# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Bonny-G-Pasianot-R-C-Terentyev-D-Malerba-L--Fe-Cr # implementation = 2011--Bonny-G--Fe-Cr--LAMMPS--ipr3 # 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 1.688782554e+03 nan 0.70 nan nan nan nan nan nan nan nan 1.484815606e+03 nan 0.72 nan nan nan nan nan nan nan nan 1.307505568e+03 nan 0.74 nan nan nan nan nan 1.017684967e+03 nan nan 1.153083242e+03 nan 0.76 nan nan nan nan nan 8.985125662e+02 nan nan 1.018335032e+03 nan 0.78 nan nan nan nan nan 7.946376937e+02 nan nan 9.004637904e+02 nan 0.80 nan nan nan nan nan 7.040628052e+02 nan nan 7.972713752e+02 nan 0.82 nan nan nan nan nan 6.248114112e+02 nan nan 7.069179558e+02 nan 0.84 nan nan nan 1.569797409e+03 1.570180473e+03 5.554083341e+02 nan nan 6.274647273e+02 9.674066156e+02 0.86 nan 8.303371477e+02 nan 1.409807915e+03 1.410118077e+03 4.946960235e+02 8.676627519e+02 nan 5.574152473e+02 8.637226607e+02 0.88 nan 7.436991445e+02 nan 1.268274604e+03 1.268403765e+03 4.415816685e+02 7.760223564e+02 nan 4.955498360e+02 7.719994516e+02 0.90 nan 6.666096828e+02 nan 1.142895863e+03 1.142799054e+03 3.950448553e+02 6.947765946e+02 nan 4.408723672e+02 6.908640409e+02 0.92 nan 5.973895476e+02 nan 1.031479166e+03 1.031220269e+03 3.541752635e+02 6.226366304e+02 nan 3.925466282e+02 6.188856655e+02 0.94 nan 5.350860088e+02 nan 9.322985844e+02 9.319963576e+02 3.181752944e+02 5.584172014e+02 nan 3.498118258e+02 5.548972841e+02 0.96 8.441711312e+02 4.790970138e+02 7.386238873e+02 8.439393887e+02 8.436921504e+02 2.864118886e+02 5.011026994e+02 7.693116247e+02 3.120163107e+02 4.980093163e+02 0.98 7.651999722e+02 4.288189566e+02 6.679325445e+02 7.651173325e+02 7.649806018e+02 2.583316630e+02 4.497412253e+02 6.968805593e+02 2.785460526e+02 4.474982719e+02 1.00 6.946320051e+02 3.836856614e+02 6.045390049e+02 6.946977505e+02 6.946845657e+02 2.334589947e+02 4.037593848e+02 6.314306826e+02 2.488908084e+02 4.027196723e+02 1.02 6.308358359e+02 3.430808326e+02 5.471846546e+02 6.310319229e+02 6.311472600e+02 2.111993205e+02 3.624739059e+02 5.719685745e+02 2.224739202e+02 3.626741279e+02 1.04 5.725425076e+02 3.064816072e+02 4.948773333e+02 5.728306499e+02 5.730803978e+02 1.910767957e+02 3.252697857e+02 5.177507550e+02 1.988010658e+02 3.265050658e+02 1.06 5.192808194e+02 2.735309256e+02 4.471515030e+02 5.196097452e+02 5.199589370e+02 1.728389994e+02 2.917410441e+02 4.683405828e+02 1.775644924e+02 2.937882192e+02 1.08 4.706488291e+02 2.438897984e+02 4.035449141e+02 4.709402870e+02 4.712937020e+02 1.562456896e+02 2.615221686e+02 4.233787983e+02 1.585116590e+02 2.641794190e+02 1.10 4.262976586e+02 2.171814664e+02 3.638091642e+02 4.265026063e+02 4.267800284e+02 1.411699487e+02 2.342782564e+02 3.825180050e+02 1.414362626e+02 2.373967702e+02 1.12 3.859124299e+02 1.931635885e+02 3.276650118e+02 3.860060999e+02 3.861515863e+02 1.274722351e+02 2.096984013e+02 3.454053627e+02 1.261551068e+02 2.131943370e+02 1.14 3.491932532e+02 1.715517020e+02 2.948585038e+02 3.491642275e+02 3.491554922e+02 1.150357390e+02 1.875231135e+02 3.116618570e+02 1.124838481e+02 1.913408947e+02 1.16 3.158035505e+02 1.521153256e+02 2.651610122e+02 3.156657154e+02 3.155222247e+02 1.037625322e+02 1.675345726e+02 2.809266591e+02 1.002705575e+02 1.715965913e+02 1.18 2.852606141e+02 1.346530908e+02 2.383150018e+02 2.850715803e+02 2.848577932e+02 9.353999485e+01 1.495357850e+02 2.528563524e+02 8.936833020e+01 1.537001411e+02 1.20 2.573018108e+02 1.190019686e+02 2.140488415e+02 2.571150823e+02 2.568931827e+02 8.426217002e+01 1.333452354e+02 2.272658176e+02 7.963430513e+01 1.374966145e+02 1.22 2.317622047e+02 1.049931162e+02 1.921096380e+02 2.316098719e+02 2.314222482e+02 7.584010951e+01 1.187944689e+02 2.039875067e+02 7.094265216e+01 1.228783277e+02 1.24 2.084835317e+02 9.246295339e+01 1.722506190e+02 2.083779869e+02 2.082485209e+02 6.816964344e+01 1.057104462e+02 1.828619692e+02 6.317128790e+01 1.097436421e+02 1.26 1.873037307e+02 8.126947852e+01 1.542205004e+02 1.872494076e+02 1.871858197e+02 6.112953586e+01 9.394691264e+01 1.637255145e+02 5.618609422e+01 9.797979806e+01 1.28 1.680819809e+02 7.129325881e+01 1.378572690e+02 1.680819541e+02 1.680830312e+02 5.468732716e+01 8.339508998e+01 1.464229643e+02 4.990947636e+01 8.746563985e+01 1.30 1.506741320e+02 6.242517982e+01 1.230173821e+02 1.507255441e+02 1.507832115e+02 4.881810239e+01 7.395410880e+01 1.307896929e+02 4.427584166e+01 7.807829009e+01 1.32 1.349141449e+02 5.456808055e+01 1.095831367e+02 1.350102758e+02 1.351166488e+02 4.349806178e+01 6.552787109e+01 1.166728643e+02 3.922791156e+01 6.969414762e+01 1.34 1.206497416e+02 4.763107962e+01 9.744429032e+01 1.207803480e+02 1.209245841e+02 3.869560534e+01 5.802367531e+01 1.039376214e+02 3.471344317e+01 6.219802089e+01 1.36 1.077560062e+02 4.152563124e+01 8.649903936e+01 1.079071807e+02 1.080722057e+02 3.437688663e+01 5.135650732e+01 9.246565557e+01 3.065963588e+01 5.548763466e+01 1.38 9.612453713e+01 3.616115063e+01 7.664094387e+01 9.627841799e+01 9.644276302e+01 3.049624601e+01 4.543241942e+01 8.215156032e+01 2.700968259e+01 4.947615109e+01 1.40 8.565281766e+01 3.144714022e+01 6.777242146e+01 8.579052060e+01 8.593372883e+01 2.700603722e+01 4.013639744e+01 7.289732585e+01 2.372827306e+01 4.408814010e+01 1.42 7.624418858e+01 2.729918412e+01 5.980522149e+01 7.634873005e+01 7.645484326e+01 2.386191346e+01 3.540412579e+01 6.460454803e+01 2.077983302e+01 3.925277832e+01 1.44 6.777501867e+01 2.364603698e+01 5.266533882e+01 6.783593667e+01 6.789576245e+01 2.102865958e+01 3.118179752e+01 5.716396137e+01 1.813342767e+01 3.485638808e+01 1.46 6.015139143e+01 2.042583063e+01 4.628713188e+01 6.016436346e+01 6.017455678e+01 1.847860570e+01 2.742009910e+01 5.048700184e+01 1.576561116e+01 3.084299310e+01 1.48 5.328794762e+01 1.758825396e+01 4.060718676e+01 5.325481915e+01 5.321763548e+01 1.617157750e+01 2.407401336e+01 4.449773244e+01 1.365612493e+01 2.718042742e+01 1.50 4.710554300e+01 1.509048708e+01 3.556644800e+01 4.703371770e+01 4.695680067e+01 1.408490167e+01 2.110182296e+01 3.912718336e+01 1.178047553e+01 2.384279802e+01 1.52 4.154192758e+01 1.289739495e+01 3.110963931e+01 4.144094744e+01 4.133467209e+01 1.220442519e+01 1.846509293e+01 3.431950661e+01 1.009631395e+01 2.081786812e+01 1.54 3.654797597e+01 1.097792354e+01 2.718474532e+01 3.642865059e+01 3.630485416e+01 1.051787397e+01 1.612373020e+01 3.002510466e+01 8.585169768e+00 1.809547377e+01 1.56 3.208009221e+01 9.304546097e+00 2.374102552e+01 3.195420322e+01 3.182553678e+01 9.011461096e+00 1.403929636e+01 2.619921234e+01 7.231112494e+00 1.566400283e+01 1.58 2.809469860e+01 7.853880080e+00 2.072827869e+01 2.797437795e+01 2.785339992e+01 7.669167674e+00 1.217617501e+01 2.279892520e+01 6.019210952e+00 1.350752278e+01 1.60 2.454203065e+01 6.606173192e+00 1.809433672e+01 2.443819307e+01 2.433539435e+01 6.472979586e+00 1.050591999e+01 1.978020039e+01 4.935817664e+00 1.159813280e+01 1.62 2.137643930e+01 5.542212614e+00 1.578983456e+01 2.129747300e+01 2.122044520e+01 5.406821095e+00 9.000767708e+00 1.710289796e+01 3.968440915e+00 9.907574055e+00 1.64 1.855822357e+01 4.620395642e+00 1.377162787e+01 1.850962395e+01 1.846311801e+01 4.458298045e+00 7.636847872e+00 1.473482951e+01 3.103779470e+00 8.408213825e+00 1.66 1.605527050e+01 3.792324921e+00 1.200069903e+01 1.603953449e+01 1.602554186e+01 3.615626617e+00 6.386494820e+00 1.264961513e+01 2.324521041e+00 7.064502887e+00 1.68 1.384100242e+01 3.044734484e+00 1.044268235e+01 1.385738318e+01 1.387504939e+01 2.866889296e+00 5.241737182e+00 1.082330981e+01 1.625960880e+00 5.861153342e+00 1.70 1.189029922e+01 2.371338138e+00 9.067044194e+00 1.193526264e+01 1.198111610e+01 2.199738435e+00 4.201120627e+00 9.231488625e+00 1.001872784e+00 4.786134028e+00 1.72 1.018031661e+01 1.765590040e+00 7.846307516e+00 1.024787397e+01 1.031590896e+01 1.602726297e+00 3.262176156e+00 7.851425750e+00 4.437480468e-01 3.827864678e+00 1.74 8.691171160e+00 1.221193800e+00 6.754250934e+00 8.773100116e+00 8.855033263e+00 1.065896774e+00 2.420726219e+00 6.661285388e+00 -5.571853395e-02 2.977180027e+00 1.76 7.402830342e+00 7.316898748e-01 5.756812001e+00 7.490632587e+00 7.577987796e+00 5.839304374e-01 1.672255176e+00 5.638724338e+00 -5.019101263e-01 2.226017774e+00 1.78 6.293626410e+00 2.907603727e-01 4.832803090e+00 6.379620676e+00 6.464911567e+00 1.534943451e-01 1.011501456e+00 4.763136069e+00 -8.974360839e-01 1.565767342e+00 1.80 5.342037092e+00 -1.088655118e-01 3.967452662e+00 5.419778031e+00 5.496839296e+00 -2.283083721e-01 4.298032488e-01 4.000165480e+00 -1.244102718e+00 9.861945321e-01 1.82 4.525523920e+00 -4.881649790e-01 3.163657236e+00 4.590215884e+00 4.654438832e+00 -5.639667925e-01 -8.060774432e-02 3.322712655e+00 -1.545117165e+00 4.760243635e-01 1.84 3.806890929e+00 -8.512008046e-01 2.424758808e+00 3.855339957e+00 3.903601328e+00 -8.554882245e-01 -5.268049078e-01 2.716161834e+00 -1.805037520e+00 2.445563597e-02 1.86 3.165747807e+00 -1.198582031e+00 1.753681783e+00 3.196166160e+00 3.226646464e+00 -1.104916617e+00 -9.154512176e-01 2.168121763e+00 -2.028471446e+00 -3.778597721e-01 1.88 2.589653915e+00 -1.530033559e+00 1.151093237e+00 2.601868751e+00 2.614295883e+00 -1.315688763e+00 -1.252422471e+00 1.669020235e+00 -2.219995347e+00 -7.371954408e-01 1.90 2.066246017e+00 -1.845107985e+00 6.166420701e-01 2.061841091e+00 2.057694795e+00 -1.491373240e+00 -1.545483379e+00 1.210520919e+00 -2.383211538e+00 -1.059054277e+00 1.92 1.585114495e+00 -2.141209698e+00 1.496369734e-01 1.567112438e+00 1.549349345e+00 -1.635400026e+00 -1.804951304e+00 7.884854574e-01 -2.520497214e+00 -1.347485251e+00 1.94 1.140992882e+00 -2.414974814e+00 -2.536415590e-01 1.113201613e+00 1.085596099e+00 -1.750972083e+00 -2.034436283e+00 4.009145598e-01 -2.633984363e+00 -1.605199938e+00 1.96 7.312647350e-01 -2.662860065e+00 -6.001014412e-01 6.975488354e-01 6.639426716e-01 -1.841909625e+00 -2.236481744e+00 3.146190891e-02 -2.725924311e+00 -1.834649290e+00 1.98 3.537644829e-01 -2.881407929e+00 -8.987315680e-01 3.174650390e-01 2.811876883e-01 -1.912961188e+00 -2.413182955e+00 -3.329619949e-01 -2.798362660e+00 -2.038061117e+00 2.00 6.801822270e-03 -3.069776602e+00 -1.158439967e+00 -2.935095401e-02 -6.555669909e-02 -1.968754199e+00 -2.566441338e+00 -6.880322146e-01 -2.853185627e+00 -2.217277776e+00 2.02 -3.319044780e-01 -3.232915729e+00 -1.401007725e+00 -3.658454122e-01 -3.998791736e-01 -2.020793554e+00 -2.705101753e+00 -1.036495019e+00 -2.897526205e+00 -2.384025781e+00 2.04 -6.791602692e-01 -3.375438051e+00 -1.642751417e+00 -7.094211950e-01 -7.397810860e-01 -2.078202977e+00 -2.835920996e+00 -1.379687032e+00 -2.937606182e+00 -2.547110255e+00 2.06 -1.028149269e+00 -3.499217648e+00 -1.881974339e+00 -1.053663588e+00 -1.079260439e+00 -2.139985573e+00 -2.957085135e+00 -1.711158455e+00 -2.973414492e+00 -2.703460962e+00 2.08 -1.372255318e+00 -3.606842892e+00 -2.116581778e+00 -1.392314909e+00 -1.412429202e+00 -2.204583702e+00 -3.067458759e+00 -2.024839382e+00 -3.004921908e+00 -2.850066735e+00 2.10 -1.705042070e+00 -3.700260820e+00 -2.344518383e+00 -1.719308661e+00 -1.733601902e+00 -2.270452185e+00 -3.166923212e+00 -2.315405732e+00 -3.032433720e+00 -2.983969046e+00 2.12 -2.020178404e+00 -3.781196233e+00 -2.563361718e+00 -2.028699782e+00 -2.037229790e+00 -2.336047848e+00 -3.255513235e+00 -2.577748213e+00 -3.056327871e+00 -3.102246702e+00 2.14 -2.311431129e+00 -3.851086786e+00 -2.770484633e+00 -2.314692254e+00 -2.317954757e+00 -2.399840688e+00 -3.333204710e+00 -2.807681297e+00 -3.076711410e+00 -3.202278108e+00 2.16 -2.574105492e+00 -3.910365537e+00 -2.963288663e+00 -2.572934343e+00 -2.571763199e+00 -2.460300409e+00 -3.400029634e+00 -3.004489527e+00 -3.093276749e+00 -3.282961303e+00 2.18 -2.805754381e+00 -3.958919474e+00 -3.139302513e+00 -2.801076293e+00 -2.796398206e+00 -2.515880111e+00 -3.456143508e+00 -3.170804586e+00 -3.105698966e+00 -3.344242990e+00 2.20 -3.004304307e+00 -3.996456992e+00 -3.296725456e+00 -2.997102720e+00 -2.989901133e+00 -2.565008819e+00 -3.501630668e+00 -3.309630000e+00 -3.113608188e+00 -3.386222952e+00 2.22 -3.168913724e+00 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