166340794e+01 1.175237348e+01 2.773134986e+01 4.117436722e+01 4.067293851e+01 2.091694559e+00 1.724657320e+01 3.266935239e+01 4.587525844e+00 1.946934673e+01 1.60 3.589454555e+01 1.026986603e+01 2.497068518e+01 3.566381747e+01 3.541530981e+01 1.141401927e+00 1.478129799e+01 2.809446729e+01 3.192298902e+00 1.701549949e+01 1.62 3.065264404e+01 8.825456468e+00 2.267077005e+01 3.065070725e+01 3.062304014e+01 2.445917071e-01 1.245277777e+01 2.431414844e+01 1.946918691e+00 1.452224160e+01 1.64 2.622013906e+01 7.420293460e+00 2.079951788e+01 2.640302275e+01 2.655625875e+01 -5.751408067e-01 1.031580213e+01 2.132064379e+01 8.420597989e-01 1.208936975e+01 1.66 2.272688705e+01 6.048857523e+00 1.916835937e+01 2.303480397e+01 2.331481581e+01 -1.314422960e+00 8.358901908e+00 1.895830383e+01 -1.164872051e-01 9.804324940e+00 1.68 2.010070461e+01 4.682449169e+00 1.747156316e+01 2.046747524e+01 2.081091945e+01 -1.976677018e+00 6.558960281e+00 1.702281899e+01 -9.644183753e-01 7.733585847e+00 1.70 1.809924301e+01 3.360883585e+00 1.554864578e+01 1.846452125e+01 1.881062465e+01 -2.584502772e+00 4.896539265e+00 1.536008270e+01 -1.755827616e+00 5.894171886e+00 1.72 1.640840863e+01 2.076033484e+00 1.348005566e+01 1.672067050e+01 1.702013139e+01 -3.164570769e+00 3.364152664e+00 1.379484487e+01 -2.495516736e+00 4.262175792e+00 1.74 1.475660148e+01 8.205804200e-01 1.141575596e+01 1.498238179e+01 1.520283364e+01 -3.716638454e+00 1.965843023e+00 1.235051812e+01 -3.162870226e+00 2.800863090e+00 1.76 1.321137480e+01 -3.894740610e-01 9.531844500e+00 1.333227797e+01 1.345288969e+01 -4.212575406e+00 7.416105271e-01 1.103771773e+01 -3.732654586e+00 1.461335865e+00 1.78 1.180766777e+01 -1.532058514e+00 7.880400281e+00 1.182717944e+01 1.184893532e+01 -4.625905854e+00 -2.811258362e-01 9.775939705e+00 -4.194818960e+00 2.404573857e-01 1.80 1.051001380e+01 -2.581307119e+00 6.422537950e+00 1.045250339e+01 1.039789528e+01 -4.959369672e+00 -1.111428804e+00 8.483023147e+00 -4.561675556e+00 -8.608273754e-01 1.82 9.271288949e+00 -3.469550493e+00 5.089574365e+00 9.161938411e+00 9.056684277e+00 -5.234725055e+00 -1.793457757e+00 7.128810371e+00 -4.859767492e+00 -1.817729606e+00 1.84 8.009208526e+00 -4.192285086e+00 3.796718183e+00 7.873028055e+00 7.745624701e+00 -5.485909110e+00 -2.385753499e+00 5.733252950e+00 -5.121713145e+00 -2.613002769e+00 1.86 6.690585585e+00 -4.775079837e+00 2.540213699e+00 6.555466934e+00 6.434116114e+00 -5.721012580e+00 -2.930873080e+00 4.336753582e+00 -5.373398934e+00 -3.245257341e+00 1.88 5.349116526e+00 -5.259322783e+00 1.347405721e+00 5.236108353e+00 5.137701480e+00 -5.935660124e+00 -3.456268237e+00 2.980622387e+00 -5.621443777e+00 -3.734379155e+00 1.90 4.038473543e+00 -5.690791433e+00 2.209718168e-01 3.951590413e+00 3.876818850e+00 -6.133209818e+00 -3.968888104e+00 1.684743427e+00 -5.858351571e+00 -4.120295545e+00 1.92 2.777385619e+00 -6.076678975e+00 -8.312319871e-01 2.712979723e+00 2.655599573e+00 -6.313317544e+00 -4.452215254e+00 4.456423786e-01 -6.079656073e+00 -4.445506803e+00 1.94 1.560547634e+00 -6.405234291e+00 -1.790308471e+00 1.514750735e+00 1.467865888e+00 -6.473305365e+00 -4.897305582e+00 -7.472409183e-01 -6.280571439e+00 -4.746022016e+00 1.96 3.802518231e-01 -6.671880257e+00 -2.638308572e+00 3.501248678e-01 3.093305621e-01 -6.613745259e+00 -5.298442292e+00 -1.861796273e+00 -6.460192699e+00 -5.046542263e+00 1.98 -7.704488350e-01 -6.887442859e+00 -3.375337810e+00 -7.870057387e-01 -8.233638395e-01 -6.738494872e+00 -5.655389721e+00 -2.862375065e+00 -6.624144984e+00 -5.361705615e+00 2.00 -1.896432493e+00 -7.082933269e+00 -4.005344380e+00 -1.898256133e+00 -1.929415570e+00 -6.851062864e+00 -5.973510461e+00 -3.759672151e+00 -6.780705923e+00 -5.696211997e+00 2.02 -2.935060400e+00 -7.269517680e+00 -4.514726376e+00 -2.919719696e+00 -2.943658723e+00 -6.937298651e+00 -6.241685686e+00 -4.533938731e+00 -6.922197722e+00 -6.016976132e+00 2.04 -3.822681811e+00 -7.440543192e+00 -4.915944163e+00 -3.788977193e+00 -3.803907753e+00 -6.984940777e+00 -6.450633649e+00 -5.164415847e+00 -7.036807630e+00 -6.288680346e+00 2.06 -4.566349849e+00 -7.591295181e+00 -5.270314974e+00 -4.515981902e+00 -4.521399136e+00 -7.004233506e+00 -6.616154139e+00 -5.660365591e+00 -7.125358723e+00 -6.510088414e+00 2.08 -5.177985957e+00 -7.719033455e+00 -5.615036111e+00 -5.116195325e+00 -5.114360520e+00 -7.004406820e+00 -6.758624107e+00 -6.038555322e+00 -7.191132801e+00 -6.692765555e+00 2.10 -5.671637193e+00 -7.824505680e+00 -5.954960936e+00 -5.606520657e+00 -5.602120310e+00 -6.993120878e+00 -6.886884091e+00 -6.326151544e+00 -7.237357258e+00 -6.850227218e+00 2.12 -6.064713214e+00 -7.907648185e+00 -6.279596087e+00 -6.005145305e+00 -6.003572738e+00 -6.976409964e+00 -7.006963172e+00 -6.558527800e+00 -7.268689368e+00 -6.995038052e+00 2.14 -6.370117061e+00 -7.968877390e+00 -6.578234505e+00 -6.324321682e+00 -6.330658170e+00 -6.958544881e+00 -7.122727066e+00 -6.767721830e+00 -7.287704101e+00 -7.125879813e+00 2.16 -6.602134135e+00 -8.015451387e+00 -6.845844792e+00 -6.575123875e+00 -6.591951236e+00 -6.940976431e+00 -7.235083816e+00 -6.972074426e+00 -7.294783404e+00 -7.231272456e+00 2.18 -6.794582399e+00 -8.051924921e+00 -7.079256673e+00 -6.789272154e+00 -6.818019615e+00 -6.921206113e+00 -7.339960901e+00 -7.170485684e+00 -7.291558151e+00 -7.311848984e+00 2.20 -6.980304304e+00 -8.075393592e+00 -7.278589140e+00 -6.996492472e+00 -7.036519512e+00 -6.897169935e+00 -7.432771526e+00 -7.353113004e+00 -7.280114215e+00 -7.371952376e+00 2.22 -7.171217021e+00 -8.087520118e+00 -7.450740322e+00 -7.205215977e+00 -7.253409385e+00 -6.866492787e+00 -7.511557506e+00 -7.513632879e+00 -7.263151473e+00 -7.418080627e+00 2.24 -7.355205656e+00 -8.090777921e+00 -7.601070153e+00 -7.401586181e+00 -7.453953132e+00 -6.827129536e+00 -7.575843833e+00 -7.649146567e+00 -7.243785141e+00 -7.451535685e+00 2.26 -7.517041799e+00 -8.085750398e+00 -7.732891086e+00 -7.570308674e+00 -7.623385511e+00 -6.778077753e+00 -7.626494995e+00 -7.761346680e+00 -7.223788604e+00 -7.471085532e+00 2.28 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