# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Beland-L-K-Tamm-A-Mu-S-et-al--Fe-Ni-Cr # implementation = 2017--Beland-L-K--Fe-Ni-Cr--LAMMPS--ipr1 # composition = Fe # 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 6.551849881e+02 nan 0.74 nan nan nan nan nan nan nan nan 5.759481897e+02 nan 0.76 nan nan nan nan nan nan nan nan 5.089334127e+02 nan 0.78 nan nan nan nan nan 4.777761277e+02 nan nan 4.512895727e+02 nan 0.80 nan nan nan nan nan 4.435063563e+02 nan nan 4.017321971e+02 nan 0.82 nan nan nan nan nan 4.120343551e+02 nan nan 3.615295644e+02 nan 0.84 nan nan nan nan nan 3.841331766e+02 nan nan 3.296506183e+02 nan 0.86 nan nan nan nan nan 3.612119911e+02 nan nan 3.030483751e+02 nan 0.88 nan nan nan 5.982047970e+02 5.944306040e+02 3.427959486e+02 nan nan 2.799418030e+02 3.694146340e+02 0.90 nan 2.884266257e+02 nan 5.323271779e+02 5.290431985e+02 3.259135599e+02 3.267689775e+02 nan 2.612077903e+02 3.337109057e+02 0.92 nan 2.561503995e+02 nan 4.735557085e+02 4.718868938e+02 3.059986896e+02 2.930481728e+02 nan 2.476872853e+02 3.043959171e+02 0.94 nan 2.304983994e+02 nan 4.208215563e+02 4.216758181e+02 2.829928115e+02 2.639630452e+02 nan 2.383070932e+02 2.777633028e+02 0.96 nan 2.121067044e+02 nan 3.743112597e+02 3.774357437e+02 2.588265118e+02 2.392440792e+02 nan 2.306691786e+02 2.546786947e+02 0.98 nan 1.992917778e+02 nan 3.353374470e+02 3.391645185e+02 2.346798051e+02 2.183988755e+02 2.989456818e+02 2.186393506e+02 2.385632152e+02 1.00 2.983687710e+02 1.892305144e+02 2.648801389e+02 3.021772133e+02 3.054927199e+02 2.114104209e+02 2.028019111e+02 2.695941484e+02 2.034019737e+02 2.285210250e+02 1.02 2.694958330e+02 1.814465467e+02 2.387153473e+02 2.724764928e+02 2.749211154e+02 1.895559603e+02 1.928231471e+02 2.442407825e+02 1.865081396e+02 2.212055932e+02 1.04 2.447763354e+02 1.756696504e+02 2.152140764e+02 2.461046111e+02 2.475439733e+02 1.694519970e+02 1.875221281e+02 2.227315478e+02 1.691664013e+02 2.143374518e+02 1.06 2.239467853e+02 1.699975963e+02 1.948417734e+02 2.233143430e+02 2.236639447e+02 1.512431623e+02 1.854454164e+02 2.052561341e+02 1.523785209e+02 2.058171971e+02 1.08 2.060395174e+02 1.619134177e+02 1.786146247e+02 2.042962167e+02 2.035200760e+02 1.349702312e+02 1.806788192e+02 1.913575287e+02 1.366858144e+02 1.938349223e+02 1.10 1.918838581e+02 1.528815248e+02 1.674953766e+02 1.896047220e+02 1.876445479e+02 1.205734916e+02 1.716319490e+02 1.806568750e+02 1.223485653e+02 1.804307925e+02 1.12 1.812875287e+02 1.433690690e+02 1.604900406e+02 1.787033397e+02 1.758646499e+02 1.078013547e+02 1.602735888e+02 1.724378905e+02 1.094420247e+02 1.666220477e+02 1.14 1.730586061e+02 1.334811432e+02 1.572200814e+02 1.707081079e+02 1.678206689e+02 9.620155806e+01 1.479678787e+02 1.659240423e+02 9.787054512e+01 1.529535832e+02 1.16 1.664549541e+02 1.234799871e+02 1.570841231e+02 1.648987231e+02 1.627396096e+02 8.564472735e+01 1.356011251e+02 1.606932091e+02 8.755300765e+01 1.398114628e+02 1.18 1.611484071e+02 1.134721977e+02 1.548824597e+02 1.607095874e+02 1.596784668e+02 7.621923415e+01 1.236534938e+02 1.554930208e+02 7.841394292e+01 1.274767913e+02 1.20 1.562670770e+02 1.034865570e+02 1.491868844e+02 1.566589688e+02 1.567417203e+02 6.794245852e+01 1.123671997e+02 1.496349981e+02 7.029573914e+01 1.160805374e+02 1.22 1.503490293e+02 9.363919542e+01 1.414353105e+02 1.510213772e+02 1.517150891e+02 6.066364716e+01 1.018645540e+02 1.433102104e+02 6.302721376e+01 1.055578119e+02 1.24 1.440763957e+02 8.414351385e+01 1.327145830e+02 1.446359190e+02 1.454033450e+02 5.424282279e+01 9.222267014e+01 1.364315844e+02 5.654814402e+01 9.583621793e+01 1.26 1.378257686e+02 7.520105751e+01 1.236370513e+02 1.379972606e+02 1.384485422e+02 4.852556069e+01 8.345028263e+01 1.286640730e+02 5.080512718e+01 8.677928448e+01 1.28 1.306796428e+02 6.697933738e+01 1.144806057e+02 1.305726624e+02 1.307028382e+02 4.334879651e+01 7.551236292e+01 1.198566256e+02 4.569025988e+01 7.834520987e+01 1.30 1.222349328e+02 5.956018859e+01 1.054467217e+02 1.221113575e+02 1.221003449e+02 3.856821697e+01 6.832997930e+01 1.104421047e+02 4.107454536e+01 7.060002117e+01 1.32 1.130278181e+02 5.297784459e+01 9.664615433e+01 1.129930263e+02 1.129700128e+02 3.398189479e+01 6.178481893e+01 1.010117015e+02 3.682027972e+01 6.361646728e+01 1.34 1.037082624e+02 4.721395499e+01 8.803547095e+01 1.037382701e+02 1.037446791e+02 2.944068038e+01 5.579821960e+01 9.193756112e+01 3.280265806e+01 5.737687176e+01 1.36 9.465602900e+01 4.218596360e+01 7.967249483e+01 9.471865038e+01 9.475602598e+01 2.506613306e+01 5.036530801e+01 8.341274645e+01 2.900150557e+01 5.182130258e+01 1.38 8.609857642e+01 3.776353862e+01 7.175053794e+01 8.617827666e+01 8.623525172e+01 2.105695189e+01 4.549164655e+01 7.552556936e+01 2.544730893e+01 4.687579973e+01 1.40 7.814887956e+01 3.382665944e+01 6.447233139e+01 7.823509756e+01 7.830146829e+01 1.755701299e+01 4.113522352e+01 6.831379665e+01 2.219255280e+01 4.244698787e+01 1.42 7.085930317e+01 3.027535373e+01 5.789713194e+01 7.093898522e+01 7.100557686e+01 1.456134557e+01 3.721756910e+01 6.177773350e+01 1.922721695e+01 3.846205879e+01 1.44 6.423729667e+01 2.704222085e+01 5.203048271e+01 6.430099652e+01 6.436016022e+01 1.202067779e+01 3.366824747e+01 5.587261904e+01 1.648895572e+01 3.486320753e+01 1.46 5.825184531e+01 2.410222654e+01 4.685265291e+01 5.829646039e+01 5.834318145e+01 9.886324390e+00 3.040181239e+01 5.054107013e+01 1.391742748e+01 3.158786950e+01 1.48 5.285840841e+01 2.143476500e+01 4.227834775e+01 5.288394171e+01 5.291395995e+01 8.103796178e+00 2.729259382e+01 4.575135598e+01 1.153909604e+01 2.857583609e+01 1.50 4.800406354e+01 1.901338750e+01 3.818244133e+01 4.801144761e+01 4.802186664e+01 6.624746383e+00 2.426239704e+01 4.145914875e+01 9.406572985e+00 2.576064185e+01 1.52 4.360443062e+01 1.681697952e+01 3.447501126e+01 4.359586013e+01 4.358726914e+01 5.397342553e+00 2.134369913e+01 3.757119178e+01 7.554474741e+00 2.302023118e+01 1.54 3.955166175e+01 1.482965446e+01 3.109784279e+01 3.952996861e+01 3.950684802e+01 4.364246390e+00 1.861187376e+01 3.398262955e+01 5.978148683e+00 2.022928496e+01 1.56 3.579463496e+01 1.303719495e+01 2.801438744e+01 3.576332863e+01 3.573142585e+01 3.483800004e+00 1.613037707e+01 3.063997669e+01 4.646787948e+00 1.742638205e+01 1.58 3.231197457e+01 1.142617230e+01 2.520212345e+01 3.227621901e+01 3.224061162e+01 2.738389928e+00 1.390031160e+01 2.752342988e+01 3.524783070e+00 1.473326004e+01 1.60 2.909207165e+01 9.983869421e+00 2.264888870e+01 2.905559531e+01 2.901924196e+01 2.113760755e+00 1.190783928e+01 2.462723020e+01 2.576298102e+00 1.227056440e+01 1.62 2.611777258e+01 8.695966312e+00 2.033941026e+01 2.608253565e+01 2.604730999e+01 1.591656278e+00 1.013750346e+01 2.195897952e+01 1.770593165e+00 1.010219106e+01 1.64 2.336881710e+01 7.548063498e+00 1.825893184e+01 2.333939998e+01 2.330998285e+01 1.152208322e+00 8.567178164e+00 1.952161349e+01 1.086516638e+00 8.225080393e+00 1.66 2.085121106e+01 6.521565706e+00 1.638702622e+01 2.083167959e+01 2.081214812e+01 7.712526629e-01 7.171426542e+00 1.731178186e+01 5.061726476e-01 6.624510696e+00 1.68 1.856554980e+01 5.591985277e+00 1.470046007e+01 1.855739886e+01 1.854924791e+01 4.297358100e-01 5.927696270e+00 1.532009305e+01 1.433009142e-02 5.279222187e+00 1.70 1.649849953e+01 4.735731123e+00 1.317560401e+01 1.650145559e+01 1.650441165e+01 1.201591461e-01 4.816179116e+00 1.352944065e+01 -4.019672492e-01 4.148037561e+00 1.72 1.462941505e+01 3.935380640e+00 1.178958542e+01 1.464278876e+01 1.465616246e+01 -1.596875412e-01 3.812799983e+00 1.191800075e+01 -7.593999668e-01 3.176306052e+00 1.74 1.293951600e+01 3.172870398e+00 1.052298959e+01 1.296233206e+01 1.298514813e+01 -4.135395922e-01 2.896784244e+00 1.046660845e+01 -1.077953675e+00 2.322585940e+00 1.76 1.141282970e+01 2.421721945e+00 9.357569206e+00 1.144315072e+01 1.147347174e+01 -6.460112816e-01 2.065298005e+00 9.159341366e+00 -1.369892410e+00 1.570264109e+00 1.78 1.003584980e+01 1.668239381e+00 8.273194731e+00 1.006998652e+01 1.010412323e+01 -8.619749734e-01 1.322082618e+00 7.984753998e+00 -1.636421910e+00 9.156258387e-01 1.80 8.795405385e+00 9.336918120e-01 7.253191159e+00 8.828548446e+00 8.861691506e+00 -1.064887658e+00 6.702044588e-01 6.931387019e+00 -1.875414602e+00 3.528419931e-01 1.82 7.677677475e+00 2.417497687e-01 6.288079533e+00 7.705537083e+00 7.733396691e+00 -1.255032502e+00 1.043322552e-01 5.986385248e+00 -2.087757886e+00 -1.280416991e-01 1.84 6.672345484e+00 -3.890240421e-01 5.369489030e+00 6.691271885e+00 6.710198287e+00 -1.430747563e+00 -3.933835388e-01 5.136413721e+00 -2.274866385e+00 -5.368661072e-01 1.86 5.770422900e+00 -9.470437818e-01 4.479765994e+00 5.777509944e+00 5.784596988e+00 -1.589700474e+00 -8.365974708e-01 4.366549763e+00 -2.438506858e+00 -8.830445767e-01 1.88 4.961018724e+00 -1.436713450e+00 3.604511976e+00 4.954807032e+00 4.948595341e+00 -1.729216179e+00 -1.228955136e+00 3.661914111e+00 -2.580571890e+00 -1.176886948e+00 1.90 4.229592170e+00 -1.868291277e+00 2.757425367e+00 4.211231821e+00 4.192871472e+00 -1.846277566e+00 -1.570951800e+00 3.010613395e+00 -2.702165247e+00 -1.431561788e+00 1.92 3.559173881e+00 -2.255187783e+00 1.964817475e+00 3.533205140e+00 3.507236398e+00 -1.938135829e+00 -1.867396970e+00 2.404395600e+00 -2.803197627e+00 -1.661712698e+00 1.94 2.934879368e+00 -2.604085688e+00 1.248224430e+00 2.908564572e+00 2.882249775e+00 -2.004067804e+00 -2.125920403e+00 1.836697686e+00 -2.885163999e+00 -1.878147362e+00 1.96 2.347564714e+00 -2.908057774e+00 6.226731804e-01 2.328438658e+00 2.309312602e+00 -2.047564236e+00 -2.353143531e+00 1.302015178e+00 -2.952402831e+00 -2.084734283e+00 1.98 1.792219515e+00 -3.154055771e+00 8.370289933e-02 1.785236180e+00 1.778252844e+00 -2.079134491e+00 -2.556680452e+00 7.968042223e-01 -3.010211515e+00 -2.281800335e+00 2.00 1.267755380e+00 -3.336452456e+00 -3.915936960e-01 1.273450678e+00 1.279145976e+00 -2.114125124e+00 -2.743705185e+00 3.187247895e-01 -3.062322993e+00 -2.468936736e+00 2.02 7.734790594e-01 -3.463263179e+00 -8.266528922e-01 7.887459529e-01 8.040128464e-01 -2.163885125e+00 -2.917896295e+00 -1.338527929e-01 -3.109721330e+00 -2.645351791e+00 2.04 3.062677813e-01 -3.553050240e+00 -1.232856239e+00 3.271543959e-01 3.480410106e-01 -2.228176783e+00 -3.078834653e+00 -5.623602932e-01 -3.151327875e+00 -2.810034727e+00 2.06 -1.367316976e-01 -3.624743233e+00 -1.610000201e+00 -1.129756591e-01 -8.921962056e-02 -2.299418214e+00 -3.224899760e+00 -9.698828935e-01 -3.185652924e+00 -2.961588527e+00 2.08 -5.571985620e-01 -3.686460450e+00 -1.957360293e+00 -5.321586726e-01 -5.071187832e-01 -2.371190148e+00 -3.355174872e+00 -1.364964984e+00 -3.212048457e+00 -3.098399857e+00 2.10 -9.554329930e-01 -3.737724416e+00 -2.277345368e+00 -9.306031883e-01 -9.057733835e-01 -2.441400445e+00 -3.469534063e+00 -1.754209250e+00 -3.231868079e+00 -3.218656230e+00 2.12 -1.332538860e+00 -3.777578942e+00 -2.572262938e+00 -1.309902791e+00 -1.287266722e+00 -2.509263320e+00 -3.567768183e+00 -2.130601458e+00 -3.247742164e+00 -3.320525228e+00 2.14 -1.696313883e+00 -3.809030533e+00 -2.845800021e+00 -1.678306804e+00 -1.660299725e+00 -2.573814419e+00 -3.649992653e+00 -2.478676502e+00 -3.262411319e+00 -3.402650436e+00 2.16 -2.052698842e+00 -3.835344891e+00 -3.099449003e+00 -2.042017605e+00 -2.031336369e+00 -2.634103108e+00 -3.716840522e+00 -2.786325868e+00 -3.277030503e+00 -3.464972051e+00 2.18 -2.395763056e+00 -3.856448988e+00 -3.328880517e+00 -2.394663865e+00 -2.393564675e+00 -2.689011477e+00 -3.768787045e+00 -3.048958409e+00 -3.290576767e+00 -3.510092638e+00 2.20 -2.707203938e+00 -3.872068629e+00 -3.525554980e+00 -2.716388735e+00 -2.725573532e+00 -2.736958266e+00 -3.806172272e+00 -3.271484976e+00 -3.301059654e+00 -3.543380395e+00 2.22 -2.981177395e+00 -3.883552225e+00 -3.684819685e+00 -2.998664891e+00 -3.016152387e+00 -2.776006038e+00 -3.829587468e+00 -3.462571183e+00 -3.306878872e+00 -3.571372953e+00 2.24 -3.222261161e+00 -3.892692753e+00 -3.806249686e+00 -3.243974297e+00 -3.265687433e+00 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