# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Daramola-A-Bonny-G-Adjanor-G-et-al--Fe-Ni-Cr-Mn # implementation = 2022--Daramola-A--Fe-Ni-Cr-Mn--LAMMPS--ipr1 # composition = FeNi # 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 2024-11-27 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 5.409876844e+04 5.409876844e+04 nan nan 0.80 nan nan nan nan 4.874103807e+04 4.874103807e+04 nan nan 0.82 nan nan nan nan 4.394769551e+04 4.394769551e+04 nan nan 0.84 nan nan nan nan 3.963885081e+04 3.963885081e+04 nan nan 0.86 nan nan nan nan 3.575121712e+04 3.575121712e+04 nan nan 0.88 nan nan nan nan 3.223830782e+04 3.223830782e+04 nan nan 0.90 5.172366320e+04 5.172366320e+04 nan nan 2.908416291e+04 2.908416291e+04 nan nan 0.92 4.711658656e+04 4.711658656e+04 nan nan 2.624874377e+04 2.624874377e+04 nan nan 0.94 4.294405868e+04 4.294405868e+04 nan nan 2.367956406e+04 2.367956406e+04 nan nan 0.96 3.914942305e+04 3.914942305e+04 nan nan 2.134758359e+04 2.134758359e+04 nan nan 0.98 3.568783709e+04 3.568783709e+04 nan nan 1.922891784e+04 1.922891784e+04 nan nan 1.00 3.251850385e+04 3.251850385e+04 4.700967359e+04 4.700967359e+04 1.729758899e+04 1.729758899e+04 5.057898250e+04 5.057898250e+04 1.02 2.961963292e+04 2.961963292e+04 4.311948666e+04 4.311948666e+04 1.553129736e+04 1.553129736e+04 4.645559915e+04 4.645559915e+04 1.04 2.698512785e+04 2.698512785e+04 3.955781702e+04 3.955781702e+04 1.391548327e+04 1.391548327e+04 4.267460084e+04 4.267460084e+04 1.06 2.458633889e+04 2.458633889e+04 3.629390487e+04 3.629390487e+04 1.244455129e+04 1.244455129e+04 3.920248922e+04 3.920248922e+04 1.08 2.238776284e+04 2.238776284e+04 3.329739331e+04 3.329739331e+04 1.110590313e+04 1.110590313e+04 3.601503681e+04 3.601503681e+04 1.10 2.036837301e+04 2.036837301e+04 3.054093830e+04 3.054093830e+04 9.879993780e+03 9.879993780e+03 3.309210943e+04 3.309210943e+04 1.12 1.851291276e+04 1.851291276e+04 2.801150192e+04 2.801150192e+04 8.753620578e+03 8.753620578e+03 3.040452759e+04 3.040452759e+04 1.14 1.680519215e+04 1.680519215e+04 2.568970978e+04 2.568970978e+04 7.717469367e+03 7.717469367e+03 2.792905912e+04 2.792905912e+04 1.16 1.522934629e+04 1.522934629e+04 2.354990374e+04 2.354990374e+04 6.763665371e+03 6.763665371e+03 2.564646867e+04 2.564646867e+04 1.18 1.377267576e+04 1.377267576e+04 2.157536862e+04 2.157536862e+04 5.887383960e+03 5.887383960e+03 2.353901007e+04 2.353901007e+04 1.20 1.242667262e+04 1.242667262e+04 1.975249336e+04 1.975249336e+04 5.083053992e+03 5.083053992e+03 2.159192713e+04 2.159192713e+04 1.22 1.118761815e+04 1.118761815e+04 1.806574740e+04 1.806574740e+04 4.341766613e+03 4.341766613e+03 1.979017357e+04 1.979017357e+04 1.24 1.004851967e+04 1.004851967e+04 1.650268506e+04 1.650268506e+04 3.656491261e+03 3.656491261e+03 1.812174026e+04 1.812174026e+04 1.26 8.996706300e+03 8.996706300e+03 1.505240162e+04 1.505240162e+04 3.021831515e+03 3.021831515e+03 1.657686026e+04 1.657686026e+04 1.28 8.022212248e+03 8.022212248e+03 1.370510035e+04 1.370510035e+04 2.432971765e+03 2.432971765e+03 1.514366498e+04 1.514366498e+04 1.30 7.118309436e+03 7.118309436e+03 1.245208370e+04 1.245208370e+04 1.885437615e+03 1.885437615e+03 1.381191752e+04 1.381191752e+04 1.32 6.278838344e+03 6.278838344e+03 1.128506133e+04 1.128506133e+04 1.425482630e+03 1.425482630e+03 1.257516672e+04 1.257516672e+04 1.34 5.499289838e+03 5.499289838e+03 1.019858395e+04 1.019858395e+04 1.078905243e+03 1.078905243e+03 1.142636501e+04 1.142636501e+04 1.36 4.776773903e+03 4.776773903e+03 9.190560270e+03 9.190560270e+03 8.199183640e+02 8.199183640e+02 1.035658929e+04 1.035658929e+04 1.38 4.107968007e+03 4.107968007e+03 8.257377024e+03 8.257377024e+03 6.270754344e+02 6.270754344e+02 9.357737490e+03 9.357737490e+03 1.40 3.487202734e+03 3.487202734e+03 7.390022244e+03 7.390022244e+03 4.819356757e+02 4.819356757e+02 8.424345604e+03 8.424345604e+03 1.42 2.908978965e+03 2.908978965e+03 6.579579486e+03 6.579579486e+03 3.714031064e+02 3.714031064e+02 7.554081961e+03 7.554081961e+03 1.44 2.369379282e+03 2.369379282e+03 5.820513453e+03 5.820513453e+03 2.868522384e+02 2.868522384e+02 6.745294270e+03 6.745294270e+03 1.46 1.865227411e+03 1.865227411e+03 5.109636079e+03 5.109636079e+03 2.220485480e+02 2.220485480e+02 5.993470769e+03 5.993470769e+03 1.48 1.437836338e+03 1.437836338e+03 4.446310684e+03 4.446310684e+03 1.722477560e+02 1.722477560e+02 5.292247746e+03 5.292247746e+03 1.50 1.107857418e+03 1.107857418e+03 3.830937337e+03 3.830937337e+03 1.338856868e+02 1.338856868e+02 4.636252266e+03 4.636252266e+03 1.52 8.528690210e+02 8.528690210e+02 3.260337106e+03 3.260337106e+03 1.042771718e+02 1.042771718e+02 4.021825891e+03 4.021825891e+03 1.54 6.561259606e+02 6.561259606e+02 2.728754719e+03 2.728754719e+03 8.137152038e+01 8.137152038e+01 3.446623453e+03 3.446623453e+03 1.56 5.052872294e+02 5.052872294e+02 2.231391730e+03 2.231391730e+03 6.358980687e+01 6.358980687e+01 2.908864729e+03 2.908864729e+03 1.58 3.904707993e+02 3.904707993e+02 1.767322092e+03 1.767322092e+03 4.973483350e+01 4.973483350e+01 2.405808538e+03 2.405808538e+03 1.60 3.028236482e+02 3.028236482e+02 1.383591565e+03 1.383591565e+03 3.891206801e+01 3.891206801e+01 1.934004447e+03 1.934004447e+03 1.62 2.352113083e+02 2.352113083e+02 1.083484103e+03 1.083484103e+03 3.043702646e+01 3.043702646e+01 1.518467603e+03 1.518467603e+03 1.64 1.826761359e+02 1.826761359e+02 8.485682261e+02 8.485682261e+02 2.378489061e+01 2.378489061e+01 1.192054482e+03 1.192054482e+03 1.66 1.417744178e+02 1.417744178e+02 6.648155912e+02 6.648155912e+02 1.855829800e+01 1.855829800e+01 9.366127567e+02 9.366127567e+02 1.68 1.098915985e+02 1.098915985e+02 5.211764945e+02 5.211764945e+02 1.443920073e+01 1.443920073e+01 7.366627891e+02 7.366627891e+02 1.70 8.502119099e+01 8.502119099e+01 4.087092623e+02 4.087092623e+02 1.117019806e+01 1.117019806e+01 5.796701118e+02 5.796701118e+02 1.72 6.562238327e+01 6.562238327e+01 3.204048190e+02 3.204048190e+02 8.555625228e+00 8.555625228e+00 4.559835603e+02 4.559835603e+02 1.74 5.048224390e+01 5.048224390e+01 2.509306043e+02 2.509306043e+02 6.451754438e+00 6.451754438e+00 3.583738649e+02 3.583738649e+02 1.76 3.864167709e+01 3.864167709e+01 1.962186909e+02 1.962186909e+02 4.751990293e+00 4.751990293e+00 2.813420742e+02 2.813420742e+02 1.78 2.936353667e+01 2.936353667e+01 1.531181071e+02 1.531181071e+02 3.375874687e+00 3.375874687e+00 2.205558305e+02 2.205558305e+02 1.80 2.209145393e+01 2.209145393e+01 1.191753285e+02 1.191753285e+02 2.261623241e+00 2.261623241e+00 1.725734889e+02 1.725734889e+02 1.82 1.640109306e+01 1.640109306e+01 9.247273589e+01 9.247273589e+01 1.360279414e+00 1.360279414e+00 1.347086835e+02 1.347086835e+02 1.84 1.195603908e+01 1.195603908e+01 7.147728504e+01 7.147728504e+01 6.318081542e-01 6.318081542e-01 1.048666983e+02 1.048666983e+02 1.86 8.490033819e+00 8.490033819e+00 5.496919152e+01 5.496919152e+01 4.402509562e-02 4.402509562e-02 8.138625054e+01 8.138625054e+01 1.88 5.796925642e+00 5.796925642e+00 4.200802488e+01 4.200802488e+01 -4.289590625e-01 -4.289590625e-01 6.293687424e+01 6.293687424e+01 1.90 3.713682691e+00 3.713682691e+00 3.186841768e+01 3.186841768e+01 -8.090012599e-01 -8.090012599e-01 4.846524533e+01 4.846524533e+01 1.92 2.107840382e+00 2.107840382e+00 2.397050485e+01 2.397050485e+01 -1.115164968e+00 -1.115164968e+00 3.714021524e+01 3.714021524e+01 1.94 8.699778466e-01 8.699778466e-01 1.783035686e+01 1.783035686e+01 -1.364381833e+00 -1.364381833e+00 2.828425683e+01 2.828425683e+01 1.96 -8.765144154e-02 -8.765144154e-02 1.304750390e+01 1.304750390e+01 -1.570889225e+00 -1.570889225e+00 2.134511099e+01 2.134511099e+01 1.98 -8.331124799e-01 -8.331124799e-01 9.307696600e+00 9.307696600e+00 -1.747213654e+00 -1.747213654e+00 1.589170598e+01 1.589170598e+01 2.00 -1.419748768e+00 -1.419748768e+00 6.371598120e+00 6.371598120e+00 -1.904444793e+00 -1.904444793e+00 1.159518494e+01 1.159518494e+01 2.02 -1.889068806e+00 -1.889068806e+00 4.057533327e+00 4.057533327e+00 -2.049964408e+00 -2.049964408e+00 8.202122474e+00 8.202122474e+00 2.04 -2.268269734e+00 -2.268269734e+00 2.228785421e+00 2.228785421e+00 -2.186230210e+00 -2.186230210e+00 5.519734028e+00 5.519734028e+00 2.06 -2.576247190e+00 -2.576247190e+00 7.793807252e-01 7.793807252e-01 -2.314260737e+00 -2.314260737e+00 3.398782663e+00 3.398782663e+00 2.08 -2.827531039e+00 -2.827531039e+00 -3.733026571e-01 -3.733026571e-01 -2.434728725e+00 -2.434728725e+00 1.722397095e+00 1.722397095e+00 2.10 -3.033340186e+00 -3.033340186e+00 -1.293169519e+00 -1.293169519e+00 -2.547891607e+00 -2.547891607e+00 3.975129515e-01 3.975129515e-01 2.12 -3.202338382e+00 -3.202338382e+00 -2.028119472e+00 -2.028119472e+00 -2.652959812e+00 -2.652959812e+00 -6.500555213e-01 -6.500555213e-01 2.14 -3.341184980e+00 -3.341184980e+00 -2.614235119e+00 -2.614235119e+00 -2.748712122e+00 -2.748712122e+00 -1.478732142e+00 -1.478732142e+00 2.16 -3.455034035e+00 -3.455034035e+00 -3.078891415e+00 -3.078891415e+00 -2.833816384e+00 -2.833816384e+00 -2.133665423e+00 -2.133665423e+00 2.18 -3.548308447e+00 -3.548308447e+00 -3.443649123e+00 -3.443649123e+00 -2.906959156e+00 -2.906959156e+00 -2.649601896e+00 -2.649601896e+00 2.20 -3.624904669e+00 -3.624904669e+00 -3.726870778e+00 -3.726870778e+00 -2.967575139e+00 -2.967575139e+00 -3.055033741e+00 -3.055033741e+00 2.22 -3.687783280e+00 -3.687783280e+00 -3.943246392e+00 -3.943246392e+00 -3.015360497e+00 -3.015360497e+00 -3.373991344e+00 -3.373991344e+00 2.24 -3.739147672e+00 -3.739147672e+00 -4.104059957e+00 -4.104059957e+00 -3.049958049e+00 -3.049958049e+00 -3.626886552e+00 -3.626886552e+00 2.26 -3.780396431e+00 -3.780396431e+00 -4.218197529e+00 -4.218197529e+00 -3.071111194e+00 -3.071111194e+00 -3.829995523e+00 -3.829995523e+00 2.28 -3.812577378e+00 -3.812577378e+00 -4.293208241e+00 -4.293208241e+00 -3.079075549e+00 -3.079075549e+00 -3.994494467e+00 -3.994494467e+00 2.30 -3.836822342e+00 -3.836822342e+00 -4.336773281e+00 -4.336773281e+00 -3.075603220e+00 -3.075603220e+00 -4.127264470e+00 -4.127264470e+00 2.32 -3.854089269e+00 -3.854089269e+00 -4.357582020e+00 -4.357582020e+00 -3.064444852e+00 -3.064444852e+00 -4.233032531e+00 -4.233032531e+00 2.34 -3.865153927e+00 -3.865153927e+00 -4.364918894e+00 -4.364918894e+00 -3.050724915e+00 -3.050724915e+00 -4.315491814e+00 -4.315491814e+00 2.36 -3.870744599e+00 -3.870744599e+00 -4.366644093e+00 -4.366644093e+00 -3.038906340e+00 -3.038906340e+00 -4.378014238e+00 -4.378014238e+00 2.38 -3.871405377e+00 -3.871405377e+00 -4.366578457e+00 -4.366578457e+00 -3.030365878e+00 -3.030365878e+00 -4.423972689e+00 -4.423972689e+00 2.40 -3.867257376e+00 -3.867257376e+00 -4.364383339e+00 -4.364383339e+00 -3.023273583e+00 -3.023273583e+00 -4.455637863e+00 -4.455637863e+00 2.42 -3.858564887e+00 -3.858564887e+00 -4.358487882e+00 -4.358487882e+00 -3.014944768e+00 -3.014944768e+00 -4.474790162e+00 -4.474790162e+00 2.44 -3.845423996e+00 -3.845423996e+00 -4.348007991e+00 -4.348007991e+00 -3.003565359e+00 -3.003565359e+00 -4.482856419e+00 -4.482856419e+00 2.46 -3.827715336e+00 -3.827715336e+00 -4.332987700e+00 -4.332987700e+00 -2.988578823e+00 -2.988578823e+00 -4.480938939e+00 -4.480938939e+00 2.48 -3.805329816e+00 -3.805329816e+00 -4.314010446e+00 -4.314010446e+00 -2.970201851e+00 -2.970201851e+00 -4.469953182e+00 -4.469953182e+00 2.50 -3.778153429e+00 -3.778153429e+00 -4.291399559e+00 -4.291399559e+00 -2.948739382e+00 -2.948739382e+00 -4.450670143e+00 -4.450670143e+00 2.52 -3.746027162e+00 -3.746027162e+00 -4.265329365e+00 -4.265329365e+00 -2.924500899e+00 -2.924500899e+00 -4.423778649e+00 -4.423778649e+00 2.54 -3.708706083e+00 -3.708706083e+00 -4.235965680e+00 -4.235965680e+00 -2.897801777e+00 -2.897801777e+00 -4.389990239e+00 -4.389990239e+00 2.56 -3.665890029e+00 -3.665890029e+00 -4.203476425e+00 -4.203476425e+00 -2.868962331e+00 -2.868962331e+00 -4.350279020e+00 -4.350279020e+00 2.58 -3.617245431e+00 -3.617245431e+00 -4.168038514e+00 -4.168038514e+00 -2.838306951e+00 -2.838306951e+00 -4.305924172e+00 -4.305924172e+00 2.60 -3.562465126e+00 -3.562465126e+00 -4.129836326e+00 -4.129836326e+00 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