# 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 = 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 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 3.917748507e+03 3.917748507e+03 nan nan 0.80 nan nan nan nan 3.488516177e+03 3.488516177e+03 nan nan 0.82 nan nan nan nan 3.105042068e+03 3.105042068e+03 nan nan 0.84 nan nan nan nan 2.761987324e+03 2.761987324e+03 nan nan 0.86 nan nan nan nan 2.454533787e+03 2.454533787e+03 nan nan 0.88 nan nan nan nan 2.178545040e+03 2.178545040e+03 nan nan 0.90 3.920457965e+03 3.920457965e+03 nan nan 1.930134913e+03 1.930134913e+03 nan nan 0.92 3.545652339e+03 3.545652339e+03 nan nan 1.706148419e+03 1.706148419e+03 nan nan 0.94 3.205244777e+03 3.205244777e+03 nan nan 1.504311384e+03 1.504311384e+03 nan nan 0.96 2.895777847e+03 2.895777847e+03 nan nan 1.322187494e+03 1.322187494e+03 nan nan 0.98 2.613953544e+03 2.613953544e+03 nan nan 1.157621201e+03 1.157621201e+03 nan nan 1.00 2.357027066e+03 2.357027066e+03 3.667607374e+03 3.667607374e+03 1.008746233e+03 1.008746233e+03 4.058208950e+03 4.058208950e+03 1.02 2.122617685e+03 2.122617685e+03 3.348267792e+03 3.348267792e+03 8.739945160e+02 8.739945160e+02 3.715408002e+03 3.715408002e+03 1.04 1.908407240e+03 1.908407240e+03 3.056047927e+03 3.056047927e+03 7.517581294e+02 7.517581294e+02 3.401579416e+03 3.401579416e+03 1.06 1.712523723e+03 1.712523723e+03 2.788091872e+03 2.788091872e+03 6.406005489e+02 6.406005489e+02 3.113812476e+03 3.113812476e+03 1.08 1.533496415e+03 1.533496415e+03 2.541938852e+03 2.541938852e+03 5.393796516e+02 5.393796516e+02 2.849460325e+03 2.849460325e+03 1.10 1.369698801e+03 1.369698801e+03 2.315548902e+03 2.315548902e+03 4.470788986e+02 4.470788986e+02 2.606189657e+03 2.606189657e+03 1.12 1.219587970e+03 1.219587970e+03 2.107116876e+03 2.107116876e+03 3.629345720e+02 3.629345720e+02 2.381950435e+03 2.381950435e+03 1.14 1.081900143e+03 1.081900143e+03 1.915054902e+03 1.915054902e+03 2.914855126e+02 2.914855126e+02 2.174912583e+03 2.174912583e+03 1.16 9.554992978e+02 9.554992978e+02 1.737937754e+03 1.737937754e+03 2.375290974e+02 2.375290974e+02 1.983464671e+03 1.983464671e+03 1.18 8.393829720e+02 8.393829720e+02 1.574277942e+03 1.574277942e+03 1.964002025e+02 1.964002025e+02 1.806280354e+03 1.806280354e+03 1.20 7.325412238e+02 7.325412238e+02 1.422756760e+03 1.422756760e+03 1.646512971e+02 1.646512971e+02 1.642180465e+03 1.642180465e+03 1.22 6.340938627e+02 6.340938627e+02 1.282299363e+03 1.282299363e+03 1.397802660e+02 1.397802660e+02 1.490047322e+03 1.490047322e+03 1.24 5.433219317e+02 5.433219317e+02 1.151935081e+03 1.151935081e+03 1.199541796e+02 1.199541796e+02 1.348906866e+03 1.348906866e+03 1.26 4.595267083e+02 4.595267083e+02 1.030912528e+03 1.030912528e+03 1.039011694e+02 1.039011694e+02 1.217901032e+03 1.217901032e+03 1.28 3.821352953e+02 3.821352953e+02 9.185984250e+02 9.185984250e+02 9.071582357e+01 9.071582357e+01 1.096258278e+03 1.096258278e+03 1.30 3.109690083e+02 3.109690083e+02 8.142689998e+02 8.142689998e+02 7.971628186e+01 7.971628186e+01 9.832379075e+02 9.832379075e+02 1.32 2.523956108e+02 2.523956108e+02 7.172930254e+02 7.172930254e+02 7.039525263e+01 7.039525263e+01 8.781400365e+02 8.781400365e+02 1.34 2.064220167e+02 2.064220167e+02 6.270603236e+02 6.270603236e+02 6.237561307e+01 6.237561307e+01 7.803383692e+02 7.803383692e+02 1.36 1.700732909e+02 1.700732909e+02 5.430274069e+02 5.430274069e+02 5.538009899e+01 5.538009899e+01 6.892745307e+02 6.892745307e+02 1.38 1.411190725e+02 1.411190725e+02 4.647937883e+02 4.647937883e+02 4.921983421e+01 4.921983421e+01 6.044629429e+02 6.044629429e+02 1.40 1.178539373e+02 1.178539373e+02 3.919804199e+02 3.919804199e+02 4.376186249e+01 4.376186249e+01 5.254076797e+02 5.254076797e+02 1.42 9.896508781e+01 9.896508781e+01 3.242473454e+02 3.242473454e+02 3.890177702e+01 3.890177702e+01 4.516357324e+02 4.516357324e+02 1.44 8.347313665e+01 8.347313665e+01 2.640576596e+02 2.640576596e+02 3.455387653e+01 3.455387653e+01 3.827381958e+02 3.827381958e+02 1.46 7.067842511e+01 7.067842511e+01 2.157027994e+02 2.157027994e+02 3.064267768e+01 3.064267768e+01 3.183608735e+02 3.183608735e+02 1.48 6.003560972e+01 6.003560972e+01 1.767866795e+02 1.767866795e+02 2.710462932e+01 2.710462932e+01 2.607474954e+02 2.607474954e+02 1.50 5.111181638e+01 5.111181638e+01 1.452990662e+02 1.452990662e+02 2.388707629e+01 2.388707629e+01 2.139434613e+02 2.139434613e+02 1.52 4.356841319e+01 4.356841319e+01 1.196764241e+02 1.196764241e+02 2.094952183e+01 2.094952183e+01 1.759008653e+02 1.759008653e+02 1.54 3.714375180e+01 3.714375180e+01 9.870761315e+01 9.870761315e+01 1.826535348e+01 1.826535348e+01 1.448594588e+02 1.448594588e+02 1.56 3.162940187e+01 3.162940187e+01 8.147411831e+01 8.147411831e+01 1.581548254e+01 1.581548254e+01 1.194195594e+02 1.194195594e+02 1.58 2.686064981e+01 2.686064981e+01 6.726472384e+01 6.726472384e+01 1.358514348e+01 1.358514348e+01 9.848873224e+01 9.848873224e+01 1.60 2.271961550e+01 2.271961550e+01 5.550278230e+01 5.550278230e+01 1.155966677e+01 1.155966677e+01 8.121668490e+01 8.121668490e+01 1.62 1.911548406e+01 1.911548406e+01 4.572847423e+01 4.572847423e+01 9.724028336e+00 9.724028336e+00 6.692169842e+01 6.692169842e+01 1.64 1.597630726e+01 1.597630726e+01 3.758626441e+01 3.758626441e+01 8.065896364e+00 8.065896364e+00 5.505130658e+01 5.505130658e+01 1.66 1.323981178e+01 1.323981178e+01 3.079298248e+01 3.079298248e+01 6.574045487e+00 6.574045487e+00 4.516319417e+01 4.516319417e+01 1.68 1.084848565e+01 1.084848565e+01 2.511615068e+01 2.511615068e+01 5.237848414e+00 5.237848414e+00 3.690921567e+01 3.690921567e+01 1.70 8.751773315e+00 8.751773315e+00 2.036337783e+01 2.036337783e+01 4.048946244e+00 4.048946244e+00 3.001094539e+01 3.001094539e+01 1.72 6.909078371e+00 6.909078371e+00 1.637538089e+01 1.637538089e+01 2.999701323e+00 2.999701323e+00 2.424116852e+01 2.424116852e+01 1.74 5.291846994e+00 5.291846994e+00 1.302033723e+01 1.302033723e+01 2.082580773e+00 2.082580773e+00 1.941562689e+01 1.941562689e+01 1.76 3.878120907e+00 3.878120907e+00 1.019734091e+01 1.019734091e+01 1.289870002e+00 1.289870002e+00 1.538599591e+01 1.538599591e+01 1.78 2.649419114e+00 2.649419114e+00 7.833994256e+00 7.833994256e+00 6.143025130e-01 6.143025130e-01 1.203091456e+01 1.203091456e+01 1.80 1.590620936e+00 1.590620936e+00 5.870196974e+00 5.870196974e+00 4.764390992e-02 4.764390992e-02 9.249014557e+00 9.249014557e+00 1.82 6.898751976e-01 6.898751976e-01 4.252518085e+00 4.252518085e+00 -4.200833013e-01 -4.200833013e-01 6.955858002e+00 6.955858002e+00 1.84 -6.467985967e-02 -6.467985967e-02 2.930372216e+00 2.930372216e+00 -8.004055421e-01 -8.004055421e-01 5.078164126e+00 5.078164126e+00 1.86 -6.858935531e-01 -6.858935531e-01 1.856768919e+00 1.856768919e+00 -1.104849866e+00 -1.104849866e+00 3.550657817e+00 3.550657817e+00 1.88 -1.188162503e+00 -1.188162503e+00 9.891999149e-01 9.891999149e-01 -1.345079380e+00 -1.345079380e+00 2.317254744e+00 2.317254744e+00 1.90 -1.588563164e+00 -1.588563164e+00 2.893121424e-01 2.893121424e-01 -1.532445488e+00 -1.532445488e+00 1.328174140e+00 1.328174140e+00 1.92 -1.904103206e+00 -1.904103206e+00 -2.763208256e-01 -2.763208256e-01 -1.676626604e+00 -1.676626604e+00 5.385008697e-01 5.385008697e-01 1.94 -2.149608048e+00 -2.149608048e+00 -7.361881273e-01 -7.361881273e-01 -1.787043539e+00 -1.787043539e+00 -9.168379730e-02 -9.168379730e-02 1.96 -2.338130754e+00 -2.338130754e+00 -1.114885746e+00 -1.114885746e+00 -1.872351826e+00 -1.872351826e+00 -5.949305805e-01 -5.949305805e-01 1.98 -2.482384629e+00 -2.482384629e+00 -1.435344128e+00 -1.435344128e+00 -1.941039702e+00 -1.941039702e+00 -9.991616862e-01 -9.991616862e-01 2.00 -2.595382598e+00 -2.595382598e+00 -1.718040525e+00 -1.718040525e+00 -2.001212121e+00 -2.001212121e+00 -1.330945293e+00 -1.330945293e+00 2.02 -2.689287488e+00 -2.689287488e+00 -1.976876032e+00 -1.976876032e+00 -2.058511514e+00 -2.058511514e+00 -1.613222793e+00 -1.613222793e+00 2.04 -2.768102349e+00 -2.768102349e+00 -2.215742572e+00 -2.215742572e+00 -2.113931648e+00 -2.113931648e+00 -1.857240277e+00 -1.857240277e+00 2.06 -2.833225196e+00 -2.833225196e+00 -2.435855348e+00 -2.435855348e+00 -2.167169987e+00 -2.167169987e+00 -2.069655153e+00 -2.069655153e+00 2.08 -2.886769249e+00 -2.886769249e+00 -2.638615749e+00 -2.638615749e+00 -2.217931484e+00 -2.217931484e+00 -2.256078625e+00 -2.256078625e+00 2.10 -2.930888690e+00 -2.930888690e+00 -2.825402222e+00 -2.825402222e+00 -2.265926412e+00 -2.265926412e+00 -2.421449855e+00 -2.421449855e+00 2.12 -2.967714046e+00 -2.967714046e+00 -2.996949753e+00 -2.996949753e+00 -2.310735244e+00 -2.310735244e+00 -2.569374003e+00 -2.569374003e+00 2.14 -2.999317282e+00 -2.999317282e+00 -3.151960801e+00 -3.151960801e+00 -2.350740988e+00 -2.350740988e+00 -2.702960004e+00 -2.702960004e+00 2.16 -3.027757357e+00 -3.027757357e+00 -3.287978326e+00 -3.287978326e+00 -2.383723279e+00 -2.383723279e+00 -2.825535864e+00 -2.825535864e+00 2.18 -3.055352863e+00 -3.055352863e+00 -3.402866768e+00 -3.402866768e+00 -2.407611169e+00 -2.407611169e+00 -2.938925889e+00 -2.938925889e+00 2.20 -3.083313688e+00 -3.083313688e+00 -3.496247552e+00 -3.496247552e+00 -2.421288611e+00 -2.421288611e+00 -3.044740657e+00 -3.044740657e+00 2.22 -3.111376055e+00 -3.111376055e+00 -3.568290853e+00 -3.568290853e+00 -2.424037701e+00 -2.424037701e+00 -3.144375131e+00 -3.144375131e+00 2.24 -3.138588426e+00 -3.138588426e+00 -3.619684188e+00 -3.619684188e+00 -2.415721282e+00 -2.415721282e+00 -3.239105050e+00 -3.239105050e+00 2.26 -3.163506303e+00 -3.163506303e+00 -3.653331204e+00 -3.653331204e+00 -2.398462554e+00 -2.398462554e+00 -3.329156626e+00 -3.329156626e+00 2.28 -3.184587739e+00 -3.184587739e+00 -3.672660122e+00 -3.672660122e+00 -2.374936238e+00 -2.374936238e+00 -3.413357074e+00 -3.413357074e+00 2.30 -3.200565495e+00 -3.200565495e+00 -3.681120085e+00 -3.681120085e+00 -2.347857533e+00 -2.347857533e+00 -3.490286982e+00 -3.490286982e+00 2.32 -3.210478654e+00 -3.210478654e+00 -3.682243498e+00 -3.682243498e+00 -2.320045900e+00 -2.320045900e+00 -3.558558912e+00 -3.558558912e+00 2.34 -3.214318843e+00 -3.214318843e+00 -3.679606074e+00 -3.679606074e+00 -2.294382465e+00 -2.294382465e+00 -3.616754262e+00 -3.616754262e+00 2.36 -3.212280681e+00 -3.212280681e+00 -3.675638972e+00 -3.675638972e+00 -2.272615721e+00 -2.272615721e+00 -3.664065098e+00 -3.664065098e+00 2.38 -3.204527899e+00 -3.204527899e+00 -3.670265430e+00 -3.670265430e+00 -2.254113673e+00 -2.254113673e+00 -3.700835146e+00 -3.700835146e+00 2.40 -3.191143519e+00 -3.191143519e+00 -3.662715081e+00 -3.662715081e+00 -2.237712551e+00 -2.237712551e+00 -3.727341839e+00 -3.727341839e+00 2.42 -3.172541091e+00 -3.172541091e+00 -3.652162579e+00 -3.652162579e+00 -2.222201489e+00 -2.222201489e+00 -3.743973598e+00 -3.743973598e+00 2.44 -3.149550240e+00 -3.149550240e+00 -3.637818931e+00 -3.637818931e+00 -2.206406830e+00 -2.206406830e+00 -3.751184179e+00 -3.751184179e+00 2.46 -3.122438560e+00 -3.122438560e+00 -3.618913500e+00 -3.618913500e+00 -2.189173273e+00 -2.189173273e+00 -3.749327526e+00 -3.749327526e+00 2.48 -3.090822256e+00 -3.090822256e+00 -3.595294119e+00 -3.595294119e+00 -2.170009054e+00 -2.170009054e+00 -3.738771985e+00 -3.738771985e+00 2.50 -3.054290333e+00 -3.054290333e+00 -3.567158857e+00 -3.567158857e+00 -2.149063129e+00 -2.149063129e+00 -3.720250124e+00 -3.720250124e+00 2.52 -3.012428046e+00 -3.012428046e+00 -3.534807208e+00 -3.534807208e+00 -2.126511088e+00 -2.126511088e+00 -3.694867732e+00 -3.694867732e+00 2.54 -2.964786762e+00 -2.964786762e+00 -3.498734754e+00 -3.498734754e+00 -2.102530431e+00 -2.102530431e+00 -3.663747493e+00 -3.663747493e+00 2.56 -2.910912616e+00 -2.910912616e+00 -3.459451049e+00 -3.459451049e+00 -2.077300425e+00 -2.077300425e+00 -3.627863336e+00 -3.627863336e+00 2.58 -2.850568053e+00 -2.850568053e+00 -3.417470879e+00 -3.417470879e+00 -2.051001958e+00 -2.051001958e+00 -3.588002342e+00 -3.588002342e+00 2.60 -2.784929140e+00 -2.784929140e+00 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