# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2013--Bonny-G-Castin-N-Bullens-J-et-al--Fe-W # implementation = 2013--Bonny-G--Fe-W--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r Fe Fe Fe W W W 0.02 3.996608672e+05 2.235320378e+03 3.074008952e+03 0.04 1.680231913e+05 2.170156451e+03 2.959498442e+03 0.06 9.586284411e+04 2.106273645e+03 2.848970490e+03 0.08 6.233255410e+04 2.043659154e+03 2.742287808e+03 0.10 4.364782543e+04 1.982300175e+03 2.639317933e+03 0.12 3.206734972e+04 1.922183901e+03 2.539933053e+03 0.14 2.436804534e+04 1.863297530e+03 2.444009848e+03 0.16 1.898824235e+04 1.805628254e+03 2.351429334e+03 0.18 1.508773793e+04 1.749163271e+03 2.262076707e+03 0.20 1.217813717e+04 1.693889775e+03 2.175841203e+03 0.22 9.958112402e+03 1.639794961e+03 2.092615949e+03 0.24 8.232767520e+03 1.586866024e+03 2.012297831e+03 0.26 6.871149739e+03 1.535090160e+03 1.934787361e+03 0.28 5.782479787e+03 1.484454564e+03 1.859988548e+03 0.30 4.902175189e+03 1.434946431e+03 1.787808776e+03 0.32 4.183279133e+03 1.386552957e+03 1.718158685e+03 0.34 3.591008852e+03 1.339262657e+03 1.650952052e+03 0.36 3.099183350e+03 1.293065877e+03 1.586105687e+03 0.38 2.687832558e+03 1.247949881e+03 1.523539319e+03 0.40 2.341532830e+03 1.203901793e+03 1.463175496e+03 0.42 2.048242305e+03 1.160908735e+03 1.404939483e+03 0.44 1.798467892e+03 1.118957830e+03 1.348759167e+03 0.46 1.584659888e+03 1.078036201e+03 1.294564960e+03 0.48 1.400765893e+03 1.038130969e+03 1.242289716e+03 0.50 1.241898024e+03 9.992292561e+02 1.191868634e+03 0.52 1.104081881e+03 9.613181847e+02 1.143239182e+03 0.54 9.840652705e+02 9.243848758e+02 1.096341013e+03 0.56 8.791711373e+02 8.884164503e+02 1.051115886e+03 0.58 7.871835284e+02 8.534000292e+02 1.007507591e+03 0.60 7.062584982e+02 8.193227327e+02 9.654618752e+02 0.62 6.348539989e+02 7.861716812e+02 9.249263734e+02 0.64 5.716743479e+02 7.539339943e+02 8.858505398e+02 0.66 5.156259682e+02 7.225967917e+02 8.481855821e+02 0.68 4.657819076e+02 6.921471923e+02 8.118843978e+02 0.70 4.213532418e+02 6.625723151e+02 7.769015135e+02 0.72 3.816659045e+02 6.338592783e+02 7.431930253e+02 0.74 3.461418218e+02 6.059952001e+02 7.107165424e+02 0.76 3.142834811e+02 5.789671979e+02 6.794311314e+02 0.78 2.856612502e+02 5.527623891e+02 6.492972640e+02 0.80 2.599029128e+02 5.273678903e+02 6.202767650e+02 0.82 2.366849972e+02 5.027708180e+02 5.923327635e+02 0.84 2.157255617e+02 4.789582879e+02 5.654296451e+02 0.86 1.967781690e+02 4.559174155e+02 5.395330055e+02 0.88 1.796268353e+02 4.336353156e+02 5.146096068e+02 0.90 1.640817811e+02 4.120991027e+02 4.906273341e+02 0.92 1.499758431e+02 3.912958905e+02 4.675551548e+02 0.94 1.371614360e+02 3.712127925e+02 4.453630782e+02 0.96 1.255079690e+02 3.518369212e+02 4.240221176e+02 0.98 1.148996444e+02 3.331553890e+02 4.035042530e+02 1.00 1.052327271e+02 3.151553073e+02 3.837823957e+02 1.02 9.631656738e+01 2.978237871e+02 3.648303534e+02 1.04 8.800744353e+01 2.811479386e+02 3.466227975e+02 1.06 8.027725248e+01 2.651148714e+02 3.291352308e+02 1.08 7.309860856e+01 2.497116944e+02 3.123439567e+02 1.10 6.644376815e+01 2.349255158e+02 2.962260495e+02 1.12 6.028490887e+01 2.207434430e+02 2.807593259e+02 1.14 5.459437295e+01 2.071525827e+02 2.659223170e+02 1.16 4.934487631e+01 1.941400408e+02 2.516942421e+02 1.18 4.450968577e+01 1.816929223e+02 2.380549824e+02 1.20 4.006276642e+01 1.697983314e+02 2.249850572e+02 1.22 3.597890169e+01 1.584433716e+02 2.124655993e+02 1.24 3.223378852e+01 1.476151452e+02 2.004783321e+02 1.26 2.880411002e+01 1.373007538e+02 1.890055480e+02 1.28 2.566758818e+01 1.274872981e+02 1.780300864e+02 1.30 2.280301868e+01 1.181618776e+02 1.675353138e+02 1.32 2.019029035e+01 1.093115911e+02 1.575051036e+02 1.34 1.781039108e+01 1.009235362e+02 1.479238171e+02 1.36 1.564540228e+01 9.298480973e+01 1.387762853e+02 1.38 1.367848375e+01 8.548250722e+01 1.300477911e+02 1.40 1.189385043e+01 7.840372334e+01 1.217240524e+02 1.42 1.027674272e+01 7.173555168e+01 1.137912056e+02 1.44 8.813391534e+00 6.546508479e+01 1.062357899e+02 1.46 7.490979487e+00 5.957941422e+01 9.904473194e+01 1.48 6.297599089e+00 5.406563050e+01 9.220533145e+01 1.50 5.222208971e+00 4.891082315e+01 8.570524699e+01 1.52 4.254588906e+00 4.410208076e+01 7.953248244e+01 1.54 3.385294315e+00 3.962649100e+01 7.367537395e+01 1.56 2.605610831e+00 3.547114071e+01 6.812257742e+01 1.58 1.907509397e+00 3.162311591e+01 6.286305640e+01 1.60 1.283602300e+00 2.806950198e+01 5.788607050e+01 1.62 7.271004456e-01 2.479738370e+01 5.318116416e+01 1.64 2.317721347e-01 2.179384539e+01 4.873815595e+01 1.66 -2.080964829e-01 1.904597111e+01 4.454712818e+01 1.68 -5.977391289e-01 1.654084482e+01 4.059841699e+01 1.70 -9.419452052e-01 1.426555056e+01 3.688260275e+01 1.72 -1.245093633e+00 1.220717275e+01 3.339050088e+01 1.74 -1.511184700e+00 1.035279648e+01 3.011315297e+01 1.76 -1.743869918e+00 8.689507791e+00 2.704181831e+01 1.78 -1.946479913e+00 7.204394071e+00 2.416796569e+01 1.80 -2.122050401e+00 5.884544485e+00 2.148326554e+01 1.82 -2.273346284e+00 4.717050427e+00 1.897958237e+01 1.84 -2.402883957e+00 3.689006049e+00 1.664896750e+01 1.86 -2.512951881e+00 2.787508835e+00 1.448365212e+01 1.88 -2.605629515e+00 1.999660233e+00 1.247604052e+01 1.90 -2.682804687e+00 1.312566348e+00 1.061870369e+01 1.92 -2.746189483e+00 7.133386845e-01 8.904373136e+00 1.94 -2.797334761e+00 1.890949551e-01 7.325934903e+00 1.96 -2.837643351e+00 -2.730400701e-01 5.876423884e+00 1.98 -2.868382059e+00 -6.859336581e-01 4.549018331e+00 2.00 -2.890692128e+00 -1.062444179e+00 3.337034590e+00 2.02 -2.909130334e+00 -1.413415180e+00 2.233922047e+00 2.04 -2.927285039e+00 -1.741659792e+00 1.233258271e+00 2.06 -2.944754947e+00 -2.047974305e+00 3.287443595e-01 2.08 -2.961128904e+00 -2.333142091e+00 -4.857995360e-01 2.10 -2.975985364e+00 -2.597932595e+00 -1.216438498e+00 2.12 -2.988891464e+00 -2.843100347e+00 -1.869126959e+00 2.14 -2.999402152e+00 -3.069384031e+00 -2.449712654e+00 2.16 -3.007059346e+00 -3.277505586e+00 -2.963940406e+00 2.18 -3.011391169e+00 -3.468169393e+00 -3.417455759e+00 2.20 -3.011911233e+00 -3.642061512e+00 -3.815808462e+00 2.22 -3.008310240e+00 -3.799849015e+00 -4.164455812e+00 2.24 -3.001032063e+00 -3.942179379e+00 -4.468765854e+00 2.26 -2.990696585e+00 -4.069679959e+00 -4.734020453e+00 2.28 -2.977907013e+00 -4.182957516e+00 -4.965418231e+00 2.30 -2.963249453e+00 -4.282597779e+00 -5.168077396e+00 2.32 -2.947202106e+00 -4.369165022e+00 -5.346478423e+00 2.34 -2.929863622e+00 -4.443201602e+00 -5.502786671e+00 2.36 -2.911223824e+00 -4.505227422e+00 -5.638534835e+00 2.38 -2.891253515e+00 -4.555738611e+00 -5.755185330e+00 2.40 -2.869903693e+00 -4.595178098e+00 -5.854132562e+00 2.42 -2.847119740e+00 -4.623966404e+00 -5.936705100e+00 2.44 -2.822893445e+00 -4.642676769e+00 -6.004167762e+00 2.46 -2.797230028e+00 -4.651923539e+00 -6.057723603e+00 2.48 -2.770134764e+00 -4.652321098e+00 -6.098515821e+00 2.50 -2.741612992e+00 -4.644483870e+00 -6.127629582e+00 2.52 -2.711707436e+00 -4.629026322e+00 -6.146093762e+00 2.54 -2.680610192e+00 -4.606562961e+00 -6.154882612e+00 2.56 -2.648550746e+00 -4.577708340e+00 -6.154917353e+00 2.58 -2.615758647e+00 -4.543077059e+00 -6.147067701e+00 2.60 -2.582463506e+00 -4.503283765e+00 -6.132153319e+00 2.62 -2.548847289e+00 -4.458943155e+00 -6.110945208e+00 2.64 -2.514901187e+00 -4.410669975e+00 -6.084167036e+00 2.66 -2.480568747e+00 -4.359079030e+00 -6.052496405e+00 2.68 -2.445793583e+00 -4.304785175e+00 -6.016566061e+00 2.70 -2.410519381e+00 -4.248403330e+00 -5.976965052e+00 2.72 -2.374704063e+00 -4.190548467e+00 -5.934239825e+00 2.74 -2.338362299e+00 -4.131835631e+00 -5.888895286e+00 2.76 -2.301523000e+00 -4.072835470e+00 -5.841373577e+00 2.78 -2.264215154e+00 -4.013731774e+00 -5.791977005e+00 2.80 -2.226467827e+00 -3.954509181e+00 -5.740951449e+00 2.82 -2.188303297e+00 -3.895150755e+00 -5.688518761e+00 2.84 -2.149716428e+00 -3.835639641e+00 -5.634876785e+00 2.86 -2.110695301e+00 -3.775959069e+00 -5.580199340e+00 2.88 -2.071228086e+00 -3.716092357e+00 -5.524636237e+00 2.90 -2.031303048e+00 -3.656022913e+00 -5.468313265e+00 2.92 -1.990908545e+00 -3.595734245e+00 -5.411332201e+00 2.94 -1.950033040e+00 -3.535209963e+00 -5.353770801e+00 2.96 -1.908665102e+00 -3.474433792e+00 -5.295682810e+00 2.98 -1.866793415e+00 -3.413389572e+00 -5.237097956e+00 3.00 -1.824406762e+00 -3.352061249e+00 -5.178021944e+00 3.02 -1.781511557e+00 -3.290432937e+00 -5.118436475e+00 3.04 -1.738184208e+00 -3.228488842e+00 -5.058299226e+00 3.06 -1.694518783e+00 -3.166213372e+00 -4.997543854e+00 3.08 -1.650609443e+00 -3.103591034e+00 -4.936080010e+00 3.10 -1.606550553e+00 -3.040606567e+00 -4.873793326e+00 3.12 -1.562436619e+00 -2.977244883e+00 -4.810545411e+00 3.14 -1.518362304e+00 -2.913507142e+00 -4.746173860e+00 3.16 -1.474422486e+00 -2.849439146e+00 -4.680492259e+00 3.18 -1.430712252e+00 -2.785094539e+00 -4.613290179e+00 3.20 -1.387326899e+00 -2.720527203e+00 -4.544333164e+00 3.22 -1.344361772e+00 -2.655791096e+00 -4.473362744e+00 3.24 -1.301911722e+00 -2.590939710e+00 -4.400096436e+00 3.26 -1.260071578e+00 -2.526026525e+00 -4.324580021e+00 3.28 -1.218936307e+00 -2.461105183e+00 -4.248725098e+00 3.30 -1.178601042e+00 -2.396229510e+00 -4.172870176e+00 3.32 -1.139139980e+00 -2.331453568e+00 -4.097015255e+00 3.34 -1.100542912e+00 -2.266831592e+00 -4.021160334e+00 3.36 -1.062778586e+00 -2.202417923e+00 -3.945305414e+00 3.38 -1.025815793e+00 -2.138266946e+00 -3.869450494e+00 3.40 -9.896237379e-01 -2.074433535e+00 -3.793595574e+00 3.42 -9.541725528e-01 -2.010973657e+00 -3.717740655e+00 3.44 -9.194309530e-01 -1.947941588e+00 -3.641885740e+00 3.46 -8.853684135e-01 -1.885392504e+00 -3.566030831e+00 3.48 -8.519574694e-01 -1.823385219e+00 -3.490175929e+00 3.50 -8.191638051e-01 -1.761969642e+00 -3.414321029e+00 3.52 -7.869648040e-01 -1.701192644e+00 -3.338466120e+00 3.54 -7.553221532e-01 -1.641065418e+00 -3.262611185e+00 3.56 -7.242201767e-01 -1.581625394e+00 -3.186756219e+00 3.58 -6.936091592e-01 -1.522869451e+00 -3.110901301e+00 3.60 -6.634973727e-01 -1.464863555e+00 -3.035046465e+00 3.62 -6.337909800e-01 -1.407551962e+00 -2.959191607e+00 3.64 -6.045279260e-01 -1.351035956e+00 -2.883336599e+00 3.66 -5.754948644e-01 -1.295117433e+00 -2.807481606e+00 3.68 -5.460535627e-01 -1.239092001e+00 -2.731626913e+00 3.70 -5.176581543e-01 -1.184748437e+00 -2.655772022e+00 3.72 -4.914434989e-01 -1.133485254e+00 -2.579916775e+00 3.74 -4.686142233e-01 -1.086744872e+00 -2.504062304e+00 3.76 -4.461774947e-01 -1.040957504e+00 -2.428207383e+00 3.78 -4.208723047e-01 -9.922340518e-01 -2.352352020e+00 3.80 -3.911725851e-01 -9.387532231e-01 -2.276498094e+00 3.82 -3.567706105e-01 -8.801443537e-01 -2.200641817e+00 3.84 -3.180979307e-01 -8.169196003e-01 -2.124788406e+00 3.86 -2.779579687e-01 -7.524152439e-01 -2.048932137e+00 3.88 -2.389363180e-01 -6.897059595e-01 -1.973078471e+00 3.90 -2.026034524e-01 -6.306288803e-01 -1.897222032e+00 3.92 -1.698088834e-01 -5.761551006e-01 -1.821368690e+00 3.94 -1.409067965e-01 -5.266620748e-01 -1.745508216e+00 3.96 -1.159254333e-01 -4.821451565e-01 -1.669660440e+00 3.98 -9.469095059e-02 -4.423459325e-01 -1.593783442e+00 4.00 -7.691506939e-02 -4.068955362e-01 -1.517958816e+00 4.02 -6.225449697e-02 -3.753085032e-01 -1.442024861e+00 4.04 -5.034888703e-02 -3.471507052e-01 -1.366161434e+00 4.06 -4.084298082e-02 -3.218018806e-01 -1.289632283e+00 4.08 -3.339755437e-02 -2.986000764e-01 -1.211411348e+00 4.10 -2.769288039e-02 -2.780287528e-01 -1.135821484e+00 4.12 -2.342759863e-02 -2.605142953e-01 -1.066809166e+00 4.14 -2.031517579e-02 -2.457812807e-01 -1.004891455e+00 4.16 -1.807952481e-02 -2.307506276e-01 -9.371623349e-01 4.18 -1.645084440e-02 -2.131593041e-01 -8.545698145e-01 4.20 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