# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Fe # implementation = 2025--Sharifi-H--Cr-Fe--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 Cr Fe Fe Fe Cr Cr 0.02 1.675293335e+04 4.000875199e+05 6.540873203e+02 0.04 7.593945975e+03 1.675325584e+05 2.974270961e+02 0.06 4.666495474e+03 9.548852264e+04 1.817366538e+02 0.08 3.261162499e+03 6.204120064e+04 1.255085055e+02 0.10 2.450943549e+03 4.341559740e+04 9.282445045e+01 0.12 1.930577603e+03 3.187892766e+04 7.175739755e+01 0.14 1.569320650e+03 2.421338265e+04 5.722441042e+01 0.16 1.298237293e+03 1.886035540e+04 4.670291143e+01 0.18 1.087310842e+03 1.498155631e+04 3.880451606e+01 0.20 9.192325137e+02 1.208985465e+04 3.270530857e+01 0.22 7.828529166e+02 9.884764039e+03 2.788735627e+01 0.24 6.706318636e+02 8.171982361e+03 2.400993348e+01 0.26 5.772633398e+02 6.820996645e+03 2.084044988e+01 0.28 4.988886093e+02 5.741359459e+03 1.821516468e+01 0.30 4.326237631e+02 4.868749574e+03 1.601577310e+01 0.32 3.762635898e+02 4.156420575e+03 1.415486872e+01 0.34 3.280890957e+02 3.569764456e+03 1.256660780e+01 0.36 2.867384554e+02 3.082750729e+03 1.120054293e+01 0.38 2.511178617e+02 2.675527836e+03 1.001743918e+01 0.40 2.203384230e+02 2.332771206e+03 8.986373767e+00 0.42 1.936705146e+02 2.042522934e+03 8.082685975e+00 0.44 1.705100359e+02 1.795360987e+03 7.286499636e+00 0.46 1.503530693e+02 1.583796014e+03 6.581642675e+00 0.48 1.327765435e+02 1.401827125e+03 5.954845050e+00 0.50 1.174232479e+02 1.244610302e+03 5.395134479e+00 0.52 1.039901028e+02 1.108208636e+03 4.893376521e+00 0.54 9.221885936e+01 9.894020459e+02 4.441920000e+00 0.56 8.188864717e+01 8.855409446e+02 4.034320609e+00 0.58 7.280996100e+01 7.944329653e+02 3.665123775e+00 0.60 6.481975502e+01 7.142544237e+02 3.329692099e+00 0.62 5.777741321e+01 6.434806809e+02 3.024067164e+00 0.64 5.156142030e+01 5.808310654e+02 2.744858108e+00 0.66 4.606658556e+01 5.252249402e+02 2.489150853e+00 0.68 4.120171869e+01 4.757465247e+02 2.254433789e+00 0.70 3.688767345e+01 4.316165687e+02 2.038536539e+00 0.72 3.305568840e+01 3.921693794e+02 1.839579037e+00 0.74 2.964597737e+01 3.568341505e+02 1.655929091e+00 0.76 2.660652519e+01 3.251196896e+02 1.486166743e+00 0.78 2.389205407e+01 2.966018623e+02 1.329054155e+00 0.80 2.146313558e+01 2.709132492e+02 1.183510127e+00 0.82 1.928542387e+01 2.477345700e+02 1.048588357e+00 0.84 1.732899226e+01 2.267875477e+02 9.234588482e-01 0.86 1.556775905e+01 2.078289608e+02 8.073919681e-01 0.88 1.397898807e+01 1.906456484e+02 6.997446877e-01 0.90 1.254285471e+01 1.750503133e+02 5.999487002e-01 0.92 1.124206850e+01 1.608779817e+02 5.075001336e-01 0.94 1.006154375e+01 1.479829998e+02 4.219505962e-01 0.96 8.988112723e+00 1.362364852e+02 3.428993955e-01 0.98 8.010275522e+00 1.255246901e+02 2.699867544e-01 1.00 7.117981772e+00 1.154488517e+02 2.028878801e-01 1.02 6.302440589e+00 1.053619247e+02 1.413077949e-01 1.04 5.555954730e+00 9.551484895e+01 8.497681174e-02 1.06 4.871776029e+00 8.610845183e+01 3.603504935e-02 1.08 4.243979739e+00 7.726883824e+01 8.954065071e-02 1.10 3.667355119e+00 6.906694180e+01 2.495766069e-01 1.12 3.137310396e+00 6.153357747e+01 4.637947808e-01 1.14 2.649790274e+00 5.467097347e+01 6.957144645e-01 1.16 2.201204330e+00 4.846155540e+01 9.206616895e-01 1.18 1.788364983e+00 4.287457436e+01 1.122801048e+00 1.20 1.408433937e+00 3.787106516e+01 1.292822975e+00 1.22 1.058875897e+00 3.340750793e+01 1.426151944e+00 1.24 7.374185906e-01 2.943848831e+01 1.521570680e+00 1.26 4.420183073e-01 2.591859236e+01 1.580170272e+00 1.28 1.708302477e-01 2.280371524e+01 1.604552585e+00 1.30 -7.781696704e-02 2.005192865e+01 1.598235746e+00 1.32 -3.054433805e-01 1.762401721e+01 1.565216795e+00 1.34 -5.134452953e-01 1.548377063e+01 1.509656407e+00 1.36 -7.031293365e-01 1.359809925e+01 1.435657341e+00 1.38 -8.757238770e-01 1.193702262e+01 1.347114597e+00 1.40 -1.032383411e+00 1.047357218e+01 1.247619742e+00 1.42 -1.174192610e+00 9.183636983e+00 1.140404641e+00 1.44 -1.302170146e+00 8.045772174e+00 1.028310808e+00 1.46 -1.417272330e+00 7.040990280e+00 9.137902971e-01 1.48 -1.520396555e+00 6.152545446e+00 7.989196848e-01 1.50 -1.612384556e+00 5.365719107e+00 6.854210409e-01 1.52 -1.694025522e+00 4.667613481e+00 5.746890450e-01 1.54 -1.766059044e+00 4.046955723e+00 4.678216929e-01 1.56 -1.829177973e+00 3.493915675e+00 3.656524822e-01 1.58 -1.884031056e+00 2.999938413e+00 2.687826353e-01 1.60 -1.931225420e+00 2.557591451e+00 1.776124476e-01 1.62 -1.971328999e+00 2.160426420e+00 9.237096793e-02 1.64 -2.004872840e+00 1.802855806e+00 1.314551209e-02 1.66 -2.032353296e+00 1.480043775e+00 -6.008779955e-02 1.68 -2.054234121e+00 1.187808857e+00 -1.274486061e-01 1.70 -2.070948454e+00 9.225379902e-01 -1.891338778e-01 1.72 -2.082900706e+00 6.811110059e-01 -2.453993303e-01 1.74 -2.090468354e+00 4.608346532e-01 -2.965431204e-01 1.76 -2.094003639e+00 2.593849439e-01 -3.428916752e-01 1.78 -2.093835167e+00 7.475703760e-02 -3.847875424e-01 1.80 -2.090269381e+00 -9.477821362e-02 -4.225791055e-01 1.82 -2.083592046e+00 -2.507119663e-01 -4.566120088e-01 1.84 -2.074069637e+00 -3.943299262e-01 -4.872221490e-01 1.86 -2.061950610e+00 -5.267400961e-01 -5.147300807e-01 1.88 -2.047466590e+00 -6.488966099e-01 -5.394368620e-01 1.90 -2.030833502e+00 -7.616215339e-01 -5.616255060e-01 1.92 -2.012263620e+00 -8.656229785e-01 -5.815580806e-01 1.94 -1.991984417e+00 -9.615105543e-01 -5.994682287e-01 1.96 -1.970208963e+00 -1.049808673e+00 -6.155606982e-01 1.98 -1.947131255e+00 -1.130969246e+00 -6.300118584e-01 2.00 -1.922927842e+00 -1.205397424e+00 -6.429707218e-01 2.02 -1.897759302e+00 -1.273475346e+00 -6.545603692e-01 2.04 -1.871771596e+00 -1.335565656e+00 -6.648803042e-01 2.06 -1.845097304e+00 -1.392012550e+00 -6.740121939e-01 2.08 -1.817856755e+00 -1.443142753e+00 -6.820245590e-01 2.10 -1.790159060e+00 -1.489266455e+00 -6.889752681e-01 2.12 -1.762103051e+00 -1.530678171e+00 -6.949137513e-01 2.14 -1.733778144e+00 -1.567657728e+00 -6.998830095e-01 2.16 -1.705265122e+00 -1.600471608e+00 -7.039213940e-01 2.18 -1.676636851e+00 -1.629372933e+00 -7.070626140e-01 2.20 -1.647958936e+00 -1.654601883e+00 -7.093324765e-01 2.22 -1.619290312e+00 -1.676386345e+00 -7.107559744e-01 2.24 -1.590683792e+00 -1.694942531e+00 -7.113598625e-01 2.26 -1.562186551e+00 -1.710475540e+00 -7.111729050e-01 2.28 -1.533840571e+00 -1.723179895e+00 -7.102259366e-01 2.30 -1.505683033e+00 -1.733240035e+00 -7.085517642e-01 2.32 -1.477746655e+00 -1.740830788e+00 -7.061849388e-01 2.34 -1.450059973e+00 -1.746117800e+00 -7.031614307e-01 2.36 -1.422647546e+00 -1.749257955e+00 -6.995182407e-01 2.38 -1.395530070e+00 -1.750399767e+00 -6.952929821e-01 2.40 -1.368724352e+00 -1.749683746e+00 -6.905234599e-01 2.42 -1.342243087e+00 -1.747242762e+00 -6.852472729e-01 2.44 -1.316094318e+00 -1.743202379e+00 -6.795014575e-01 2.46 -1.290280411e+00 -1.737681157e+00 -6.733221834e-01 2.48 -1.264796210e+00 -1.730790474e+00 -6.667445099e-01 2.50 -1.239625845e+00 -1.722634985e+00 -6.598022274e-01 2.52 -1.214737258e+00 -1.713313450e+00 -6.525305275e-01 2.54 -1.190072820e+00 -1.702919020e+00 -6.449677869e-01 2.56 -1.165533186e+00 -1.691539491e+00 -6.371499223e-01 2.58 -1.140949457e+00 -1.679257561e+00 -6.291098966e-01 2.60 -1.116035229e+00 -1.666151070e+00 -6.208779224e-01 2.62 -1.090305069e+00 -1.652293241e+00 -6.124816643e-01 2.64 -1.062941052e+00 -1.637752910e+00 -6.039464355e-01 2.66 -1.032593973e+00 -1.622594755e+00 -5.952953852e-01 2.68 -9.971553935e-01 -1.606879505e+00 -5.865496741e-01 2.70 -9.537159103e-01 -1.590664157e+00 -5.777286385e-01 2.72 -8.993131422e-01 -1.574002173e+00 -5.688499423e-01 2.74 -8.332619329e-01 -1.556943673e+00 -5.599297156e-01 2.76 -7.602634494e-01 -1.539535619e+00 -5.509826833e-01 2.78 -6.901759964e-01 -1.521821993e+00 -5.420222821e-01 2.80 -6.322894678e-01 -1.503843960e+00 -5.330607676e-01 2.82 -5.900329155e-01 -1.485640027e+00 -5.241093128e-01 2.84 -5.613712267e-01 -1.467246196e+00 -5.151780975e-01 2.86 -5.421981475e-01 -1.448696101e+00 -5.062763906e-01 2.88 -5.287859083e-01 -1.430021146e+00 -4.974126251e-01 2.90 -5.185598269e-01 -1.411250628e+00 -4.885944668e-01 2.92 -5.099883535e-01 -1.392411858e+00 -4.798288771e-01 2.94 -5.022467319e-01 -1.373530273e+00 -4.711221704e-01 2.96 -4.949234287e-01 -1.354629540e+00 -4.624800668e-01 2.98 -4.878256252e-01 -1.335731659e+00 -4.539077402e-01 3.00 -4.808673342e-01 -1.316857054e+00 -4.454098621e-01 3.02 -4.740111235e-01 -1.298024664e+00 -4.369906423e-01 3.04 -4.672402119e-01 -1.279252027e+00 -4.286538655e-01 3.06 -4.605461223e-01 -1.260555356e+00 -4.204029250e-01 3.08 -4.539236287e-01 -1.241949621e+00 -4.122408540e-01 3.10 -4.473688388e-01 -1.223448613e+00 -4.041703538e-01 3.12 -4.408785150e-01 -1.205065015e+00 -3.961938197e-01 3.14 -4.344498422e-01 -1.186810466e+00 -3.883133648e-01 3.16 -4.280803431e-01 -1.168695620e+00 -3.805308422e-01 3.18 -4.217678386e-01 -1.150730204e+00 -3.728478646e-01 3.20 -4.155104211e-01 -1.132923072e+00 -3.652658231e-01 3.22 -4.093064325e-01 -1.115282259e+00 -3.577859038e-01 3.24 -4.031544430e-01 -1.097815024e+00 -3.504091037e-01 3.26 -3.970532325e-01 -1.080527905e+00 -3.431362447e-01 3.28 -3.910017722e-01 -1.063426754e+00 -3.359679868e-01 3.30 -3.849992080e-01 -1.046516785e+00 -3.289048402e-01 3.32 -3.790448444e-01 -1.029802611e+00 -3.219471767e-01 3.34 -3.731381300e-01 -1.013288281e+00 -3.150952396e-01 3.36 -3.672786437e-01 -9.969773171e-01 -3.083491535e-01 3.38 -3.614660812e-01 -9.808727464e-01 -3.017089329e-01 3.40 -3.557002436e-01 -9.649771340e-01 -2.951744903e-01 3.42 -3.499810259e-01 -9.492926129e-01 -2.887456438e-01 3.44 -3.443084062e-01 -9.338209119e-01 -2.824221239e-01 3.46 -3.386824365e-01 -9.185633833e-01 -2.762035800e-01 3.48 -3.331032332e-01 -9.035210279e-01 -2.700895865e-01 3.50 -3.275709688e-01 -8.886945193e-01 -2.640796482e-01 3.52 -3.220858641e-01 -8.740842269e-01 -2.581732051e-01 3.54 -3.166481813e-01 -8.596902371e-01 -2.523696381e-01 3.56 -3.112582165e-01 -8.455123740e-01 -2.466682725e-01 3.58 -3.059162946e-01 -8.315502184e-01 -2.410683828e-01 3.60 -3.006227626e-01 -8.178031260e-01 -2.355691962e-01 3.62 -2.953779853e-01 -8.042702446e-01 -2.301698966e-01 3.64 -2.901823398e-01 -7.909505304e-01 -2.248696276e-01 3.66 -2.850362116e-01 -7.778427627e-01 -2.196674961e-01 3.68 -2.799399902e-01 -7.649455591e-01 -2.145625748e-01 3.70 -2.748940658e-01 -7.522573882e-01 -2.095539057e-01 3.72 -2.698988259e-01 -7.397765830e-01 -2.046405019e-01 3.74 -2.649546521e-01 -7.275013524e-01 -1.998213507e-01 3.76 -2.600619176e-01 -7.154297929e-01 -1.950954157e-01 3.78 -2.552209849e-01 -7.035598989e-01 -1.904616390e-01 3.80 -2.504322031e-01 -6.918895730e-01 -1.859189432e-01 3.82 -2.456959067e-01 -6.804166350e-01 -1.814662337e-01 3.84 -2.410124132e-01 -6.691388310e-01 -1.771024001e-01 3.86 -2.363820220e-01 -6.580538414e-01 -1.728263181e-01 3.88 -2.318050131e-01 -6.471592889e-01 -1.686368514e-01 3.90 -2.272816457e-01 -6.364527455e-01 -1.645328529e-01 3.92 -2.228121576e-01 -6.259317394e-01 -1.605131664e-01 3.94 -2.183967640e-01 -6.155937616e-01 -1.565766279e-01 3.96 -2.140356571e-01 -6.054362713e-01 -1.527220669e-01 3.98 -2.097290057e-01 -5.954567017e-01 -1.489483078e-01 4.00 -2.054769543e-01 -5.856524654e-01 -1.452541712e-01 4.02 -2.012796234e-01 -5.760209589e-01 -1.416384744e-01 4.04 -1.971371088e-01 -5.665595672e-01 -1.381000333e-01 4.06 -1.930494818e-01 -5.572656679e-01 -1.346376629e-01 4.08 -1.890167893e-01 -5.481366354e-01 -1.312501784e-01 4.10 -1.850390534e-01 -5.391698438e-01 -1.279363961e-01 4.12 -1.811162722e-01 -5.303626710e-01 -1.246951342e-01 4.14 -1.772484194e-01 -5.217125014e-01 -1.215252138e-01 4.16 -1.734354449e-01 -5.132167288e-01 -1.184254596e-01 4.18 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