# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Olsson-P-A-T--Fe # implementation = 2009--Olsson-P-A-T--Fe--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 7.311491964e+02 nan 0.60 nan nan nan nan nan nan nan nan 6.541227930e+02 nan 0.62 nan nan nan nan nan nan nan nan 5.868633334e+02 nan 0.64 nan nan nan nan nan 4.524854638e+02 nan nan 5.279123265e+02 nan 0.66 nan nan nan nan nan 4.075255874e+02 nan nan 4.760351257e+02 nan 0.68 nan nan nan nan nan 3.678999398e+02 nan nan 4.301927706e+02 nan 0.70 nan nan nan nan nan 3.328505044e+02 nan nan 3.895203668e+02 nan 0.72 nan 4.902917573e+02 nan 7.200775000e+02 7.200556196e+02 3.017206149e+02 4.985091970e+02 nan 3.533024891e+02 4.911963713e+02 0.74 nan 4.466966867e+02 nan 6.580078488e+02 6.579954875e+02 2.739642671e+02 4.543262234e+02 nan 3.209477008e+02 4.476552048e+02 0.76 nan 4.076517091e+02 nan 6.023654111e+02 6.023711047e+02 2.491245108e+02 4.147663482e+02 nan 2.919646483e+02 4.086553522e+02 0.78 nan 3.725845969e+02 nan 5.523468626e+02 5.523698350e+02 2.268166209e+02 3.792429503e+02 nan 2.659472561e+02 3.736196967e+02 0.80 nan 3.410182927e+02 4.607688878e+02 5.072708881e+02 5.073032713e+02 2.067261268e+02 3.472584272e+02 4.746273203e+02 2.425564100e+02 3.420527470e+02 0.82 4.665363048e+02 3.125439166e+02 4.234397533e+02 4.665545706e+02 4.665831661e+02 1.885961735e+02 3.183778765e+02 4.363204096e+02 2.214997822e+02 3.135305024e+02 0.84 4.297044433e+02 2.867938752e+02 3.896911443e+02 4.296974689e+02 4.297097110e+02 1.722106678e+02 2.922236003e+02 4.016555742e+02 2.025176612e+02 2.876981880e+02 0.86 3.962915730e+02 2.634477326e+02 3.591096523e+02 3.962679729e+02 3.962580577e+02 1.573770361e+02 2.684750533e+02 3.702170658e+02 1.853740899e+02 2.642662581e+02 0.88 3.659152805e+02 2.422338078e+02 3.313245178e+02 3.658857517e+02 3.658567278e+02 1.439244944e+02 2.468679081e+02 3.416434701e+02 1.698541977e+02 2.429922430e+02 0.90 3.382444958e+02 2.229171053e+02 3.060130257e+02 3.382152109e+02 3.381761167e+02 1.317050261e+02 2.271872856e+02 3.156157118e+02 1.557672810e+02 2.236609745e+02 0.92 3.129889484e+02 2.052932749e+02 2.829000022e+02 3.129627744e+02 3.129255534e+02 1.205908614e+02 2.092506679e+02 2.918524009e+02 1.429457738e+02 2.060751567e+02 0.94 2.898879280e+02 1.891835689e+02 2.617491258e+02 2.898692464e+02 2.898457002e+02 1.104719408e+02 1.928946292e+02 2.701042761e+02 1.312411139e+02 1.900541331e+02 0.96 2.687057822e+02 1.744344706e+02 2.423570788e+02 2.687025072e+02 2.687007712e+02 1.012555232e+02 1.779691000e+02 2.501551672e+02 1.205249690e+02 1.754371104e+02 0.98 2.492395770e+02 1.609177005e+02 2.245431338e+02 2.492585025e+02 2.492807621e+02 9.285835014e+01 1.643337073e+02 2.318258540e+02 1.106901061e+02 1.620767723e+02 1.00 2.313227640e+02 1.485239690e+02 2.081456520e+02 2.313641944e+02 2.314068430e+02 8.520211251e+01 1.518578217e+02 2.149687779e+02 1.016494952e+02 1.498343555e+02 1.02 2.148191074e+02 1.371536976e+02 1.930270063e+02 2.148756072e+02 2.149302881e+02 7.821378983e+01 1.404206267e+02 1.994573372e+02 9.333202713e+01 1.385821554e+02 1.04 1.996114613e+02 1.267141467e+02 1.790796139e+02 1.996701468e+02 1.997260009e+02 7.182866751e+01 1.299126694e+02 1.851772271e+02 8.567660445e+01 1.282076470e+02 1.06 1.855908383e+02 1.171184708e+02 1.662162367e+02 1.856387735e+02 1.856851378e+02 6.599000237e+01 1.202357984e+02 1.720227311e+02 7.862948434e+01 1.186150520e+02 1.08 1.726557182e+02 1.082848992e+02 1.543576158e+02 1.726826927e+02 1.727103657e+02 6.064791491e+01 1.113024567e+02 1.598945387e+02 7.214240366e+01 1.097265655e+02 1.10 1.607113286e+02 1.001364514e+02 1.434266794e+02 1.607110477e+02 1.607137541e+02 5.575742076e+01 1.030348785e+02 1.486984280e+02 6.617242674e+01 1.014800236e+02 1.12 1.496679347e+02 9.260292423e+01 1.333472693e+02 1.496395628e+02 1.496157008e+02 5.127674219e+01 9.536529011e+01 1.383468081e+02 6.068077348e+01 9.382318514e+01 1.14 1.394406906e+02 8.562369454e+01 1.240449050e+02 1.393897460e+02 1.393434829e+02 4.716732940e+01 8.823556089e+01 1.287609474e+02 5.563126325e+01 8.671085887e+01 1.16 1.299527092e+02 7.914873124e+01 1.154476970e+02 1.298895703e+02 1.298295325e+02 4.339439056e+01 8.159678762e+01 1.198709696e+02 5.098975415e+01 8.010410123e+01 1.18 1.211378258e+02 7.313667620e+01 1.074883370e+02 1.210740656e+02 1.210107025e+02 3.992571890e+01 7.540810518e+01 1.116153030e+02 4.672384357e+01 7.397054795e+01 1.20 1.129405275e+02 6.755109991e+01 1.001042809e+02 1.128855788e+02 1.128287166e+02 3.673130669e+01 6.963578661e+01 1.039398617e+02 4.280313546e+01 6.828355519e+01 1.22 1.053109397e+02 6.235829046e+01 9.323743956e+01 1.052714597e+02 1.052289178e+02 3.378600714e+01 6.425289020e+01 9.679539642e+01 3.919679359e+01 6.301753474e+01 1.24 9.820236914e+01 5.752672498e+01 8.683551419e+01 9.818255210e+01 9.815956470e+01 3.106737280e+01 5.923823963e+01 9.013641187e+01 3.587624063e+01 5.814622458e+01 1.26 9.157147000e+01 5.302754639e+01 8.085286759e+01 9.157306521e+01 9.157200175e+01 2.855591077e+01 5.457368998e+01 8.392174579e+01 3.281576306e+01 5.364342990e+01 1.28 8.537854941e+01 4.883466549e+01 7.524939196e+01 8.540094845e+01 8.542148308e+01 2.623383927e+01 5.024217563e+01 7.811512589e+01 2.999124644e+01 4.948296414e+01 1.30 7.958784103e+01 4.492477118e+01 6.998994602e+01 7.962832922e+01 7.966778618e+01 2.408440458e+01 4.622631574e+01 7.268534357e+01 2.738070263e+01 4.563856580e+01 1.32 7.416759612e+01 4.127593765e+01 6.504480515e+01 7.422174475e+01 7.427546082e+01 2.209230146e+01 4.250757284e+01 6.760487835e+01 2.496470246e+01 4.208371243e+01 1.34 6.909065235e+01 3.786810599e+01 6.039000937e+01 6.915241052e+01 6.921415059e+01 2.024392161e+01 3.906470180e+01 6.284878417e+01 2.272619562e+01 3.879071170e+01 1.36 6.433350079e+01 3.468451099e+01 5.600703356e+01 6.439572118e+01 6.445844129e+01 1.852748770e+01 3.587786589e+01 5.839393627e+01 2.065004946e+01 3.573558113e+01 1.38 5.987371508e+01 3.170978293e+01 5.188207529e+01 5.992968495e+01 5.998678876e+01 1.693309043e+01 3.292821905e+01 5.421848282e+01 1.872299716e+01 3.289656957e+01 1.40 5.568981936e+01 2.893020553e+01 4.800506292e+01 5.573450960e+01 5.578083534e+01 1.545272310e+01 3.019754414e+01 5.030202441e+01 1.693329861e+01 3.025377036e+01 1.42 5.176182604e+01 2.633391142e+01 4.436763042e+01 5.179224941e+01 5.182441510e+01 1.407959319e+01 2.766795717e+01 4.662597193e+01 1.527049553e+01 2.778958002e+01 1.44 4.807133661e+01 2.391071226e+01 4.095930173e+01 4.808627630e+01 4.810265242e+01 1.280698789e+01 2.532210081e+01 4.317316989e+01 1.372539323e+01 2.548877567e+01 1.46 4.460147869e+01 2.165124221e+01 3.776921922e+01 4.460123053e+01 4.460187635e+01 1.162805091e+01 2.314363092e+01 3.992663729e+01 1.229002703e+01 2.333820838e+01 1.48 4.133554549e+01 1.954668852e+01 3.478678413e+01 4.132180029e+01 4.130834192e+01 1.053589407e+01 2.111744433e+01 3.687333748e+01 1.095744036e+01 2.132606376e+01 1.50 3.825903957e+01 1.758883746e+01 3.200082748e+01 3.823466059e+01 3.821004263e+01 9.523887827e+00 1.922979689e+01 3.400262265e+01 9.721323813e+00 1.944188289e+01 1.52 3.536091581e+01 1.576992318e+01 2.939993513e+01 3.532940195e+01 3.529731413e+01 8.585746566e+00 1.746831357e+01 3.130537362e+01 8.575706934e+00 1.767677865e+01 1.54 3.263230760e+01 1.408253904e+01 2.697246693e+01 3.259719486e+01 3.256142351e+01 7.715500004e+00 1.582201662e+01 2.877356577e+01 7.514785848e+00 1.602345297e+01 1.56 3.006582841e+01 1.251955055e+01 2.470666454e+01 3.003028201e+01 2.999420274e+01 6.907501391e+00 1.428133841e+01 2.639951974e+01 6.532989293e+00 1.447595427e+01 1.58 2.765452577e+01 1.107381870e+01 2.259125673e+01 2.762121913e+01 2.758758568e+01 6.156719175e+00 1.283802231e+01 2.417583518e+01 5.625185752e+00 1.302926370e+01 1.60 2.539181379e+01 9.738165305e+00 2.061569618e+01 2.536280031e+01 2.533364010e+01 5.458848499e+00 1.148509936e+01 2.209524683e+01 4.786761017e+00 1.167891067e+01 1.62 2.327103538e+01 8.505498142e+00 1.877025057e+01 2.324773579e+01 2.322439599e+01 4.810314478e+00 1.021683688e+01 2.015031441e+01 4.013555446e+00 1.042039225e+01 1.64 2.128532803e+01 7.368842702e+00 1.704616132e+01 2.126860254e+01 2.125187339e+01 4.208219623e+00 9.028486309e+00 1.833338274e+01 3.301764793e+00 9.249053946e+00 1.66 1.942762401e+01 6.321407648e+00 1.543531227e+01 1.941783647e+01 1.940804974e+01 3.649929942e+00 7.915922721e+00 1.663667626e+01 2.647753140e+00 8.160090472e+00 1.68 1.769065436e+01 5.356702873e+00 1.393008889e+01 1.768775362e+01 1.768485295e+01 3.132846602e+00 6.875540861e+00 1.505249870e+01 2.047923328e+00 7.148559518e+00 1.70 1.606696433e+01 4.468562870e+00 1.252341125e+01 1.607057362e+01 1.607418292e+01 2.654410456e+00 5.904144679e+00 1.357337406e+01 1.498749137e+00 6.209424629e+00 1.72 1.454907947e+01 3.651157471e+00 1.120873060e+01 1.455855850e+01 1.456803753e+01 2.212101165e+00 4.998705392e+00 1.219231524e+01 9.968485333e-01 5.337751125e+00 1.74 1.312994796e+01 2.899027876e+00 9.980027248e+00 1.314440095e+01 1.315885394e+01 1.803434834e+00 4.156299063e+00 1.090285480e+01 5.390391365e-01 4.528927188e+00 1.76 1.180310278e+01 2.207103229e+00 8.831809442e+00 1.182139017e+01 1.183967756e+01 1.425965295e+00 3.374136051e+00 9.698955470e+00 1.223751693e-01 3.778710950e+00 1.78 1.056260514e+01 1.570684833e+00 7.759074477e+00 1.058340367e+01 1.060420220e+01 1.077287140e+00 2.649566048e+00 8.575017218e+00 -2.558446811e-01 3.083205476e+00 1.80 9.402874035e+00 9.853912124e-01 6.757186329e+00 9.424787830e+00 9.446701626e+00 7.550422744e-01 1.980084814e+00 7.525817599e+00 -5.981250340e-01 2.438809462e+00 1.82 8.318636621e+00 4.471544079e-01 5.821888215e+00 8.340326788e+00 8.362016955e+00 4.569781870e-01 1.363376908e+00 6.546456243e+00 -9.069237870e-01 1.842220854e+00 1.84 7.304939750e+00 -4.771632290e-02 4.949468011e+00 7.325262171e+00 7.345584592e+00 1.811182950e-01 7.972803040e-01 5.632359517e+00 -1.184640626e+00 1.290450721e+00 1.86 6.357177106e+00 -5.025098395e-01 4.136709056e+00 6.375287396e+00 6.393397687e+00 -7.422054731e-02 2.795516614e-01 4.779315415e+00 -1.433599413e+00 7.808502567e-01 1.88 5.471195497e+00 -9.200931350e-01 3.380567762e+00 5.486545949e+00 5.501896400e+00 -3.105875217e-01 -1.921953029e-01 3.983543315e+00 -1.656050897e+00 3.112144396e-01 1.90 4.643288569e+00 -1.302941019e+00 2.678083311e+00 4.655587793e+00 4.667887017e+00 -5.294428692e-01 -6.204677384e-01 3.241672543e+00 -1.854161906e+00 -1.202903842e-01 1.92 3.870052087e+00 -1.653285334e+00 2.026377459e+00 3.879225505e+00 3.888398922e+00 -7.321580315e-01 -1.007844995e+00 2.550646234e+00 -2.030006688e+00 -5.154126560e-01 1.94 3.148351008e+00 -1.973174343e+00 1.422654565e+00 3.154501429e+00 3.160651851e+00 -9.200153297e-01 -1.356942133e+00 1.907698860e+00 -2.185568405e+00 -8.758812173e-01 1.96 2.475318178e+00 -2.264478468e+00 8.642016137e-01 2.478686319e+00 2.482054460e+00 -1.094207545e+00 -1.670397026e+00 1.310349376e+00 -2.322740150e+00 -1.203408048e+00 1.98 1.848355851e+00 -2.528933606e+00 3.483891896e-01 1.849281018e+00 1.850206184e+00 -1.255837160e+00 -1.950857561e+00 7.563495387e-01 -2.443335456e+00 -1.499685447e+00 2.00 1.265134433e+00 -2.768195492e+00 -1.273261514e-01 1.264015732e+00 1.262897031e+00 -1.405915302e+00 -2.200943491e+00 2.436307537e-01 -2.549078480e+00 -1.766388370e+00 2.02 7.235905006e-01 -2.983846065e+00 -5.654009404e-01 7.208484871e-01 7.181064736e-01 -1.545361359e+00 -2.423208147e+00 -2.296991870e-01 -2.641564321e+00 -2.005174446e+00 2.04 2.219115259e-01 -3.177392690e+00 -9.682033622e-01 2.179515875e-01 2.139916491e-01 -1.675002835e+00 -2.620082694e+00 -6.654397685e-01 -2.722253199e+00 -2.217688518e+00 2.06 -2.416141271e-01 -3.350272857e+00 -1.338010069e+00 -2.464201245e-01 -2.512261220e-01 -1.795575219e+00 -2.793812226e+00 -1.065409599e+00 -2.792464465e+00 -2.405611940e+00 2.08 -6.687669232e-01 -3.503848174e+00 -1.676998721e+00 -6.740790359e-01 -6.793911485e-01 -1.907721900e+00 -2.946447347e+00 -1.431456889e+00 -2.853370275e+00 -2.570717291e+00 2.10 -1.061368354e+00 -3.639382689e+00 -1.987223431e+00 -1.066883390e+00 -1.072398426e+00 -2.011994112e+00 -3.079844051e+00 -1.765439302e+00 -2.905994850e+00 -2.714833192e+00 2.12 -1.421222544e+00 -3.758035465e+00 -2.270605346e+00 -1.426681759e+00 -1.432140973e+00 -2.108850919e+00 -3.195663277e+00 -2.069188539e+00 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