# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Groger-R-Vitek-V-Dlouhy-A--Co-Cr-Fe-Mn-Ni # implementation = 2020--Groger-R--Co-Cr-Fe-Mn-Ni--LAMMPS--ipr1 # composition = MnNi # 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 2022-05-24 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 nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan 2.107921585e+05 2.107921585e+05 nan nan 0.90 nan nan nan nan 1.608924905e+05 1.608924905e+05 nan nan 0.92 nan nan nan nan 1.235286448e+05 1.235286448e+05 nan nan 0.94 nan nan nan nan 9.537559040e+04 9.537559040e+04 nan nan 0.96 nan nan nan nan 7.403522067e+04 7.403522067e+04 nan nan 0.98 nan nan nan nan 5.776586225e+04 5.776586225e+04 nan nan 1.00 6.956107168e+04 6.956107168e+04 nan nan 4.529411750e+04 4.529411750e+04 nan nan 1.02 5.479734183e+04 5.479734183e+04 nan nan 3.568298396e+04 3.568298396e+04 nan nan 1.04 4.336254288e+04 4.336254288e+04 nan nan 2.823874023e+04 2.823874023e+04 nan nan 1.06 3.446292988e+04 3.446292988e+04 nan nan 2.244474448e+04 2.244474448e+04 nan nan 1.08 2.750401392e+04 2.750401392e+04 nan nan 1.791404513e+04 1.791404513e+04 nan nan 1.10 2.203811037e+04 2.203811037e+04 nan nan 1.435524162e+04 1.435524162e+04 nan nan 1.12 1.772631261e+04 1.772631261e+04 2.611441880e+04 2.611441880e+04 1.154773631e+04 1.154773631e+04 3.076510689e+04 3.076510689e+04 1.14 1.431076256e+04 1.431076256e+04 2.108297282e+04 2.108297282e+04 9.323685084e+03 9.323685084e+03 2.484019475e+04 2.484019475e+04 1.16 1.159431018e+04 1.159431018e+04 1.708133328e+04 1.708133328e+04 7.554756852e+03 7.554756852e+03 2.012770445e+04 2.012770445e+04 1.18 9.425510755e+03 9.425510755e+03 1.388641874e+04 1.388641874e+04 6.142370085e+03 6.142370085e+03 1.636502442e+04 1.636502442e+04 1.20 7.687501272e+03 7.687501272e+03 1.132608677e+04 1.132608677e+04 5.010452530e+03 5.010452530e+03 1.334950555e+04 1.334950555e+04 1.22 6.289709790e+03 6.289709790e+03 9.266921150e+03 9.266921150e+03 4.100044753e+03 4.100044753e+03 1.092408417e+04 1.092408417e+04 1.24 5.161643206e+03 5.161643206e+03 7.605081774e+03 7.605081774e+03 3.365256869e+03 3.365256869e+03 8.966512534e+03 8.966512534e+03 1.26 4.248210511e+03 4.248210511e+03 6.259417945e+03 6.259417945e+03 2.770224967e+03 2.770224967e+03 7.381251420e+03 7.381251420e+03 1.28 3.506188007e+03 3.506188007e+03 5.166259597e+03 5.166259597e+03 2.286810057e+03 2.286810057e+03 6.093339346e+03 6.093339346e+03 1.30 2.901533679e+03 2.901533679e+03 4.275459380e+03 4.275459380e+03 1.892849163e+03 1.892849163e+03 5.043735140e+03 5.043735140e+03 1.32 2.407336776e+03 2.407336776e+03 3.547375217e+03 3.547375217e+03 1.570821516e+03 1.570821516e+03 4.185764523e+03 4.185764523e+03 1.34 2.002246945e+03 2.002246945e+03 2.950557421e+03 2.950557421e+03 1.306826831e+03 1.306826831e+03 3.482397314e+03 3.482397314e+03 1.36 1.669266709e+03 1.669266709e+03 2.459968114e+03 2.459968114e+03 1.089798519e+03 1.089798519e+03 2.904151962e+03 2.904151962e+03 1.38 1.394818532e+03 1.394818532e+03 2.055607353e+03 2.055607353e+03 9.108960845e+02 9.108960845e+02 2.427477954e+03 2.427477954e+03 1.40 1.168021654e+03 1.168021654e+03 1.721447683e+03 1.721447683e+03 7.630343766e+02 7.630343766e+02 2.033501541e+03 2.033501541e+03 1.42 9.801294035e+02 9.801294035e+02 1.444603951e+03 1.444603951e+03 6.405172983e+02 6.405172983e+02 1.707049347e+03 1.707049347e+03 1.44 8.240888083e+02 8.240888083e+02 1.214685250e+03 1.214685250e+03 5.387514400e+02 5.387514400e+02 1.435885397e+03 1.435885397e+03 1.46 6.941957661e+02 6.941957661e+02 1.023287709e+03 1.023287709e+03 4.540217243e+02 4.540217243e+02 1.210113006e+03 1.210113006e+03 1.48 5.858233518e+02 5.858233518e+02 8.635950764e+02 8.635950764e+02 3.833148348e+02 3.833148348e+02 1.021704394e+03 1.021704394e+03 1.50 4.952080383e+02 4.952080383e+02 7.300635955e+02 7.300635955e+02 3.241799937e+02 3.241799937e+02 8.641293052e+02 8.641293052e+02 1.52 4.192802758e+02 4.192802758e+02 6.181717528e+02 6.181717528e+02 2.746182858e+02 2.746182858e+02 7.320611783e+02 7.320611783e+02 1.54 3.555300253e+02 3.555300253e+02 5.242220541e+02 5.242220541e+02 2.329950877e+02 2.329950877e+02 6.211439919e+02 6.211439919e+02 1.56 3.018994328e+02 3.018994328e+02 4.451829984e+02 4.451829984e+02 1.979699862e+02 1.979699862e+02 5.278062397e+02 5.278062397e+02 1.58 2.566972989e+02 2.566972989e+02 3.785628108e+02 3.785628108e+02 1.684409473e+02 1.684409473e+02 4.491121676e+02 4.491121676e+02 1.60 2.185301907e+02 2.185301907e+02 3.223087332e+02 3.223087332e+02 1.435000102e+02 1.435000102e+02 3.826426645e+02 3.826426645e+02 1.62 1.862474125e+02 1.862474125e+02 2.747254695e+02 2.747254695e+02 1.223973666e+02 1.223973666e+02 3.263995678e+02 3.263995678e+02 1.64 1.588961096e+02 1.588961096e+02 2.344092314e+02 2.344092314e+02 1.045121264e+02 1.045121264e+02 2.787287621e+02 2.787287621e+02 1.66 1.356857414e+02 1.356857414e+02 2.001952956e+02 2.001952956e+02 8.932909313e+01 8.932909313e+01 2.382579278e+02 2.382579278e+02 1.68 1.159590880e+02 1.159590880e+02 1.711152839e+02 1.711152839e+02 7.641985228e+01 7.641985228e+01 2.038458766e+02 2.038458766e+02 1.70 9.916858067e+01 9.916858067e+01 1.463623894e+02 1.463623894e+02 6.542738693e+01 6.542738693e+01 1.745415878e+02 1.745415878e+02 1.72 8.485714152e+01 8.485714152e+01 1.252631463e+02 1.252631463e+02 5.605362578e+01 5.605362578e+01 1.495510519e+02 1.495510519e+02 1.74 7.264256310e+01 7.264256310e+01 1.072543646e+02 1.072543646e+02 4.804926445e+01 4.804926445e+01 1.282100948e+02 1.282100948e+02 1.76 6.220474360e+01 6.220474360e+01 9.186405161e+01 9.186405161e+01 4.120542796e+01 4.120542796e+01 1.099621559e+02 1.099621559e+02 1.78 5.327504527e+01 5.327504527e+01 7.869571106e+01 7.869571106e+01 3.534667833e+01 3.534667833e+01 9.433992125e+01 9.433992125e+01 1.80 4.562726159e+01 4.562726159e+01 6.741578003e+01 6.741578003e+01 3.032543092e+01 3.032543092e+01 8.095010814e+01 8.095010814e+01 1.82 3.907065102e+01 3.907065102e+01 5.774323698e+01 5.774323698e+01 2.601736000e+01 2.601736000e+01 6.946119753e+01 6.946119753e+01 1.84 3.344424509e+01 3.344424509e+01 4.944081963e+01 4.944081963e+01 2.231743080e+01 2.231743080e+01 5.959329468e+01 5.959329468e+01 1.86 2.861189044e+01 2.861189044e+01 4.230793466e+01 4.230793466e+01 1.913678771e+01 1.913678771e+01 5.110969686e+01 5.110969686e+01 1.88 2.445815647e+01 2.445815647e+01 3.617479454e+01 3.617479454e+01 1.640018488e+01 1.640018488e+01 4.380985852e+01 4.380985852e+01 1.90 2.088511568e+01 2.088511568e+01 3.089750109e+01 3.089750109e+01 1.404380194e+01 1.404380194e+01 3.752352054e+01 3.752352054e+01 1.92 1.780957840e+01 1.780957840e+01 2.635395298e+01 2.635395298e+01 1.201344344e+01 1.201344344e+01 3.210605253e+01 3.210605253e+01 1.94 1.516073786e+01 1.516073786e+01 2.244025764e+01 2.244025764e+01 1.026303775e+01 1.026303775e+01 2.743441061e+01 2.743441061e+01 1.96 1.287826039e+01 1.287826039e+01 1.906773574e+01 1.906773574e+01 8.753282426e+00 8.753282426e+00 2.340376528e+01 2.340376528e+01 1.98 1.091070425e+01 1.091070425e+01 1.616050296e+01 1.616050296e+01 7.450528559e+00 7.450528559e+00 1.992462097e+01 1.992462097e+01 2.00 9.214171805e+00 9.214171805e+00 1.365369693e+01 1.365369693e+01 6.326010846e+00 6.326010846e+00 1.692050378e+01 1.692050378e+01 2.02 7.751071390e+00 7.751071390e+00 1.149184878e+01 1.149184878e+01 5.355120469e+00 5.355120469e+00 1.432592987e+01 1.432592987e+01 2.04 6.489138920e+00 6.489138920e+00 9.627476068e+00 9.627476068e+00 4.516770841e+00 4.516770841e+00 1.208476748e+01 1.208476748e+01 2.06 5.400731168e+00 5.400731168e+00 8.019795120e+00 8.019795120e+00 3.792814085e+00 3.792814085e+00 1.014883306e+01 1.014883306e+01 2.08 4.462158523e+00 4.462158523e+00 6.633792905e+00 6.633792905e+00 3.167656843e+00 3.167656843e+00 8.476708965e+00 8.476708965e+00 2.10 3.653110029e+00 3.653110029e+00 5.439382061e+00 5.439382061e+00 2.627896054e+00 2.627896054e+00 7.032787985e+00 7.032787985e+00 2.12 2.956071675e+00 2.956071675e+00 4.410665366e+00 4.410665366e+00 2.161992683e+00 2.161992683e+00 5.786455083e+00 5.786455083e+00 2.14 2.355958783e+00 2.355958783e+00 3.525336639e+00 3.525336639e+00 1.760007352e+00 1.760007352e+00 4.711357977e+00 4.711357977e+00 2.16 1.839803268e+00 1.839803268e+00 2.764173956e+00 2.764173956e+00 1.413376850e+00 1.413376850e+00 3.784706871e+00 3.784706871e+00 2.18 1.396447194e+00 1.396447194e+00 2.110610252e+00 2.110610252e+00 1.114724876e+00 1.114724876e+00 2.986741446e+00 2.986741446e+00 2.20 1.016295548e+00 1.016295548e+00 1.550369175e+00 1.550369175e+00 8.577016587e-01 8.577016587e-01 2.300375789e+00 2.300375789e+00 2.22 6.910703588e-01 6.910703588e-01 1.071117559e+00 1.071117559e+00 6.368287211e-01 6.368287211e-01 1.710827113e+00 1.710827113e+00 2.24 4.135085584e-01 4.135085584e-01 6.620710437e-01 6.620710437e-01 4.473176756e-01 4.473176756e-01 1.205271931e+00 1.205271931e+00 2.26 1.772896211e-01 1.772896211e-01 3.138611345e-01 3.138611345e-01 2.850202185e-01 2.850202185e-01 7.726113980e-01 7.726113980e-01 2.28 -2.306449128e-02 -2.306449128e-02 1.837467352e-02 1.837467352e-02 1.463587509e-01 1.463587509e-01 4.032289688e-01 4.032289688e-01 2.30 -1.923024174e-01 -1.923024174e-01 -2.314178726e-01 -2.314178726e-01 2.824722345e-02 2.824722345e-02 8.875297711e-02 8.875297711e-02 2.32 -3.345352783e-01 -3.345352783e-01 -4.416033861e-01 -4.416033861e-01 -7.197075518e-02 -7.197075518e-02 -1.781045226e-01 -1.781045226e-01 2.34 -4.532960646e-01 -4.532960646e-01 -6.174469993e-01 -6.174469993e-01 -1.565752077e-01 -1.565752077e-01 -4.036715314e-01 -4.036715314e-01 2.36 -5.516610906e-01 -5.516610906e-01 -7.635474605e-01 -7.635474605e-01 -2.275673234e-01 -2.275673234e-01 -5.934381003e-01 -5.934381003e-01 2.38 -6.323465579e-01 -6.323465579e-01 -8.839706511e-01 -8.839706511e-01 -2.867534935e-01 -2.867534935e-01 -7.521612934e-01 -7.521612934e-01 2.40 -6.977290014e-01 -6.977290014e-01 -9.822624879e-01 -9.822624879e-01 -3.357158682e-01 -3.357158682e-01 -8.839515307e-01 -8.839515307e-01 2.42 -7.498869235e-01 -7.498869235e-01 -1.061508198e+00 -1.061508198e+00 -3.758353938e-01 -3.758353938e-01 -9.923448599e-01 -9.923448599e-01 2.44 -7.906393859e-01 -7.906393859e-01 -1.124388879e+00 -1.124388879e+00 -4.083173644e-01 -4.083173644e-01 -1.080401868e+00 -1.080401868e+00 2.46 -8.215791267e-01 -8.215791267e-01 -1.173229990e+00 -1.173229990e+00 -4.342134009e-01 -4.342134009e-01 -1.150810769e+00 -1.150810769e+00 2.48 -8.441009751e-01 -8.441009751e-01 -1.210042932e+00 -1.210042932e+00 -4.544403596e-01 -4.544403596e-01 -1.205924875e+00 -1.205924875e+00 2.50 -8.594262220e-01 -8.594262220e-01 -1.236560659e+00 -1.236560659e+00 -4.697966014e-01 -4.697966014e-01 -1.247823328e+00 -1.247823328e+00 2.52 -8.686235109e-01 -8.686235109e-01 -1.254268180e+00 -1.254268180e+00 -4.809759889e-01 -4.809759889e-01 -1.278307922e+00 -1.278307922e+00 2.54 -8.726267290e-01 -8.726267290e-01 -1.264428639e+00 -1.264428639e+00 -4.885799244e-01 -4.885799244e-01 -1.298942617e+00 -1.298942617e+00 2.56 -8.722503122e-01 -8.722503122e-01 -1.268105704e+00 -1.268105704e+00 -4.931276982e-01 -4.931276982e-01 -1.311127377e+00 -1.311127377e+00 2.58 -8.682022923e-01 -8.682022923e-01 -1.266212842e+00 -1.266212842e+00 -4.950653784e-01 -4.950653784e-01 -1.316099057e+00 -1.316099057e+00 2.60 -8.610928079e-01 -8.610928079e-01 -1.259573970e+00 -1.259573970e+00 -4.947734377e-01 -4.947734377e-01 -1.314933320e+00 -1.314933320e+00 2.62 -8.514417722e-01 -8.514417722e-01 -1.248886314e+00 -1.248886314e+00 -4.925732906e-01 -4.925732906e-01 -1.308560636e+00 -1.308560636e+00 2.64 -8.396921543e-01 -8.396921543e-01 -1.234742679e+00 -1.234742679e+00 -4.887384367e-01 -4.887384367e-01 -1.297789184e+00 -1.297789184e+00 2.66 -8.262173117e-01 -8.262173117e-01 -1.217702839e+00 -1.217702839e+00 -4.835290051e-01 -4.835290051e-01 -1.283319321e+00 -1.283319321e+00 2.68 -8.113265857e-01 -8.113265857e-01 -1.198273041e+00 -1.198273041e+00 -4.771808716e-01 -4.771808716e-01 -1.265760116e+00 -1.265760116e+00 2.70 -7.952702739e-01 -7.952702739e-01 -1.176892637e+00 -1.176892637e+00 -4.698984204e-01 -4.698984204e-01 -1.245657733e+00 -1.245657733e+00 2.72 -7.782744712e-01 -7.782744712e-01 -1.153928318e+00 -1.153928318e+00 -4.618511768e-01 -4.618511768e-01 -1.223492171e+00 -1.223492171e+00 2.74 -7.605772102e-01 -7.605772102e-01 -1.129685082e+00 -1.129685082e+00 -4.531788602e-01 -4.531788602e-01 -1.199679660e+00 -1.199679660e+00 2.76 -7.423892011e-01 -7.423892011e-01 -1.104427050e+00 -1.104427050e+00 -4.440014149e-01 -4.440014149e-01 -1.174579333e+00 -1.174579333e+00 2.78 -7.238914718e-01 -7.238914718e-01 -1.078383017e+00 -1.078383017e+00 -4.344214523e-01 -4.344214523e-01 -1.148498941e+00 -1.148498941e+00 2.80 -7.052379140e-01 -7.052379140e-01 -1.051750727e+00 -1.051750727e+00 -4.245260947e-01 -4.245260947e-01 -1.121699756e+00 -1.121699756e+00 2.82 -6.865574164e-01 -6.865574164e-01 -1.024700551e+00 -1.024700551e+00 -4.143885488e-01 -4.143885488e-01 -1.094400744e+00 -1.094400744e+00 2.84 -6.679556383e-01 -6.679556383e-01 -9.973786162e-01 -9.973786162e-01 -4.040694424e-01 -4.040694424e-01 -1.066782117e+00 -1.066782117e+00 2.86 -6.495164685e-01 -6.495164685e-01 -9.699094896e-01 -9.699094896e-01 -3.936179574e-01 -3.936179574e-01 -1.038990323e+00 -1.038990323e+00 2.88 -6.313032091e-01 -6.313032091e-01 -9.424028049e-01 -9.424028049e-01 -3.830771409e-01 -3.830771409e-01 -1.011157484e+00 -1.011157484e+00 2.90 -6.133595193e-01 -6.133595193e-01 -9.149648298e-01 -9.149648298e-01 -3.724943502e-01 -3.724943502e-01 -9.834127585e-01 -9.834127585e-01 2.92 -5.957101477e-01 -5.957101477e-01 -8.876915276e-01 -8.876915276e-01 -3.619133651e-01 -3.619133651e-01 -9.558698073e-01 -9.558698073e-01 2.94 -5.783614808e-01 -5.783614808e-01 -8.606679538e-01 -8.606679538e-01 -3.513729866e-01 -3.513729866e-01 -9.286140706e-01 -9.286140706e-01 2.96 -5.613027794e-01 -5.613027794e-01 -8.339695430e-01 -8.339695430e-01 -3.409076586e-01 -3.409076586e-01 -9.017137872e-01 -9.017137872e-01 2.98 -5.445364153e-01 -5.445364153e-01 -8.076631863e-01 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