# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Kumar-P-Ludhwani-M-M-Das-S-et-al--Fe-H # implementation = 2023--Kumar-P--Fe-H--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 2023-04-28 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 1.879236782e+03 nan 0.70 nan nan nan nan nan nan nan nan 1.658429616e+03 nan 0.72 nan nan nan nan nan nan nan nan 1.466943573e+03 nan 0.74 nan nan nan nan nan 1.156227000e+03 nan nan 1.300289421e+03 nan 0.76 nan nan nan nan nan 1.028526417e+03 nan nan 1.154594070e+03 nan 0.78 nan nan nan nan nan 9.166931225e+02 nan nan 1.026952834e+03 nan 0.80 nan nan nan nan nan 8.183397310e+02 nan nan 9.150300293e+02 nan 0.82 nan nan nan nan nan 7.315255762e+02 nan nan 8.166911715e+02 nan 0.84 nan nan nan 1.772469443e+03 1.772595533e+03 6.547718517e+02 nan nan 7.300805026e+02 1.102673198e+03 0.86 nan 9.473443006e+02 nan 1.596753707e+03 1.596790698e+03 5.867056749e+02 9.921341004e+02 nan 6.536474147e+02 9.901494460e+02 0.88 nan 8.502868854e+02 nan 1.440545406e+03 1.440478153e+03 5.262129963e+02 8.916709952e+02 nan 5.860548536e+02 8.903673103e+02 0.90 nan 7.640399293e+02 nan 1.301239755e+03 1.301115767e+03 4.725163923e+02 8.024259851e+02 nan 5.260515535e+02 8.016904603e+02 0.92 nan 6.873209006e+02 nan 1.176719936e+03 1.176589308e+03 4.248463405e+02 7.230465039e+02 nan 4.725789956e+02 7.227554580e+02 0.94 nan 6.190447183e+02 nan 1.065298964e+03 1.065185050e+03 3.824385025e+02 6.523088602e+02 nan 4.248556432e+02 6.524040606e+02 0.96 9.656626010e+02 5.582449883e+02 8.454658237e+02 9.655372819e+02 9.654593820e+02 3.445413516e+02 5.890774617e+02 8.805677501e+02 3.822439109e+02 5.896425255e+02 0.98 8.761671816e+02 5.040878183e+02 7.664768026e+02 8.761161290e+02 8.761077006e+02 3.105474396e+02 5.325170487e+02 7.982300191e+02 3.441821581e+02 5.334851385e+02 1.00 7.957427686e+02 4.557880476e+02 6.955341926e+02 7.958107693e+02 7.958988963e+02 2.800516412e+02 4.819250135e+02 7.243520720e+02 3.101642016e+02 4.830120899e+02 1.02 7.234427619e+02 4.126175190e+02 6.318280457e+02 7.236381808e+02 7.238169828e+02 2.527473311e+02 4.366164211e+02 6.580378160e+02 2.797357802e+02 4.375965169e+02 1.04 6.584550657e+02 3.739124150e+02 5.744312996e+02 6.587333318e+02 6.589551442e+02 2.282436583e+02 3.959096684e+02 5.984856556e+02 2.524646070e+02 3.967629057e+02 1.06 6.000054920e+02 3.390940240e+02 5.226096898e+02 6.002928552e+02 6.005001599e+02 2.062069706e+02 3.592291447e+02 5.449697307e+02 2.279748624e+02 3.600604136e+02 1.08 5.473463194e+02 3.076570130e+02 4.758633970e+02 5.475670445e+02 5.477155768e+02 1.864189223e+02 3.261473458e+02 4.968105304e+02 2.059510118e+02 3.270102188e+02 1.10 4.997998895e+02 2.792346502e+02 4.337262592e+02 4.999038017e+02 4.999700740e+02 1.687001791e+02 2.963046985e+02 4.533638222e+02 1.861208311e+02 2.971729625e+02 1.12 4.568634203e+02 2.535401247e+02 3.957259754e+02 4.568120338e+02 4.567831560e+02 1.528571758e+02 2.693537558e+02 4.140949020e+02 1.682465508e+02 2.701998999e+02 1.14 4.180307869e+02 2.303058125e+02 3.614445137e+02 4.178262451e+02 4.177075164e+02 1.386887427e+02 2.449525474e+02 3.784797701e+02 1.521211547e+02 2.457584800e+02 1.16 3.827379675e+02 2.092512247e+02 3.304995079e+02 3.824348133e+02 3.822550323e+02 1.259995710e+02 2.228038877e+02 3.460922962e+02 1.375581264e+02 2.235610596e+02 1.18 3.505637163e+02 1.901352394e+02 3.025229925e+02 3.502601055e+02 3.500579617e+02 1.146226153e+02 2.026823940e+02 3.165743661e+02 1.243996091e+02 2.034124348e+02 1.20 3.211651989e+02 1.727662856e+02 2.771353198e+02 3.209596362e+02 3.207818577e+02 1.044055004e+02 1.844060671e+02 2.896507978e+02 1.125009203e+02 1.851249647e+02 1.22 2.942921893e+02 1.569844129e+02 2.539333332e+02 2.942318429e+02 2.941217860e+02 9.515240643e+01 1.677830063e+02 2.650970190e+02 1.017128399e+02 1.685105868e+02 1.24 2.697568463e+02 1.426402579e+02 2.326113241e+02 2.698308922e+02 2.698114373e+02 8.671667161e+01 1.526427346e+02 2.427196707e+02 9.191280080e+01 1.534049629e+02 1.26 2.473743639e+02 1.295703219e+02 2.129651141e+02 2.475340308e+02 2.475984811e+02 7.899012672e+01 1.388472573e+02 2.223187576e+02 8.300242786e+01 1.396621542e+02 1.28 2.269487202e+02 1.176252991e+02 1.948806253e+02 2.271491921e+02 2.272763994e+02 7.191031501e+01 1.262846334e+02 2.037174976e+02 7.490911349e+01 1.271542462e+02 1.30 2.082987230e+02 1.066917756e+02 1.782857811e+02 2.085088154e+02 2.086775119e+02 6.544233430e+01 1.148502750e+02 1.867508171e+02 6.756578081e+01 1.157753283e+02 1.32 1.912635741e+02 9.668890559e+01 1.630889800e+02 1.914574701e+02 1.916450634e+02 5.955378960e+01 1.044322115e+02 1.712512509e+02 6.089012622e+01 1.054236737e+02 1.34 1.756967514e+02 8.753568835e+01 1.491842326e+02 1.758458716e+02 1.760243763e+02 5.421165311e+01 9.492281431e+01 1.570467716e+02 5.479171442e+01 9.600040328e+01 1.36 1.614370595e+02 7.914835416e+01 1.364601480e+02 1.615212723e+02 1.616622723e+02 4.937290275e+01 8.620563707e+01 1.439838105e+02 4.922916718e+01 8.740571213e+01 1.38 1.483222793e+02 7.145300816e+01 1.248056160e+02 1.483373032e+02 1.484206673e+02 4.498491750e+01 7.820016671e+01 1.319393956e+02 4.417552485e+01 7.954351776e+01 1.40 1.361931150e+02 6.439302355e+01 1.141206750e+02 1.361533425e+02 1.361769145e+02 4.099424019e+01 7.085258464e+01 1.208169687e+02 3.959980836e+01 7.229108069e+01 1.42 1.249411397e+02 5.792580673e+01 1.043092570e+02 1.248743372e+02 1.248494746e+02 3.735083859e+01 6.410672555e+01 1.105458359e+02 3.546829944e+01 6.556172056e+01 1.44 1.145247354e+02 5.201502261e+01 9.529007764e+01 1.144518146e+02 1.143917109e+02 3.400903240e+01 5.790704160e+01 1.010780737e+02 3.174154255e+01 5.933351633e+01 1.46 1.049071787e+02 4.660921808e+01 8.698530614e+01 1.048339732e+02 1.047474676e+02 3.092316129e+01 5.219690441e+01 9.235469508e+01 2.837529635e+01 5.358632220e+01 1.48 9.603815837e+01 4.165706066e+01 7.932420516e+01 9.595922577e+01 9.585316952e+01 2.805143498e+01 4.692996889e+01 8.431491945e+01 2.532873611e+01 4.829772249e+01 1.50 8.785570018e+01 3.711114425e+01 7.224311886e+01 8.776993604e+01 8.765279988e+01 2.536468259e+01 4.208296728e+01 7.689581406e+01 2.257143286e+01 4.344454870e+01 1.52 8.029768369e+01 3.293030157e+01 6.569361604e+01 8.021088368e+01 8.009335818e+01 2.285397080e+01 3.764177853e+01 7.003901260e+01 2.007824047e+01 3.900477044e+01 1.54 7.331135302e+01 2.908397826e+01 5.964162654e+01 7.323125686e+01 7.312436189e+01 2.052048079e+01 3.358856228e+01 6.369096004e+01 1.782379118e+01 3.496250793e+01 1.56 6.684387700e+01 2.554703555e+01 5.405504197e+01 6.677911410e+01 6.669439528e+01 1.836327545e+01 2.990328348e+01 5.780294191e+01 1.578060849e+01 3.129830001e+01 1.58 6.084364209e+01 2.230325180e+01 4.889737951e+01 6.080233623e+01 6.074971510e+01 1.637712924e+01 2.655357358e+01 5.233558739e+01 1.391967732e+01 2.798877524e+01 1.60 5.526410936e+01 1.934347737e+01 4.412524671e+01 5.525576858e+01 5.524289569e+01 1.455095601e+01 2.350547594e+01 4.725828371e+01 1.221236021e+01 2.500586411e+01 1.62 5.007191780e+01 1.664532911e+01 3.970585149e+01 5.010296946e+01 5.013353674e+01 1.287425569e+01 2.073185953e+01 4.255021095e+01 1.063436200e+01 2.232185134e+01 1.64 4.524601698e+01 1.419942226e+01 3.560577982e+01 4.531489188e+01 4.538606366e+01 1.133584729e+01 1.820471104e+01 3.819774796e+01 9.178287882e+00 1.990521727e+01 1.66 4.077247726e+01 1.199631546e+01 3.179809537e+01 4.087154234e+01 4.097526319e+01 9.925084307e+00 1.589897972e+01 3.418325577e+01 7.841481537e+00 1.772164383e+01 1.68 3.663952941e+01 1.002172801e+01 2.826755823e+01 3.675657630e+01 3.688215859e+01 8.632105507e+00 1.380022261e+01 3.048535399e+01 6.620284249e+00 1.573720952e+01 1.70 3.282489139e+01 8.259602668e+00 2.499934456e+01 3.294679298e+01 3.308282150e+01 7.448828252e+00 1.189970516e+01 2.707964239e+01 5.507384985e+00 1.391960122e+01 1.72 2.930372689e+01 6.694710263e+00 2.197745342e+01 2.942125582e+01 2.955735684e+01 6.371637104e+00 1.018863367e+01 2.394736545e+01 4.494099622e+00 1.224152957e+01 1.74 2.605387308e+01 5.311131318e+00 1.919255092e+01 2.616166146e+01 2.628863613e+01 5.393363300e+00 8.656499216e+00 2.107346586e+01 3.569954385e+00 1.068392911e+01 1.76 2.306045069e+01 4.087818171e+00 1.663646207e+01 2.315463749e+01 2.326380092e+01 4.507819615e+00 7.290443884e+00 1.844606003e+01 2.728321148e+00 9.243003137e+00 1.78 2.031347239e+01 2.999126689e+00 1.429924075e+01 2.038932311e+01 2.047236533e+01 3.708065864e+00 6.075281371e+00 1.605329774e+01 1.964582069e+00 7.916919952e+00 1.80 1.780292040e+01 2.032382631e+00 1.216803323e+01 1.785443305e+01 1.790454514e+01 2.985722501e+00 4.995042018e+00 1.388106658e+01 1.276502139e+00 6.702085396e+00 1.82 1.551785073e+01 1.173304952e+00 1.023124470e+01 1.553936031e+01 1.555318933e+01 2.333000588e+00 4.034947590e+00 1.191417125e+01 6.601004499e-01 5.591484750e+00 1.84 1.344357123e+01 4.105798607e-01 8.477729014e+00 1.343174428e+01 1.340939183e+01 1.741606780e+00 3.180918920e+00 1.013739944e+01 1.122862763e-01 4.573761012e+00 1.86 1.156047191e+01 -2.671369340e-01 6.900659639e+00 1.151665485e+01 1.146221640e+01 1.207592385e+00 2.416151118e+00 8.534577626e+00 -3.715311785e-01 3.637624407e+00 1.88 9.850782859e+00 -8.641749449e-01 5.494921261e+00 9.779666956e+00 9.699666505e+00 7.291745761e-01 1.727884355e+00 7.090476961e+00 -7.967802266e-01 2.774856600e+00 1.90 8.295633428e+00 -1.386911841e+00 4.253433523e+00 8.204230215e+00 8.106608834e+00 3.052200992e-01 1.105265882e+00 5.787132444e+00 -1.168835730e+00 1.975528779e+00 1.92 6.887561701e+00 -1.841295420e+00 3.169214388e+00 6.782469710e+00 6.673939627e+00 -6.496375709e-02 5.377954097e-01 4.599960196e+00 -1.495265754e+00 1.242184372e+00 1.94 5.617972238e+00 -2.234118214e+00 2.231662817e+00 5.505349931e+00 5.391842527e+00 -3.838800553e-01 1.556464070e-02 3.519595981e+00 -1.780351995e+00 5.766128948e-01 1.96 4.474471180e+00 -2.573474621e+00 1.425605728e+00 4.360165299e+00 4.246996024e+00 -6.564565050e-01 -4.678379541e-01 2.539213409e+00 -2.028769201e+00 -2.126430702e-02 1.98 3.427389643e+00 -2.867939599e+00 7.244950000e-01 3.317136889e+00 3.209133735e+00 -8.933083464e-01 -9.206295194e-01 1.646568586e+00 -2.247696343e+00 -5.609132932e-01 2.00 2.468785426e+00 -3.119616303e+00 1.170814867e-01 2.368256313e+00 2.270195241e+00 -1.097369846e+00 -1.344336373e+00 8.359367866e-01 -2.437372361e+00 -1.045626761e+00 2.02 1.593725902e+00 -3.329529979e+00 -4.082470119e-01 1.508095322e+00 1.424547080e+00 -1.271292946e+00 -1.737803352e+00 1.024129136e-01 -2.598170449e+00 -1.479106894e+00 2.04 7.972731312e-01 -3.498283601e+00 -8.645309905e-01 7.308827676e-01 6.658785691e-01 -1.418175316e+00 -2.101783313e+00 -5.580403668e-01 -2.731267688e+00 -1.864979454e+00 2.06 7.448587351e-02 -3.627229153e+00 -1.263714943e+00 3.057805527e-02 -1.265657160e-02 -1.541080310e+00 -2.434087381e+00 -1.150742848e+00 -2.837927284e+00 -2.206851242e+00 2.08 -5.794063642e-01 -3.720318950e+00 -1.617439394e+00 -5.987552909e-01 -6.178899901e-01 -1.642984406e+00 -2.733666123e+00 -1.677928698e+00 -2.920041373e+00 -2.508147455e+00 2.10 -1.167770142e+00 -3.782659192e+00 -1.934795521e+00 -1.161716259e+00 -1.155629809e+00 -1.726477283e+00 -2.999120599e+00 -2.141174908e+00 -2.979935844e+00 -2.771320556e+00 2.12 -1.694804894e+00 -3.821034673e+00 -2.222469463e+00 -1.663290557e+00 -1.631776155e+00 -1.794324883e+00 -3.229895439e+00 -2.542163863e+00 -3.019870078e+00 -2.999573364e+00 2.14 -2.160035551e+00 -3.840841108e+00 -2.483481838e+00 -2.104979115e+00 -2.049922680e+00 -1.849462763e+00 -3.427361985e+00 -2.881482292e+00 -3.042228796e+00 -3.193406161e+00 2.16 -2.562639148e+00 -3.847530868e+00 -2.720828355e+00 -2.487997782e+00 -2.413356417e+00 -1.894805209e+00 -3.593239806e+00 -3.160923732e+00 -3.049402848e+00 -3.352283055e+00 2.18 -2.903274634e+00 -3.844331185e+00 -2.937596907e+00 -2.814649361e+00 -2.726024089e+00 -1.933205480e+00 -3.728822584e+00 -3.384228205e+00 -3.043225656e+00 -3.476844019e+00 2.20 -3.183575418e+00 -3.833052624e+00 -3.135576813e+00 -3.087461225e+00 -2.991347031e+00 -1.965915177e+00 -3.836663003e+00 -3.556353835e+00 -3.026191872e+00 -3.568721019e+00 2.22 -3.406440820e+00 -3.815717989e+00 -3.320551037e+00 -3.310579236e+00 -3.214717652e+00 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