# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--LAMMPS--ipr1 # composition = Fe3Pd # 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 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 1.348054017e+03 nan nan 0.90 1.219637847e+03 nan nan 0.92 1.104610080e+03 nan nan 0.94 1.001157248e+03 nan nan 0.96 9.077907181e+02 nan nan 0.98 8.232896680e+02 1.213791313e+03 1.389593742e+03 1.00 7.468509957e+02 1.106746584e+03 1.267022765e+03 1.02 6.778903175e+02 1.010615101e+03 1.155738016e+03 1.04 6.158744318e+02 9.242346810e+02 1.054795636e+03 1.06 5.602540181e+02 8.465438061e+02 9.634764209e+02 1.08 5.104068288e+02 7.765232588e+02 8.810725920e+02 1.10 4.656943487e+02 7.132035843e+02 8.067944034e+02 1.12 4.254610245e+02 6.557081561e+02 7.398268784e+02 1.14 3.890930848e+02 6.033700581e+02 6.793865164e+02 1.16 3.561035669e+02 5.555416097e+02 6.247773341e+02 1.18 3.260836029e+02 5.116674372e+02 5.753934035e+02 1.20 2.987078142e+02 4.713408751e+02 5.306769396e+02 1.22 2.736901018e+02 4.342343932e+02 4.900308148e+02 1.24 2.507153588e+02 4.000662358e+02 4.528693205e+02 1.26 2.294830793e+02 3.685710393e+02 4.187621642e+02 1.28 2.097618886e+02 3.394985229e+02 3.873450470e+02 1.30 1.913865187e+02 3.125897953e+02 3.583554119e+02 1.32 1.742120325e+02 2.876101305e+02 3.315950467e+02 1.34 1.582349207e+02 2.643761755e+02 3.068423020e+02 1.36 1.434252917e+02 2.427269200e+02 2.838785820e+02 1.38 1.297017200e+02 2.225280532e+02 2.625295684e+02 1.40 1.170020107e+02 2.036963060e+02 2.426580632e+02 1.42 1.052445614e+02 1.861646891e+02 2.241266955e+02 1.44 9.434122383e+01 1.698617759e+02 2.067837423e+02 1.46 8.421629555e+01 1.548168976e+02 1.904840680e+02 1.48 7.484604767e+01 1.410519436e+02 1.751094771e+02 1.50 6.622471898e+01 1.284337722e+02 1.606389251e+02 1.52 5.833676327e+01 1.168035193e+02 1.470634414e+02 1.54 5.115405169e+01 1.060153314e+02 1.343273848e+02 1.56 4.465045044e+01 9.597611370e+01 1.223956701e+02 1.58 3.879413254e+01 8.664514834e+01 1.112414024e+02 1.60 3.354458610e+01 7.799598519e+01 1.008456164e+02 1.62 2.885774266e+01 7.000604935e+01 9.119588644e+01 1.64 2.468750017e+01 6.264372247e+01 8.227460096e+01 1.66 2.099194431e+01 5.587671132e+01 7.404962398e+01 1.68 1.772862680e+01 4.967710432e+01 6.648497064e+01 1.70 1.485432047e+01 4.402201740e+01 5.954200856e+01 1.72 1.232732964e+01 3.888732249e+01 5.317638639e+01 1.74 1.011645849e+01 3.424530605e+01 4.733206451e+01 1.76 8.199153885e+00 3.006210541e+01 4.195763157e+01 1.78 6.552799038e+00 2.630083161e+01 3.701141613e+01 1.80 5.150598529e+00 2.292408049e+01 3.247131044e+01 1.82 3.965137636e+00 1.989358702e+01 2.832663976e+01 1.84 2.969880599e+00 1.717223178e+01 2.456597586e+01 1.86 2.138302958e+00 1.472885542e+01 2.117448047e+01 1.88 1.443669146e+00 1.253439683e+01 1.813008052e+01 1.90 8.609044499e-01 1.056329385e+01 1.540842847e+01 1.92 3.687466128e-01 8.791844984e+00 1.298535525e+01 1.94 -5.245610082e-02 7.204822647e+00 1.083990418e+01 1.96 -4.211275824e-01 5.790956119e+00 8.952678862e+00 1.98 -7.551126001e-01 4.538724365e+00 7.303804901e+00 2.00 -1.064633819e+00 3.436289427e+00 5.872403099e+00 2.02 -1.354229665e+00 2.472019693e+00 4.637227569e+00 2.04 -1.628328717e+00 1.635562469e+00 3.576806849e+00 2.06 -1.890685480e+00 9.146664589e-01 2.669497760e+00 2.08 -2.141148715e+00 2.960842914e-01 1.893157700e+00 2.10 -2.377784182e+00 -2.337172889e-01 1.225435647e+00 2.12 -2.598455630e+00 -6.880928077e-01 6.454297422e-01 2.14 -2.800278449e+00 -1.078341546e+00 1.379450988e-01 2.16 -2.980183348e+00 -1.415162523e+00 -3.105415507e-01 2.18 -3.135414793e+00 -1.709920130e+00 -7.124120071e-01 2.20 -3.265923845e+00 -1.973003729e+00 -1.079425091e+00 2.22 -3.373596681e+00 -2.212758588e+00 -1.421541771e+00 2.24 -3.461113157e+00 -2.432870358e+00 -1.741096717e+00 2.26 -3.531197755e+00 -2.635808172e+00 -2.037426336e+00 2.28 -3.586745764e+00 -2.823061051e+00 -2.309774390e+00 2.30 -3.631237834e+00 -2.994918408e+00 -2.557408197e+00 2.32 -3.668257047e+00 -3.151570308e+00 -2.779553180e+00 2.34 -3.701113971e+00 -3.293181070e+00 -2.975374089e+00 2.36 -3.730682808e+00 -3.419826246e+00 -3.144396878e+00 2.38 -3.756478187e+00 -3.530734276e+00 -3.286809584e+00 2.40 -3.777966907e+00 -3.624529651e+00 -3.403463944e+00 2.42 -3.794599083e+00 -3.699930150e+00 -3.495635724e+00 2.44 -3.805818670e+00 -3.756362522e+00 -3.565118146e+00 2.46 -3.811057522e+00 -3.795847194e+00 -3.615797530e+00 2.48 -3.809732565e+00 -3.821322363e+00 -3.652055567e+00 2.50 -3.800872705e+00 -3.835707252e+00 -3.678223644e+00 2.52 -3.782742142e+00 -3.841658967e+00 -3.698187981e+00 2.54 -3.755213503e+00 -3.841167303e+00 -3.714193693e+00 2.56 -3.719076884e+00 -3.836350670e+00 -3.727969396e+00 2.58 -3.675119549e+00 -3.829339453e+00 -3.741198893e+00 2.60 -3.624119837e+00 -3.822250623e+00 -3.755556775e+00 2.62 -3.566856806e+00 -3.816694862e+00 -3.772228477e+00 2.64 -3.504136374e+00 -3.812448422e+00 -3.790470374e+00 2.66 -3.436763447e+00 -3.808518786e+00 -3.809049762e+00 2.68 -3.365535100e+00 -3.803683376e+00 -3.826724911e+00 2.70 -3.291106424e+00 -3.796723590e+00 -3.842245024e+00 2.72 -3.213552716e+00 -3.786412471e+00 -3.854337972e+00 2.74 -3.133180280e+00 -3.771513106e+00 -3.861494565e+00 2.76 -3.050350970e+00 -3.750779277e+00 -3.861958588e+00 2.78 -2.965437357e+00 -3.722994339e+00 -3.854000725e+00 2.80 -2.878889904e+00 -3.687164766e+00 -3.836183876e+00 2.82 -2.791204403e+00 -3.642691682e+00 -3.807658145e+00 2.84 -2.702875469e+00 -3.590080814e+00 -3.769232887e+00 2.86 -2.614401945e+00 -3.530108217e+00 -3.722125165e+00 2.88 -2.526280322e+00 -3.463638169e+00 -3.667543015e+00 2.90 -2.439000494e+00 -3.391809473e+00 -3.606685071e+00 2.92 -2.353020771e+00 -3.315809438e+00 -3.540795968e+00 2.94 -2.268722296e+00 -3.236819704e+00 -3.471294853e+00 2.96 -2.186407313e+00 -3.156016244e+00 -3.399643074e+00 2.98 -2.106369711e+00 -3.074569650e+00 -3.327312172e+00 3.00 -2.028900168e+00 -2.993645399e+00 -3.255771411e+00 3.02 -1.954286043e+00 -2.914291452e+00 -3.186317362e+00 3.04 -1.882810051e+00 -2.837097305e+00 -3.119562318e+00 3.06 -1.814678810e+00 -2.762341882e+00 -3.055655973e+00 3.08 -1.749984203e+00 -2.689992663e+00 -2.994294935e+00 3.10 -1.688806137e+00 -2.619947406e+00 -2.935134037e+00 3.12 -1.631220413e+00 -2.552058533e+00 -2.877825185e+00 3.14 -1.577289475e+00 -2.486150346e+00 -2.822017501e+00 3.16 -1.526870782e+00 -2.422043979e+00 -2.767357465e+00 3.18 -1.479619041e+00 -2.359558275e+00 -2.713489069e+00 3.20 -1.435181648e+00 -2.298509823e+00 -2.660058568e+00 3.22 -1.393213609e+00 -2.238712986e+00 -2.606729088e+00 3.24 -1.353365331e+00 -2.179979913e+00 -2.553167286e+00 3.26 -1.315280477e+00 -2.122120543e+00 -2.499037830e+00 3.28 -1.278595414e+00 -2.064942599e+00 -2.444003512e+00 3.30 -1.242938644e+00 -2.008251567e+00 -2.387725360e+00 3.32 -1.207952928e+00 -1.951911812e+00 -2.329954470e+00 3.34 -1.173363428e+00 -1.896002340e+00 -2.270807292e+00 3.36 -1.138919490e+00 -1.840554180e+00 -2.210490535e+00 3.38 -1.104523379e+00 -1.785571101e+00 -2.149209525e+00 3.40 -1.070193516e+00 -1.731068934e+00 -2.087168276e+00 3.42 -1.035930734e+00 -1.677072157e+00 -2.024569556e+00 3.44 -1.001818299e+00 -1.623602723e+00 -1.961614948e+00 3.46 -9.681061918e-01 -1.570679607e+00 -1.898504888e+00 3.48 -9.342597707e-01 -1.518318607e+00 -1.835438693e+00 3.50 -9.000359610e-01 -1.466532128e+00 -1.772614574e+00 3.52 -8.659080948e-01 -1.415328913e+00 -1.710229626e+00 3.54 -8.324089619e-01 -1.364713738e+00 -1.648479761e+00 3.56 -7.997081464e-01 -1.314689251e+00 -1.587554783e+00 3.58 -7.678084019e-01 -1.265312245e+00 -1.527629570e+00 3.60 -7.366495140e-01 -1.216675738e+00 -1.468833643e+00 3.62 -7.061603699e-01 -1.168857414e+00 -1.411267855e+00 3.64 -6.762793767e-01 -1.121934644e+00 -1.355031891e+00 3.66 -6.469534328e-01 -1.075984803e+00 -1.300224693e+00 3.68 -6.181374555e-01 -1.031085280e+00 -1.246944331e+00 3.70 -5.898394917e-01 -9.873130132e-01 -1.195287982e+00 3.72 -5.621037686e-01 -9.447427693e-01 -1.145351720e+00 3.74 -5.349754458e-01 -9.034487949e-01 -1.097230406e+00 3.76 -5.084997436e-01 -8.635036423e-01 -1.051017530e+00 3.78 -4.827216467e-01 -8.249704217e-01 -1.006804765e+00 3.80 -4.576878319e-01 -7.879269936e-01 -9.646815915e-01 3.82 -4.334433137e-01 -7.526101500e-01 -9.247248059e-01 3.84 -4.100250225e-01 -7.190147782e-01 -8.870233418e-01 3.86 -3.874577251e-01 -6.867975685e-01 -8.518000538e-01 3.88 -3.657154658e-01 -6.558018180e-01 -8.186837205e-01 3.90 -3.447973671e-01 -6.261260953e-01 -7.871198514e-01 3.92 -3.246493475e-01 -5.979238361e-01 -7.570084122e-01 3.94 -3.053190196e-01 -5.713438462e-01 -7.286573087e-01 3.96 -2.863297717e-01 -5.471777411e-01 -7.021973802e-01 3.98 -2.680954881e-01 -5.250457435e-01 -6.775436738e-01 4.00 -2.514592307e-01 -5.030816364e-01 -6.545103754e-01 4.02 -2.371110784e-01 -4.806688648e-01 -6.328720964e-01 4.04 -2.238872873e-01 -4.579902374e-01 -6.123917124e-01 4.06 -2.096476300e-01 -4.360554473e-01 -5.928290942e-01 4.08 -1.933925685e-01 -4.154553846e-01 -5.739405824e-01 4.10 -1.748576683e-01 -3.962259320e-01 -5.554753829e-01 4.12 -1.541643430e-01 -3.781805146e-01 -5.372187857e-01 4.14 -1.327536900e-01 -3.612537843e-01 -5.191328497e-01 4.16 -1.120436046e-01 -3.453795536e-01 -5.012247583e-01 4.18 -9.288324769e-02 -3.304620345e-01 -4.835032129e-01 4.20 -7.572064261e-02 -3.163937618e-01 -4.659746047e-01 4.22 -6.073041170e-02 -3.030702877e-01 -4.486483540e-01 4.24 -4.791003829e-02 -2.903909529e-01 -4.315307007e-01 4.26 -3.714908350e-02 -2.782646312e-01 -4.146317004e-01 4.28 -2.827753851e-02 -2.666012255e-01 -3.979539428e-01 4.30 -2.109811685e-02 -2.553196757e-01 -3.815072797e-01 4.32 -1.540645779e-02 -2.443302238e-01 -3.652849771e-01 4.34 -1.100253197e-02 -2.335638572e-01 -3.493075159e-01 4.36 -7.695925383e-03 -2.229648788e-01 -3.335566437e-01 4.38 -5.307125591e-03 -2.125361923e-01 -3.180426227e-01 4.40 -3.666447385e-03 -2.023088459e-01 -3.028152728e-01 4.42 -2.611811154e-03 -1.920336547e-01 -2.875037636e-01 4.44 -1.986228306e-03 -1.818806134e-01 -2.723643351e-01 4.46 -1.635552771e-03 -1.722438251e-01 -2.579887916e-01 4.48 -1.408333417e-03 -1.634099066e-01 -2.448077081e-01 4.50 -1.214403733e-03 -1.556186785e-01 -2.331814649e-01 4.52 -1.044294819e-03 -1.478975789e-01 -2.216518689e-01 4.54 -8.940760875e-04 -1.394282552e-01 -2.089920405e-01 4.56 -7.599720614e-04 -1.298029152e-01 -1.945909409e-01 4.58 -6.400120395e-04 -1.189125758e-01 -1.782857452e-01 4.60 -5.333904511e-04 -1.068030101e-01 -1.601457622e-01 4.62 -4.393211785e-04 -9.404411683e-02 -1.410264898e-01 4.64 -3.570181042e-04 -8.141646440e-02 -1.220994301e-01 4.66 -2.856951105e-04 -6.943071329e-02 -1.041312233e-01 4.68 -2.245660797e-04 -5.839417812e-02 -8.758349082e-02 4.70 -1.728448942e-04 -4.846716480e-02 -7.269734109e-02 4.72 -1.297454364e-04 -3.970725425e-02 -5.955979499e-02 4.74 -9.448158854e-05 -3.210324157e-02 -4.815469469e-02 4.76 -6.626723303e-05 -2.560022642e-02 -3.840033921e-02 4.78 -4.431625221e-05 -2.011781152e-02 -3.017671727e-02 4.80 -2.784252844e-05 -1.556299358e-02 -2.334449037e-02 4.82 -1.605994407e-05 -1.183837799e-02 -1.775756698e-02 4.84 -8.182381447e-06 -8.847217961e-03 -1.327082694e-02 4.86 -3.423722927e-06 -6.496198033e-03 -9.744297049e-03 4.88 -9.978508599e-07 -4.696562622e-03 -7.044843934e-03 4.90 -1.186475982e-07 -3.364159433e-03 -5.046239150e-03 4.92 0.000000000e+00 -2.418842379e-03 -3.628263568e-03 4.94 0.000000000e+00 -1.783569205e-03 -2.675353807e-03 4.96 0.000000000e+00 -1.383435095e-03 -2.075152642e-03 4.98 0.000000000e+00 -1.144805266e-03 -1.717207899e-03 5.00 0.000000000e+00 -9.946468326e-04 -1.491970249e-03 5.02 0.000000000e+00 -8.719386562e-04 -1.307907984e-03 5.04 0.000000000e+00 -7.629803235e-04 -1.144470485e-03 5.06 0.000000000e+00 -6.658969906e-04 -9.988454859e-04 5.08 0.000000000e+00 -5.788136574e-04 -8.682204861e-04 5.10 0.000000000e+00 -5.000000000e-04 -7.500000000e-04 5.12 0.000000000e+00 -4.286875000e-04 -6.430312500e-04 5.14 0.000000000e+00 -3.645000000e-04 -5.467500000e-04 5.16 0.000000000e+00 -3.070625000e-04 -4.605937500e-04 5.18 0.000000000e+00 -2.560000000e-04 -3.840000000e-04 5.20 0.000000000e+00 -2.109375000e-04 -3.164062500e-04 5.22 0.000000000e+00 -1.715000000e-04 -2.572500000e-04 5.24 0.000000000e+00 -1.373125000e-04 -2.059687500e-04 5.26 0.000000000e+00 -1.080000000e-04 -1.620000000e-04 5.28 0.000000000e+00 -8.318750000e-05 -1.247812500e-04 5.30 0.000000000e+00 -6.250000000e-05 -9.375000000e-05 5.32 0.000000000e+00 -4.556250000e-05 -6.834375000e-05 5.34 0.000000000e+00 -3.200000000e-05 -4.800000000e-05 5.36 0.000000000e+00 -2.143750000e-05 -3.215625000e-05 5.38 0.000000000e+00 -1.350000000e-05 -2.025000000e-05 5.40 0.000000000e+00 -7.812500000e-06 -1.171875000e-05 5.42 0.000000000e+00 -4.000000000e-06 -6.000000000e-06 5.44 0.000000000e+00 -1.687500000e-06 -2.531250000e-06 5.46 0.000000000e+00 -5.000000001e-07 -7.500000002e-07 5.48 0.000000000e+00 -6.250000005e-08 -9.375000007e-08 5.50 0.000000000e+00 -5.932096791e-12 -9.863544475e-12 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00