# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Al # implementation = 2025--Sharifi-H--Fe-Al--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 2025-07-01 r Fe Fe Al Fe Al Al 0.02 4.000875199e+05 2.028024502e+05 1.028140289e+05 0.04 1.675325584e+05 8.584085000e+04 4.400192354e+04 0.06 9.548852264e+04 4.936318063e+04 2.553665024e+04 0.08 6.204120064e+04 3.232367674e+04 1.685684394e+04 0.10 4.341559740e+04 2.278275139e+04 1.196920789e+04 0.12 3.187892766e+04 1.684306018e+04 8.910587048e+03 0.14 2.421338265e+04 1.287702204e+04 6.858160167e+03 0.16 1.886035540e+04 1.009382831e+04 5.410802380e+03 0.18 1.498155631e+04 8.067057049e+03 4.351605415e+03 0.20 1.208985465e+04 6.548390039e+03 3.553960781e+03 0.22 9.884764039e+03 5.384363528e+03 2.939466088e+03 0.24 8.171982361e+03 4.475557262e+03 2.457234689e+03 0.26 6.820996645e+03 3.755053002e+03 2.072950668e+03 0.28 5.741359459e+03 3.176366243e+03 1.762727048e+03 0.30 4.868749574e+03 2.706350393e+03 1.509490653e+03 0.32 4.156420575e+03 2.320842045e+03 1.300762017e+03 0.34 3.569764456e+03 2.001891765e+03 1.127243071e+03 0.36 3.082750729e+03 1.735949605e+03 9.818915000e+02 0.38 2.675527836e+03 1.512642170e+03 8.592966724e+02 0.40 2.332771206e+03 1.323929610e+03 7.552492328e+02 0.42 2.042522934e+03 1.163512730e+03 6.664381665e+02 0.44 1.795360987e+03 1.026407778e+03 5.902332895e+02 0.46 1.583796014e+03 9.086370674e+02 5.245267649e+02 0.48 1.401827125e+03 8.070005933e+02 4.676158915e+02 0.50 1.244610302e+03 7.189050797e+02 4.181151742e+02 0.52 1.108208636e+03 6.422348238e+02 3.748897255e+02 0.54 9.894020459e+02 5.752529788e+02 3.370042203e+02 0.56 8.855409446e+02 5.165253750e+02 3.036833835e+02 0.58 7.944329653e+02 4.648613427e+02 2.742811966e+02 0.60 7.142544237e+02 4.192672884e+02 2.482566582e+02 0.62 6.434806809e+02 3.789100455e+02 2.251545792e+02 0.64 5.808310654e+02 3.430877814e+02 2.045902836e+02 0.66 5.252249402e+02 3.112067049e+02 1.862373133e+02 0.68 4.757465247e+02 2.827623474e+02 1.698175110e+02 0.70 4.316165687e+02 2.573244374e+02 1.550929773e+02 0.72 3.921693794e+02 2.345245900e+02 1.418595005e+02 0.74 3.568341505e+02 2.140462684e+02 1.299411797e+02 0.76 3.251196896e+02 1.956165468e+02 1.191859969e+02 0.78 2.966018623e+02 1.789993166e+02 1.094621533e+02 0.80 2.709132492e+02 1.639896750e+02 1.006550318e+02 0.82 2.477345700e+02 1.504092581e+02 9.266466413e+01 0.84 2.267875477e+02 1.381023493e+02 8.540361118e+01 0.86 2.078289608e+02 1.269326260e+02 7.879518652e+01 0.88 1.906456484e+02 1.167804234e+02 7.277195764e+01 0.90 1.750503133e+02 1.075404289e+02 6.727448037e+01 0.92 1.608779817e+02 9.911973518e+01 6.225022684e+01 0.94 1.479829998e+02 9.143618427e+01 5.765267227e+01 0.96 1.362364852e+02 8.441696127e+01 5.344048899e+01 0.98 1.255246901e+02 7.799739334e+01 4.956436999e+01 1.00 1.154488517e+02 7.211992011e+01 4.596041709e+01 1.02 1.053619247e+02 6.673321141e+01 4.261633517e+01 1.04 9.551484895e+01 6.185287306e+01 3.952021508e+01 1.06 8.610845183e+01 5.917135765e+01 3.665791631e+01 1.08 7.726883824e+01 5.860707937e+01 3.401414415e+01 1.10 6.906694180e+01 5.925775266e+01 3.157322160e+01 1.12 6.153357747e+01 6.047953731e+01 2.931962957e+01 1.14 5.467097347e+01 6.182689377e+01 2.723837337e+01 1.16 4.846155540e+01 6.300440490e+01 2.531521915e+01 1.18 4.287457436e+01 6.382887090e+01 2.353683447e+01 1.20 3.787106516e+01 6.419961967e+01 2.189085907e+01 1.22 3.340750793e+01 6.407540918e+01 2.036592532e+01 1.24 2.943848831e+01 6.345662269e+01 1.895164386e+01 1.26 2.591859236e+01 6.237165361e+01 1.763856548e+01 1.28 2.280371524e+01 6.086662416e+01 1.641812772e+01 1.30 2.005192865e+01 5.899773249e+01 1.528259287e+01 1.32 1.762401721e+01 5.682565473e+01 1.422498140e+01 1.34 1.548377063e+01 5.441155228e+01 1.323900452e+01 1.36 1.359809925e+01 5.181431401e+01 1.231899820e+01 1.38 1.193702262e+01 4.908874473e+01 1.145985982e+01 1.40 1.047357218e+01 4.628446650e+01 1.065698888e+01 1.42 9.183636983e+00 4.344534969e+01 9.906232158e+00 1.44 8.045772174e+00 4.060933173e+01 9.203833482e+00 1.46 7.040990280e+00 3.780850374e+01 8.546388034e+00 1.48 6.152545446e+00 3.506939028e+01 7.930801617e+00 1.50 5.365719107e+00 3.241335822e+01 7.354254837e+00 1.52 4.667613481e+00 2.985708888e+01 6.814171068e+00 1.54 4.046955723e+00 2.741308459e+01 6.308188170e+00 1.56 3.493915675e+00 2.509018141e+01 5.834133729e+00 1.58 2.999938413e+00 2.289404873e+01 5.390003498e+00 1.60 2.557591451e+00 2.082766397e+01 4.973942613e+00 1.62 2.160426420e+00 1.889175248e+01 4.584229366e+00 1.64 1.802855806e+00 1.708518863e+01 4.219261192e+00 1.66 1.480043775e+00 1.540535596e+01 3.877542563e+00 1.68 1.187808857e+00 1.384846553e+01 3.557674605e+00 1.70 9.225379902e-01 1.240983433e+01 3.258346158e+00 1.72 6.811110059e-01 1.108412535e+01 2.978326078e+00 1.74 4.608346532e-01 9.865552153e+00 2.716456633e+00 1.76 2.593849439e-01 8.748050969e+00 2.471647785e+00 1.78 7.475703760e-02 7.725423545e+00 2.242872253e+00 1.80 -9.477821362e-02 6.791453859e+00 2.029161228e+00 1.82 -2.507119663e-01 5.940001899e+00 1.829600616e+00 1.84 -3.943299262e-01 5.165077415e+00 1.643327737e+00 1.86 -5.267400961e-01 4.460896470e+00 1.469528406e+00 1.88 -6.488966099e-01 3.821923236e+00 1.307434306e+00 1.90 -7.616215339e-01 3.242899437e+00 1.156320630e+00 1.92 -8.656229785e-01 2.718863438e+00 1.015503926e+00 1.94 -9.615105543e-01 2.245160769e+00 8.843401035e-01 1.96 -1.049808673e+00 1.817447814e+00 7.622226007e-01 1.98 -1.130969246e+00 1.431689889e+00 6.485806461e-01 2.00 -1.205397424e+00 1.084155006e+00 5.428776241e-01 2.02 -1.273475346e+00 7.714043692e-01 4.446095233e-01 2.04 -1.335565656e+00 4.902870776e-01 3.533039128e-01 2.06 -1.392012550e+00 2.379738629e-01 2.685218271e-01 2.08 -1.443142753e+00 1.190210698e-02 1.898535494e-01 2.10 -1.489266455e+00 -1.902724326e-01 1.169150015e-01 2.12 -1.530678171e+00 -3.706968478e-01 4.934630950e-02 2.14 -1.567657728e+00 -5.313389736e-01 -1.319002562e-02 2.16 -1.600471608e+00 -6.740017373e-01 -7.101185140e-02 2.18 -1.629372933e+00 -8.003362949e-01 -1.244218035e-01 2.20 -1.654601883e+00 -9.118541757e-01 -1.737147306e-01 2.22 -1.676386345e+00 -1.009938466e+00 -2.191897577e-01 2.24 -1.694942531e+00 -1.095854104e+00 -2.611688387e-01 2.26 -1.710475540e+00 -1.170757406e+00 -3.000240883e-01 2.28 -1.723179895e+00 -1.235704858e+00 -3.362155781e-01 2.30 -1.733240035e+00 -1.291661338e+00 -3.703348244e-01 2.32 -1.740830788e+00 -1.339508106e+00 -4.031510392e-01 2.34 -1.746117800e+00 -1.380051371e+00 -4.356546636e-01 2.36 -1.749257955e+00 -1.414033522e+00 -4.690888690e-01 2.38 -1.750399767e+00 -1.442151723e+00 -5.049574059e-01 2.40 -1.749683746e+00 -1.465093311e+00 -5.449960100e-01 2.42 -1.747242762e+00 -1.483605085e+00 -5.910951556e-01 2.44 -1.743202379e+00 -1.498622885e+00 -6.451651469e-01 2.46 -1.737681157e+00 -1.511494494e+00 -7.089415580e-01 2.48 -1.730790474e+00 -1.524319503e+00 -7.837410685e-01 2.50 -1.722634985e+00 -1.540372884e+00 -8.701949729e-01 2.52 -1.713313450e+00 -1.564410902e+00 -9.680076265e-01 2.54 -1.702919020e+00 -1.602295826e+00 -1.075802970e+00 2.56 -1.691539491e+00 -1.658918851e+00 -1.191123260e+00 2.58 -1.679257561e+00 -1.733798915e+00 -1.310619978e+00 2.60 -1.666151070e+00 -1.816950475e+00 -1.430426631e+00 2.62 -1.652293241e+00 -1.891704924e+00 -1.546642136e+00 2.64 -1.637752910e+00 -1.945361052e+00 -1.655810356e+00 2.66 -1.622594755e+00 -1.975857849e+00 -1.755281107e+00 2.68 -1.606879505e+00 -1.988234239e+00 -1.843382926e+00 2.70 -1.590664157e+00 -1.988641691e+00 -1.919404313e+00 2.72 -1.574002173e+00 -1.981688371e+00 -1.983434617e+00 2.74 -1.556943673e+00 -1.970282303e+00 -2.036138115e+00 2.76 -1.539535619e+00 -1.956151969e+00 -2.078526167e+00 2.78 -1.521821993e+00 -1.940314706e+00 -2.111767710e+00 2.80 -1.503843960e+00 -1.923378099e+00 -2.137053077e+00 2.82 -1.485640027e+00 -1.905715291e+00 -2.155508765e+00 2.84 -1.467246196e+00 -1.887563851e+00 -2.168152433e+00 2.86 -1.448696101e+00 -1.869081329e+00 -2.175875743e+00 2.88 -1.430021146e+00 -1.850376754e+00 -2.179447740e+00 2.90 -1.411250628e+00 -1.831528777e+00 -2.179543453e+00 2.92 -1.392411858e+00 -1.812596326e+00 -2.176740408e+00 2.94 -1.373530273e+00 -1.793625011e+00 -2.171522390e+00 2.96 -1.354629540e+00 -1.774651079e+00 -2.164293733e+00 2.98 -1.335731659e+00 -1.755703933e+00 -2.155392202e+00 3.00 -1.316857054e+00 -1.736807785e+00 -2.145100131e+00 3.02 -1.298024664e+00 -1.717982779e+00 -2.133653856e+00 3.04 -1.279252027e+00 -1.699245791e+00 -2.121251587e+00 3.06 -1.260555356e+00 -1.680611007e+00 -2.108059915e+00 3.08 -1.241949621e+00 -1.662090364e+00 -2.094219172e+00 3.10 -1.223448613e+00 -1.643693896e+00 -2.079847840e+00 3.12 -1.205065015e+00 -1.625430002e+00 -2.065046162e+00 3.14 -1.186810466e+00 -1.607305674e+00 -2.049899111e+00 3.16 -1.168695620e+00 -1.589326683e+00 -2.034478842e+00 3.18 -1.150730204e+00 -1.571497733e+00 -2.018846701e+00 3.20 -1.132923072e+00 -1.553822592e+00 -2.003054900e+00 3.22 -1.115282259e+00 -1.536304211e+00 -1.987147899e+00 3.24 -1.097815024e+00 -1.518944817e+00 -1.971163563e+00 3.26 -1.080527905e+00 -1.501746003e+00 -1.955134121e+00 3.28 -1.063426754e+00 -1.484708798e+00 -1.939086977e+00 3.30 -1.046516785e+00 -1.467833737e+00 -1.923045393e+00 3.32 -1.029802611e+00 -1.451120915e+00 -1.907029056e+00 3.34 -1.013288281e+00 -1.434570044e+00 -1.891054576e+00 3.36 -9.969773171e-01 -1.418180496e+00 -1.875135889e+00 3.38 -9.808727464e-01 -1.401951348e+00 -1.859284621e+00 3.40 -9.649771340e-01 -1.385881418e+00 -1.843510387e+00 3.42 -9.492926129e-01 -1.369969303e+00 -1.827821056e+00 3.44 -9.338209119e-01 -1.354213408e+00 -1.812222976e+00 3.46 -9.185633833e-01 -1.338611982e+00 -1.796721169e+00 3.48 -9.035210279e-01 -1.323163139e+00 -1.781319509e+00 3.50 -8.886945193e-01 -1.307864892e+00 -1.766020865e+00 3.52 -8.740842269e-01 -1.292715170e+00 -1.750827241e+00 3.54 -8.596902371e-01 -1.277711844e+00 -1.735739887e+00 3.56 -8.455123740e-01 -1.262852748e+00 -1.720759406e+00 3.58 -8.315502184e-01 -1.248135700e+00 -1.705885848e+00 3.60 -8.178031260e-01 -1.233558513e+00 -1.691118786e+00 3.62 -8.042702446e-01 -1.219119020e+00 -1.676457397e+00 3.64 -7.909505304e-01 -1.204815081e+00 -1.661900524e+00 3.66 -7.778427627e-01 -1.190644599e+00 -1.647446737e+00 3.68 -7.649455591e-01 -1.176605534e+00 -1.633094382e+00 3.70 -7.522573882e-01 -1.162695905e+00 -1.618841634e+00 3.72 -7.397765830e-01 -1.148913807e+00 -1.604686536e+00 3.74 -7.275013524e-01 -1.135257411e+00 -1.590627036e+00 3.76 -7.154297929e-01 -1.121724973e+00 -1.576661023e+00 3.78 -7.035598989e-01 -1.108314835e+00 -1.562786356e+00 3.80 -6.918895730e-01 -1.095025432e+00 -1.549000886e+00 3.82 -6.804166350e-01 -1.081855287e+00 -1.535302485e+00 3.84 -6.691388310e-01 -1.068803018e+00 -1.521689059e+00 3.86 -6.580538414e-01 -1.055867334e+00 -1.508158570e+00 3.88 -6.471592889e-01 -1.043047033e+00 -1.494709044e+00 3.90 -6.364527455e-01 -1.030341001e+00 -1.481338589e+00 3.92 -6.259317394e-01 -1.017748211e+00 -1.468045399e+00 3.94 -6.155937616e-01 -1.005267716e+00 -1.454827763e+00 3.96 -6.054362713e-01 -9.928986476e-01 -1.441684071e+00 3.98 -5.954567017e-01 -9.806402124e-01 -1.428612817e+00 4.00 -5.856524654e-01 -9.684916859e-01 -1.415612602e+00 4.02 -5.760209589e-01 -9.564524096e-01 -1.402682136e+00 4.04 -5.665595672e-01 -9.445217854e-01 -1.389820234e+00 4.06 -5.572656679e-01 -9.326992719e-01 -1.377025822e+00 4.08 -5.481366354e-01 -9.209843789e-01 -1.364297928e+00 4.10 -5.391698438e-01 -9.093766637e-01 -1.351635686e+00 4.12 -5.303626710e-01 -8.978757261e-01 -1.339038329e+00 4.14 -5.217125014e-01 -8.864812040e-01 -1.326505190e+00 4.16 -5.132167288e-01 -8.751927698e-01 -1.314035691e+00 4.18 -5.048727589e-01 -8.640101256e-01 -1.301629348e+00 4.20 -4.966780119e-01 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