# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Ostovari-Moghaddam-A-Fereidonnejad-R-Moaddeli-M-et-al--Zr-Fe # implementation = 2025--Ostovari-Moghaddam-A--Zr-Fe--LAMMPS--ipr1 # composition = FeZr3 # 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 2025-07-01 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 3.899296626e+02 nan nan 0.92 3.680269640e+02 nan nan 0.94 3.472686387e+02 nan nan 0.96 3.275971785e+02 nan nan 0.98 3.089578780e+02 3.810221481e+02 nan 1.00 2.912987025e+02 3.610710372e+02 nan 1.02 2.745701620e+02 3.420983464e+02 3.558658227e+02 1.04 2.587251900e+02 3.240575569e+02 3.379369270e+02 1.06 2.437190289e+02 3.069043117e+02 3.208488354e+02 1.08 2.295091204e+02 2.905963178e+02 3.045635463e+02 1.10 2.160550002e+02 2.750932521e+02 2.890447261e+02 1.12 2.033181985e+02 2.603566723e+02 2.742576380e+02 1.14 1.912621445e+02 2.463499312e+02 2.601690745e+02 1.16 1.798520754e+02 2.330380945e+02 2.467472915e+02 1.18 1.690549496e+02 2.203878630e+02 2.339619465e+02 1.20 1.588393643e+02 2.083674978e+02 2.217840382e+02 1.22 1.491754760e+02 1.969467485e+02 2.101858489e+02 1.24 1.400349260e+02 1.860967853e+02 1.991408898e+02 1.26 1.313907680e+02 1.757901336e+02 1.886238477e+02 1.28 1.232174001e+02 1.660006117e+02 1.786105348e+02 1.30 1.154904997e+02 1.567032714e+02 1.690778396e+02 1.32 1.081869610e+02 1.478743410e+02 1.600036809e+02 1.34 1.012848363e+02 1.394911710e+02 1.513669628e+02 1.36 9.476327922e+01 1.315321823e+02 1.431475323e+02 1.38 8.860249104e+01 1.239768166e+02 1.353261381e+02 1.40 8.278366958e+01 1.168054892e+02 1.278843914e+02 1.42 7.728896038e+01 1.099995437e+02 1.208047285e+02 1.44 7.210141022e+01 1.035412089e+02 1.140703746e+02 1.46 6.720492288e+01 9.741355776e+01 1.076653097e+02 1.48 6.258421698e+01 9.160046795e+01 1.015742349e+02 1.50 5.822478589e+01 8.608658444e+01 9.578254154e+01 1.52 5.411285945e+01 8.085728366e+01 9.027628039e+01 1.54 5.023536764e+01 7.589863932e+01 8.504213291e+01 1.56 4.657990593e+01 7.119738979e+01 8.006738338e+01 1.58 4.313470228e+01 6.674090703e+01 7.533989246e+01 1.60 3.988858580e+01 6.251716681e+01 7.084807160e+01 1.62 3.683095684e+01 5.851472046e+01 6.658085879e+01 1.64 3.395175858e+01 5.472266780e+01 6.252769524e+01 1.66 3.124145000e+01 5.113063132e+01 5.867850306e+01 1.68 2.869098008e+01 4.772873165e+01 5.502366393e+01 1.70 2.629176339e+01 4.450756402e+01 5.155399867e+01 1.72 2.403565673e+01 4.145817592e+01 4.826074770e+01 1.74 2.191493698e+01 3.857204573e+01 4.513555236e+01 1.76 1.992228005e+01 3.584106237e+01 4.217043702e+01 1.78 1.805074081e+01 3.325750588e+01 3.935779190e+01 1.80 1.629373398e+01 3.081402889e+01 3.669035685e+01 1.82 1.464501608e+01 2.850363896e+01 3.416120554e+01 1.84 1.309866812e+01 2.631968179e+01 3.176373059e+01 1.86 1.164907922e+01 2.425582511e+01 2.949162919e+01 1.88 1.029093103e+01 2.230604339e+01 2.733888945e+01 1.90 9.019182931e+00 2.046460330e+01 2.529977729e+01 1.92 7.829057893e+00 1.872604972e+01 2.336882391e+01 1.94 6.716029138e+00 1.708519255e+01 2.154081384e+01 1.96 5.675807390e+00 1.553709406e+01 1.981077346e+01 1.98 4.704328784e+00 1.407705681e+01 1.817396012e+01 2.00 3.797743370e+00 1.270061222e+01 1.662585162e+01 2.02 2.952404197e+00 1.140350959e+01 1.516213626e+01 2.04 2.164856929e+00 1.018170572e+01 1.377870328e+01 2.06 1.431829989e+00 9.031354926e+00 1.247163367e+01 2.08 7.502251912e-01 7.948799607e+00 1.123719156e+01 2.10 1.171088404e-01 6.930561211e+00 1.007181576e+01 2.12 -4.702967177e-01 5.973331649e+00 8.972111893e+00 2.14 -1.014621128e+00 5.073965108e+00 7.934844706e+00 2.16 -1.518353647e+00 4.229470238e+00 6.956930841e+00 2.18 -1.983850392e+00 3.437002739e+00 6.035431877e+00 2.20 -2.413341208e+00 2.693858267e+00 5.167547689e+00 2.22 -2.808936208e+00 1.997465698e+00 4.350610101e+00 2.24 -3.172631966e+00 1.345380705e+00 3.582076848e+00 2.26 -3.506317406e+00 7.352796380e-01 2.859525771e+00 2.28 -3.811779394e+00 1.649536969e-01 2.180649302e+00 2.30 -4.090708039e+00 -3.676966134e-01 1.543249192e+00 2.32 -4.344701733e+00 -8.646667765e-01 9.452314577e-01 2.34 -4.575271928e+00 -1.327853291e+00 3.846015843e-01 2.36 -4.783847679e+00 -1.759058463e+00 -1.405400737e-01 2.38 -4.971779941e+00 -2.159994980e+00 -6.320026859e-01 2.40 -5.140345665e+00 -2.532290242e+00 -1.091509123e+00 2.42 -5.290751670e+00 -2.877490514e+00 -1.520699962e+00 2.44 -5.424138324e+00 -3.197064858e+00 -1.921137306e+00 2.46 -5.541583037e+00 -3.492408887e+00 -2.294308418e+00 2.48 -5.644103571e+00 -3.764848336e+00 -2.641629210e+00 2.50 -5.732661184e+00 -4.015642465e+00 -2.964447559e+00 2.52 -5.808163612e+00 -4.245987291e+00 -3.264046468e+00 2.54 -5.871467893e+00 -4.457018676e+00 -3.541647106e+00 2.56 -5.923383054e+00 -4.649815258e+00 -3.798411680e+00 2.58 -5.964672653e+00 -4.825401239e+00 -4.035446193e+00 2.60 -5.996057191e+00 -4.984749053e+00 -4.253803080e+00 2.62 -6.018216400e+00 -5.128781886e+00 -4.454483702e+00 2.64 -6.031791417e+00 -5.258376093e+00 -4.638440749e+00 2.66 -6.037386835e+00 -5.374363483e+00 -4.806580522e+00 2.68 -6.035572659e+00 -5.477533505e+00 -4.959765106e+00 2.70 -6.026886154e+00 -5.568635321e+00 -5.098814451e+00 2.72 -6.011833599e+00 -5.648379788e+00 -5.224508358e+00 2.74 -5.990891946e+00 -5.717441330e+00 -5.337588362e+00 2.76 -5.964510405e+00 -5.776459734e+00 -5.438759541e+00 2.78 -5.933111925e+00 -5.826041851e+00 -5.528692236e+00 2.80 -5.897094621e+00 -5.866763214e+00 -5.608023691e+00 2.82 -5.856833111e+00 -5.899169586e+00 -5.677359617e+00 2.84 -5.812679788e+00 -5.923778422e+00 -5.737275687e+00 2.86 -5.764966025e+00 -5.941080265e+00 -5.788318957e+00 2.88 -5.714003317e+00 -5.951540080e+00 -5.831009225e+00 2.90 -5.660084366e+00 -5.955598510e+00 -5.865840324e+00 2.92 -5.603484103e+00 -5.953673085e+00 -5.893281358e+00 2.94 -5.544460661e+00 -5.946159366e+00 -5.913777876e+00 2.96 -5.483256292e+00 -5.933432027e+00 -5.927752996e+00 2.98 -5.420098247e+00 -5.915845897e+00 -5.935608475e+00 3.00 -5.355199592e+00 -5.893736945e+00 -5.937725727e+00 3.02 -5.288759995e+00 -5.867423211e+00 -5.934466798e+00 3.04 -5.220966470e+00 -5.837205707e+00 -5.926175288e+00 3.06 -5.151994073e+00 -5.803369256e+00 -5.913177240e+00 3.08 -5.082006567e+00 -5.766183305e+00 -5.895781979e+00 3.10 -5.011157056e+00 -5.725902691e+00 -5.874282915e+00 3.12 -4.939588575e+00 -5.682768368e+00 -5.848958309e+00 3.14 -4.867434660e+00 -5.637008107e+00 -5.820072001e+00 3.16 -4.794819877e+00 -5.588837149e+00 -5.787874106e+00 3.18 -4.721860329e+00 -5.538458843e+00 -5.752601675e+00 3.20 -4.648664137e+00 -5.486065232e+00 -5.714479328e+00 3.22 -4.575331889e+00 -5.431837631e+00 -5.673719854e+00 3.24 -4.501957074e+00 -5.375947164e+00 -5.630524784e+00 3.26 -4.428626481e+00 -5.318555275e+00 -5.585084939e+00 3.28 -4.355420592e+00 -5.259814222e+00 -5.537580948e+00 3.30 -4.282413935e+00 -5.199867537e+00 -5.488183745e+00 3.32 -4.209675438e+00 -5.138850475e+00 -5.437055043e+00 3.34 -4.137268747e+00 -5.076890424e+00 -5.384347780e+00 3.36 -4.065252536e+00 -5.014107317e+00 -5.330206551e+00 3.38 -3.993680801e+00 -4.950614001e+00 -5.274768016e+00 3.40 -3.922603130e+00 -4.886516607e+00 -5.218161289e+00 3.42 -3.852064969e+00 -4.821914889e+00 -5.160508306e+00 3.44 -3.782107865e+00 -4.756902552e+00 -5.101924184e+00 3.46 -3.712769700e+00 -4.691567563e+00 -5.042517550e+00 3.48 -3.644084909e+00 -4.625992448e+00 -4.982390869e+00 3.50 -3.576084694e+00 -4.560254570e+00 -4.921640742e+00 3.52 -3.508797214e+00 -4.494426398e+00 -4.860358201e+00 3.54 -3.442247777e+00 -4.428575761e+00 -4.798628986e+00 3.56 -3.376459009e+00 -4.362766088e+00 -4.736533804e+00 3.58 -3.311451028e+00 -4.297056640e+00 -4.674148585e+00 3.60 -3.247241597e+00 -4.231502725e+00 -4.611544718e+00 3.62 -3.183846271e+00 -4.166155908e+00 -4.548789282e+00 3.64 -3.121278540e+00 -4.101064207e+00 -4.485945257e+00 3.66 -3.059549959e+00 -4.036272282e+00 -4.423071736e+00 3.68 -2.998670277e+00 -3.971821611e+00 -4.360224118e+00 3.70 -2.938647551e+00 -3.907750658e+00 -4.297454297e+00 3.72 -2.879488257e+00 -3.844095038e+00 -4.234810838e+00 3.74 -2.821197399e+00 -3.780887669e+00 -4.172339150e+00 3.76 -2.763778608e+00 -3.718158914e+00 -4.110081641e+00 3.78 -2.707234231e+00 -3.655936723e+00 -4.048077881e+00 3.80 -2.651565425e+00 -3.594246760e+00 -3.986364738e+00 3.82 -2.596772235e+00 -3.533112534e+00 -3.924976526e+00 3.84 -2.542853681e+00 -3.472555511e+00 -3.863945132e+00 3.86 -2.489807821e+00 -3.412595230e+00 -3.803300143e+00 3.88 -2.437631831e+00 -3.353249409e+00 -3.743068967e+00 3.90 -2.386322064e+00 -3.294534048e+00 -3.683276949e+00 3.92 -2.335874118e+00 -3.236463523e+00 -3.623947475e+00 3.94 -2.286282890e+00 -3.179050680e+00 -3.565102078e+00 3.96 -2.237542630e+00 -3.122306919e+00 -3.506760538e+00 3.98 -2.189647000e+00 -3.066242282e+00 -3.448940973e+00 4.00 -2.142589116e+00 -3.010865525e+00 -3.391659929e+00 4.02 -2.093907896e+00 -2.956184199e+00 -3.334932465e+00 4.04 -2.006839235e+00 -2.902204715e+00 -3.278772233e+00 4.06 -1.700354326e+00 -2.848932414e+00 -3.223191554e+00 4.08 -7.042390356e-01 -2.796371634e+00 -3.168201495e+00 4.10 -6.696587223e-01 -2.744525763e+00 -3.113811932e+00 4.12 -6.484228340e-01 -2.693397302e+00 -3.060031621e+00 4.14 -6.277327071e-01 -2.642987920e+00 -3.006868259e+00 4.16 -6.075755724e-01 -2.593298502e+00 -2.954328541e+00 4.18 -5.879388462e-01 -2.544329201e+00 -2.902418224e+00 4.20 -5.688101400e-01 -2.496079484e+00 -2.851142172e+00 4.22 -5.501772680e-01 -2.448548175e+00 -2.800504413e+00 4.24 -5.320282543e-01 -2.401733499e+00 -2.750508187e+00 4.26 -5.143513386e-01 -2.355252020e+00 -2.701155990e+00 4.28 -4.971349815e-01 -2.301359103e+00 -2.652449622e+00 4.30 -4.803678686e-01 -2.214209589e+00 -2.604390223e+00 4.32 -4.640389134e-01 -2.060458896e+00 -2.556978318e+00 4.34 -4.481372605e-01 -1.981477713e+00 -2.510213853e+00 4.36 -4.326522866e-01 -1.945903455e+00 -2.464096230e+00 4.38 -4.175736021e-01 -1.910845521e+00 -2.418624342e+00 4.40 -4.030556839e-01 -1.876300575e+00 -2.373796606e+00 4.42 -3.927213164e-01 -1.842265029e+00 -2.329610992e+00 4.44 -4.250172918e-01 -1.808735054e+00 -2.286065052e+00 4.46 -5.749339235e-01 -1.775706603e+00 -2.243155951e+00 4.48 -4.703445213e-01 -1.743175425e+00 -2.200880489e+00 4.50 -4.621049644e-01 -1.711137079e+00 -2.159235130e+00 4.52 -4.539870885e-01 -1.679586955e+00 -2.118216021e+00 4.54 -4.459902651e-01 -1.648520283e+00 -2.077819020e+00 4.56 -4.381138070e-01 -1.617932148e+00 -2.038039713e+00 4.58 -4.303569727e-01 -1.587817505e+00 -1.998873434e+00 4.60 -4.227189691e-01 -1.558171185e+00 -1.960315289e+00 4.62 -4.151989556e-01 -1.528987916e+00 -1.922360168e+00 4.64 -4.077960475e-01 -1.500262324e+00 -1.885002767e+00 4.66 -4.005093183e-01 -1.471988949e+00 -1.848237601e+00 4.68 -3.933378037e-01 -1.444162255e+00 -1.812059023e+00 4.70 -3.862805038e-01 -1.416776633e+00 -1.776461235e+00 4.72 -3.793363862e-01 -1.389826420e+00 -1.741438302e+00 4.74 -3.725043884e-01 -1.363305894e+00 -1.706984170e+00 4.76 -3.657834204e-01 -1.337209294e+00 -1.673092671e+00 4.78 -3.591723670e-01 -1.311530821e+00 -1.639757541e+00 4.80 -3.526700902e-01 -1.286264642e+00 -1.606972428e+00 4.82 -3.462754312e-01 -1.261404904e+00 -1.574730904e+00 4.84 -3.399872126e-01 -1.236945735e+00 -1.543026472e+00 4.86 -3.338042402e-01 -1.212881251e+00 -1.511852579e+00 4.88 -3.277253050e-01 -1.189205559e+00 -1.481202623e+00 4.90 -3.217491848e-01 -1.165912767e+00 -1.451069961e+00 4.92 -3.150782763e-01 -1.140997473e+00 -1.419347232e+00 4.94 -2.976927342e-01 -1.088936967e+00 -1.359040036e+00 4.96 -2.444564225e-01 -9.375694009e-01 -1.188908965e+00 4.98 -1.281027550e-01 -5.565326353e-01 -7.331436091e-01 5.00 -2.843444620e-22 -8.393003056e-22 -8.836088552e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 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