# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2011--Bonny-G-Terentyev-D-Pasianot-R-C-et-al--Fe-Ni-Cr # implementation = 2011--Bonny-G--Fe-Ni-Cr--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 Cr Cr Cr Fe Cr Ni Fe Fe Fe Ni Ni Ni 0.02 1.967301102e+04 2.354676580e+05 3.946509546e+04 3.741534111e+05 2.242343315e+05 3.389580530e+04 0.04 9.837104122e+03 1.130906574e+05 1.919660598e+04 1.796675529e+05 1.076691782e+05 1.664954064e+04 0.06 6.551918106e+03 7.240783509e+04 1.244898203e+04 1.150110700e+05 6.891800455e+04 1.090084478e+04 0.08 4.904496792e+03 5.214527362e+04 9.081249675e+03 8.280674764e+04 4.961720824e+04 8.026424820e+03 0.10 3.912252579e+03 4.004828618e+04 7.065227737e+03 6.357929495e+04 3.809416076e+04 6.301631277e+03 0.12 3.247660032e+03 3.203206357e+04 5.724868139e+03 5.083708536e+04 3.045806815e+04 5.151590006e+03 0.14 2.770354135e+03 2.634604471e+04 4.770446101e+03 4.179810649e+04 2.504151526e+04 4.329933759e+03 0.16 2.410154829e+03 2.211500909e+04 4.057107676e+03 3.507144737e+04 2.101085160e+04 3.713485034e+03 0.18 2.128075203e+03 1.885277429e+04 3.504385595e+03 2.988446089e+04 1.790298673e+04 3.233817019e+03 0.20 1.900724766e+03 1.626767511e+04 3.064005623e+03 2.577362894e+04 1.544010846e+04 2.849877990e+03 0.22 1.713220036e+03 1.417414499e+04 2.705253092e+03 2.244404664e+04 1.344546392e+04 2.535547861e+03 0.24 1.555639840e+03 1.244850684e+04 2.407656178e+03 1.969916456e+04 1.180125013e+04 2.273416463e+03 0.26 1.421116632e+03 1.100516812e+04 2.157046135e+03 1.740295767e+04 1.042593980e+04 2.051433402e+03 0.28 1.304745819e+03 9.783018084e+03 1.943306011e+03 1.545830770e+04 9.261324601e+03 1.860993692e+03 0.30 1.202931362e+03 8.737266170e+03 1.759019879e+03 1.379403261e+04 8.264741231e+03 1.695789142e+03 0.32 1.112976784e+03 7.834341021e+03 1.598628616e+03 1.235678003e+04 7.404212727e+03 1.551090482e+03 0.34 1.032820520e+03 7.048589896e+03 1.457883649e+03 1.110578198e+04 6.655304633e+03 1.423282855e+03 0.36 9.608594969e+02 6.360078305e+03 1.333482787e+03 1.000935797e+04 5.999029140e+03 1.309556152e+03 0.38 8.958284222e+02 5.753084520e+03 1.222821062e+03 9.042522485e+03 5.420411112e+03 1.207693145e+03 0.40 8.367152880e+02 5.215045766e+03 1.123816319e+03 8.185310250e+03 4.907484323e+03 1.115921171e+03 0.42 7.827010198e+02 4.735805514e+03 1.034784641e+03 7.421580029e+03 4.450574506e+03 1.032806211e+03 0.44 7.331155862e+02 4.307066086e+03 9.543497569e+02 6.738144694e+03 4.041777955e+03 9.571758465e+02 0.46 6.874055596e+02 3.921984076e+03 8.813760803e+02 6.124128262e+03 3.674576163e+03 8.880623240e+02 0.48 6.451097880e+02 3.574866934e+03 8.149184937e+02 5.570483703e+03 3.343546817e+03 8.246598543e+02 0.50 6.058409077e+02 3.260942388e+03 7.541841877e+02 5.069626501e+03 3.044144170e+03 7.662921617e+02 0.52 5.692711225e+02 2.976181086e+03 6.985033080e+02 4.615152802e+03 2.772530111e+03 7.123875249e+02 0.54 5.351211448e+02 2.717158674e+03 6.473061288e+02 4.201620220e+03 2.525442790e+03 6.624593655e+02 0.56 5.031515075e+02 2.480947434e+03 6.001051188e+02 3.824375628e+03 2.300093407e+03 6.160909989e+02 0.58 4.731556744e+02 2.265030360e+03 5.564807202e+02 3.479418606e+03 2.094084362e+03 5.729235409e+02 0.60 4.449545294e+02 2.067232425e+03 5.160699735e+02 3.163292213e+03 1.905343794e+03 5.326462355e+02 0.62 4.183919328e+02 1.885665165e+03 4.785573462e+02 2.872994917e+03 1.732072794e+03 4.949886559e+02 0.64 3.933311123e+02 1.718681661e+03 4.436672823e+02 2.605909052e+03 1.572702526e+03 4.597143686e+02 0.66 3.696517106e+02 1.564839721e+03 4.111581078e+02 2.359742306e+03 1.425859155e+03 4.266157518e+02 0.68 3.472473540e+02 1.422871558e+03 3.808170139e+02 2.132479535e+03 1.290334970e+03 3.955097288e+02 0.70 3.260236398e+02 1.291658685e+03 3.524559006e+02 1.922342859e+03 1.165064465e+03 3.662342339e+02 0.72 3.058964586e+02 1.170210990e+03 3.259079150e+02 1.727758422e+03 1.049104416e+03 3.386452685e+02 0.74 2.867905899e+02 1.057649223e+03 3.010245517e+02 1.547328543e+03 9.416171929e+02 3.126144360e+02 0.76 2.686385193e+02 9.531902471e+02 2.776732120e+02 1.379808290e+03 8.418567135e+02 2.880268656e+02 0.78 2.513794389e+02 8.561345662e+02 2.557351403e+02 1.224085650e+03 7.491565642e+02 2.647794582e+02 0.80 2.349583979e+02 7.658557303e+02 2.351036703e+02 1.079164699e+03 6.629199083e+02 2.427793942e+02 0.82 2.193255771e+02 6.817912962e+02 2.156827287e+02 9.441512317e+02 5.826108757e+02 2.219428624e+02 0.84 2.044356688e+02 6.034350847e+02 1.973855543e+02 8.182404590e+02 5.077471876e+02 2.021939695e+02 0.86 1.902473429e+02 5.303305225e+02 1.801335956e+02 7.007064253e+02 4.378938153e+02 1.834638036e+02 0.88 1.767227857e+02 4.620648968e+02 1.638555601e+02 5.908928790e+02 3.726575073e+02 1.656896251e+02 0.90 1.638273015e+02 3.982643797e+02 1.484865912e+02 4.882053649e+02 3.116820500e+02 1.488141673e+02 0.92 1.515289658e+02 3.386824228e+02 1.340590855e+02 3.954745881e+02 2.565320918e+02 1.332279580e+02 0.94 1.397983232e+02 2.833010338e+02 1.208103728e+02 3.227758515e+02 2.129114583e+02 1.202845939e+02 0.96 1.288716978e+02 2.341449709e+02 1.089208150e+02 2.664146585e+02 1.787179750e+02 1.094958722e+02 0.98 1.192154939e+02 1.953343608e+02 9.883913020e+01 2.225055027e+02 1.517309528e+02 1.003493608e+02 1.00 1.105993789e+02 1.646888287e+02 9.019607933e+01 1.880998441e+02 1.302647203e+02 9.246104318e+01 1.02 1.028236565e+02 1.403268710e+02 8.268239393e+01 1.609568609e+02 1.130376279e+02 8.554315586e+01 1.04 9.573572542e+01 1.208115357e+02 7.606303670e+01 1.393714601e+02 9.907379474e+01 7.938016196e+01 1.06 8.921865937e+01 1.050436462e+02 7.015908791e+01 1.220448897e+02 8.762921324e+01 7.381076178e+01 1.08 8.318259970e+01 9.218119551e+01 6.483411361e+01 1.079871502e+02 7.813603009e+01 6.871439742e+01 1.10 7.755825244e+01 8.157834237e+01 5.998388460e+01 9.644321153e+01 7.016043241e+01 6.400111144e+01 1.12 7.229196507e+01 7.273913366e+01 5.552860703e+01 8.683710584e+01 6.337074642e+01 5.960391480e+01 1.14 6.734199182e+01 6.528231991e+01 5.140704062e+01 7.872947570e+01 5.751322257e+01 5.547303686e+01 1.16 6.267565565e+01 5.891454958e+01 4.757203891e+01 7.178527974e+01 5.239362039e+01 5.157158933e+01 1.18 5.826718817e+01 5.340990748e+01 4.398716304e+01 6.574918242e+01 4.786318012e+01 4.787229509e+01 1.20 5.409608336e+01 4.859426812e+01 4.062410759e+01 6.042677073e+01 4.380791951e+01 4.435501979e+01 1.22 5.014584133e+01 4.433331145e+01 3.746074198e+01 5.567019869e+01 4.014045648e+01 4.100490982e+01 1.24 4.640300886e+01 4.052333015e+01 3.447961922e+01 5.136720301e+01 3.679375424e+01 3.781098874e+01 1.26 4.285644606e+01 3.708416890e+01 3.166683981e+01 4.743269011e+01 3.371633208e+01 3.476510058e+01 1.28 3.949676561e+01 3.395379477e+01 2.901118622e+01 4.380228761e+01 3.086859554e+01 3.186111593e+01 1.30 3.631590390e+01 3.108411781e+01 2.650346354e+01 4.042739915e+01 2.822002266e+01 2.909433702e+01 1.32 3.330679312e+01 2.843777119e+01 2.413599738e+01 3.727141092e+01 2.574700587e+01 2.646105354e+01 1.34 3.046311054e+01 2.598562902e+01 2.190225187e+01 3.430678173e+01 2.343119664e+01 2.395821263e+01 1.36 2.777908722e+01 2.370489196e+01 1.979653936e+01 3.151281161e+01 2.125823589e+01 2.158317528e+01 1.38 2.524936199e+01 2.157761039e+01 1.781380029e+01 2.887393184e+01 1.921678085e+01 1.933353792e+01 1.40 2.286887044e+01 1.958954504e+01 1.594943647e+01 2.637839603e+01 1.729775969e+01 1.720700334e+01 1.42 2.063276058e+01 1.772928823e+01 1.419918539e+01 2.401727970e+01 1.549380131e+01 1.520128853e+01 1.44 1.853632910e+01 1.598758647e+01 1.255902563e+01 2.178371736e+01 1.379879996e+01 1.331406036e+01 1.46 1.657497335e+01 1.435681865e+01 1.102510622e+01 1.967232228e+01 1.220758335e+01 1.154289191e+01 1.48 1.474415537e+01 1.283059457e+01 9.593693944e+00 1.767874684e+01 1.071566063e+01 9.885234223e+00 1.50 1.303937520e+01 1.140344661e+01 8.261134598e+00 1.579935089e+01 9.319031397e+00 8.338399281e+00 1.52 1.145615120e+01 1.007059332e+01 7.023824569e+00 1.403095321e+01 8.014041915e+00 6.899551321e+00 1.54 9.990005796e+00 8.827758773e+00 5.878190357e+00 1.237064647e+01 6.797277238e+00 5.565704000e+00 1.56 8.636455241e+00 7.671034785e+00 4.820674024e+00 1.081566106e+01 5.665481004e+00 4.333721779e+00 1.58 7.391002553e+00 6.596776472e+00 3.847723087e+00 9.363266002e+00 4.615496282e+00 3.200324170e+00 1.60 6.249132721e+00 5.601523346e+00 2.955783717e+00 8.010698200e+00 3.644222461e+00 2.162091896e+00 1.62 5.206309677e+00 4.681940137e+00 2.141296377e+00 6.755113174e+00 2.748584321e+00 1.215474227e+00 1.64 4.257974558e+00 3.834772768e+00 1.400693241e+00 5.593551919e+00 1.925510299e+00 3.567969859e-01 1.66 3.399544916e+00 3.056815930e+00 7.303968944e-01 4.522919904e+00 1.171917659e+00 -4.177291746e-01 1.68 2.626414618e+00 2.344889521e+00 1.268199352e-01 3.539975050e+00 4.847028088e-01 -1.112000489e+00 1.70 1.933954231e+00 1.695821834e+00 -4.136347958e-01 2.641322306e+00 -1.392645795e-01 -1.730011975e+00 1.72 1.317511743e+00 1.106437837e+00 -8.945735741e-01 1.823413015e+00 -7.031446724e-01 -2.275849648e+00 1.74 7.724135159e-01 5.735512985e-01 -1.319610892e+00 1.082547651e+00 -1.210128585e+00 -2.753683118e+00 1.76 2.939653640e-01 9.395976847e-02 -1.692368415e+00 4.148808986e-01 -1.663438086e+00 -3.167758638e+00 1.78 -1.225462810e-01 -3.355583224e-01 -2.016473870e+00 -1.835717306e-01 -2.066324348e+00 -3.522392602e+00 1.80 -4.818531796e-01 -7.182450271e-01 -2.295559936e+00 -7.169263292e-01 -2.422066070e+00 -3.821965523e+00 1.82 -7.887040968e-01 -1.057363144e+00 -2.533263161e+00 -1.189422520e+00 -2.733967226e+00 -4.070916471e+00 1.84 -1.047863640e+00 -1.356195707e+00 -2.733222941e+00 -1.605415189e+00 -3.005354613e+00 -4.273737951e+00 1.86 -1.264111142e+00 -1.618044959e+00 -2.899080576e+00 -1.969366265e+00 -3.239575331e+00 -4.434971212e+00 1.88 -1.442239590e+00 -1.846230989e+00 -3.034478412e+00 -2.285836695e+00 -3.439994302e+00 -4.559201957e+00 1.90 -1.587054623e+00 -2.044090178e+00 -3.143059071e+00 -2.559478744e+00 -3.609991856e+00 -4.651056428e+00 1.92 -1.703373583e+00 -2.214973558e+00 -3.228464767e+00 -2.795028671e+00 -3.752961473e+00 -4.715197836e+00 1.94 -1.796024634e+00 -2.362245147e+00 -3.294336711e+00 -2.997299834e+00 -3.872307662e+00 -4.756323117e+00 1.96 -1.869845940e+00 -2.489280320e+00 -3.344314601e+00 -3.171176248e+00 -3.971444021e+00 -4.779159979e+00 1.98 -1.929684909e+00 -2.599464252e+00 -3.382036181e+00 -3.321606588e+00 -4.053791469e+00 -4.788464229e+00 2.00 -1.980397491e+00 -2.696190452e+00 -3.411136884e+00 -3.453598652e+00 -4.122776662e+00 -4.789017343e+00 2.02 -2.026047505e+00 -2.782360238e+00 -3.434677776e+00 -3.571414208e+00 -4.181331199e+00 -4.784824229e+00 2.04 -2.067506107e+00 -2.858884094e+00 -3.453430209e+00 -3.676164368e+00 -4.230392374e+00 -4.776711296e+00 2.06 -2.104851177e+00 -2.926177928e+00 -3.467590736e+00 -3.768205203e+00 -4.270400053e+00 -4.764724571e+00 2.08 -2.138166849e+00 -2.984661220e+00 -3.477352713e+00 -3.847933840e+00 -4.301795075e+00 -4.748928087e+00 2.10 -2.167543047e+00 -3.034756105e+00 -3.482906193e+00 -3.915784849e+00 -4.325018406e+00 -4.729402389e+00 2.12 -2.193075060e+00 -3.076886570e+00 -3.484437854e+00 -3.972226964e+00 -4.340510414e+00 -4.706243179e+00 2.14 -2.214863157e+00 -3.111477736e+00 -3.482130965e+00 -4.017760088e+00 -4.348710260e+00 -4.679560087e+00 2.16 -2.233012232e+00 -3.138955242e+00 -3.476165371e+00 -4.052912574e+00 -4.350055370e+00 -4.649475564e+00 2.18 -2.247631479e+00 -3.159744709e+00 -3.466717513e+00 -4.078238745e+00 -4.344981010e+00 -4.616123862e+00 2.20 -2.258834095e+00 -3.174271271e+00 -3.453960452e+00 -4.094316652e+00 -4.333919924e+00 -4.579650122e+00 2.22 -2.266737005e+00 -3.182959188e+00 -3.438063925e+00 -4.101746021e+00 -4.317302047e+00 -4.540209536e+00 2.24 -2.271460615e+00 -3.186231509e+00 -3.419194404e+00 -4.101146406e+00 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