# 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 = CrMn3 # 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 nan nan nan 0.90 1.173541397e+03 nan nan 0.92 1.067590359e+03 nan nan 0.94 9.714817907e+02 nan nan 0.96 8.841350243e+02 nan nan 0.98 8.045828058e+02 nan nan 1.00 7.319803890e+02 1.085491223e+03 1.235831017e+03 1.02 6.655419997e+02 9.965707358e+02 1.136383549e+03 1.04 6.045459660e+02 9.148492855e+02 1.045291759e+03 1.06 5.483685456e+02 8.394712988e+02 9.617115879e+02 1.08 4.964637862e+02 7.698699040e+02 8.848301697e+02 1.10 4.483535641e+02 7.055187919e+02 8.139874782e+02 1.12 4.036542713e+02 6.459385535e+02 7.485401362e+02 1.14 3.620610908e+02 5.907017696e+02 6.878874807e+02 1.16 3.233954572e+02 5.394383597e+02 6.314661184e+02 1.18 2.875325653e+02 4.918045536e+02 5.788292480e+02 1.20 2.543328965e+02 4.474747277e+02 5.297157806e+02 1.22 2.236097655e+02 4.061503714e+02 4.839140852e+02 1.24 1.952744736e+02 3.675463274e+02 4.412366539e+02 1.26 1.704063136e+02 3.314873511e+02 4.014617634e+02 1.28 1.488199041e+02 2.978459211e+02 3.643788001e+02 1.30 1.299853037e+02 2.664719540e+02 3.298151010e+02 1.32 1.134871549e+02 2.372140650e+02 2.975952046e+02 1.34 9.898065087e+01 2.099237145e+02 2.675612199e+02 1.36 8.617205278e+01 1.848721552e+02 2.395701965e+02 1.38 7.482479751e+01 1.628890600e+02 2.134858828e+02 1.40 6.475416560e+01 1.435829659e+02 1.892520611e+02 1.42 5.581924787e+01 1.265891969e+02 1.676917799e+02 1.44 4.791602317e+01 1.115961301e+02 1.486296978e+02 1.46 4.095424797e+01 9.832678586e+01 1.316594657e+02 1.48 3.485086115e+01 8.653374450e+01 1.164917306e+02 1.50 2.952425733e+01 7.601257839e+01 1.029011036e+02 1.52 2.489979279e+01 6.660303886e+01 9.070183241e+01 1.54 2.090738389e+01 5.817388401e+01 7.973473893e+01 1.56 1.748198221e+01 5.063203727e+01 6.986325993e+01 1.58 1.455634531e+01 4.390098788e+01 6.098458671e+01 1.60 1.206094532e+01 3.790643120e+01 5.301802417e+01 1.62 9.928173815e+00 3.257522592e+01 4.589551768e+01 1.64 8.091593250e+00 2.784451834e+01 3.955750266e+01 1.66 6.497396881e+00 2.365656422e+01 3.393503964e+01 1.68 5.116042256e+00 1.995951294e+01 2.895566551e+01 1.70 3.922054728e+00 1.670858939e+01 2.454856036e+01 1.72 2.891662367e+00 1.386018372e+01 2.064825334e+01 1.74 2.006742942e+00 1.136822842e+01 1.720502290e+01 1.76 1.251535768e+00 9.196298205e+00 1.418077047e+01 1.78 6.062697585e-01 7.318470301e+00 1.154088799e+01 1.80 5.107776461e-02 5.708151437e+00 9.258911090e+00 1.82 -4.265435498e-01 4.340385212e+00 7.311878188e+00 1.84 -8.347394250e-01 3.192781489e+00 5.671361691e+00 1.86 -1.182975420e+00 2.240875115e+00 4.304246287e+00 1.88 -1.477089888e+00 1.460149159e+00 3.177584536e+00 1.90 -1.722187323e+00 8.280274338e-01 2.257342352e+00 1.92 -1.923115167e+00 3.217598103e-01 1.506739921e+00 1.94 -2.082074586e+00 -8.427880278e-02 8.945431442e-01 1.96 -2.201904802e+00 -4.143690045e-01 3.934208778e-01 1.98 -2.291968409e+00 -6.925489421e-01 -2.354061673e-02 2.00 -2.362775463e+00 -9.424245164e-01 -3.827816607e-01 2.02 -2.424450364e+00 -1.180716067e+00 -7.041606388e-01 2.04 -2.485911324e+00 -1.408928362e+00 -9.906332004e-01 2.06 -2.553200960e+00 -1.625481036e+00 -1.241675197e+00 2.08 -2.624533864e+00 -1.828486811e+00 -1.457313238e+00 2.10 -2.696594876e+00 -2.015976924e+00 -1.637606294e+00 2.12 -2.765994565e+00 -2.187840051e+00 -1.785543090e+00 2.14 -2.829008517e+00 -2.344051949e+00 -1.908720952e+00 2.16 -2.882632493e+00 -2.483691381e+00 -2.015141154e+00 2.18 -2.926547293e+00 -2.605787325e+00 -2.112669109e+00 2.20 -2.960931969e+00 -2.709151465e+00 -2.208053847e+00 2.22 -2.985969787e+00 -2.792466029e+00 -2.305976173e+00 2.24 -3.001907678e+00 -2.855259096e+00 -2.405234134e+00 2.26 -3.009047167e+00 -2.900499707e+00 -2.502880799e+00 2.28 -3.007689260e+00 -2.932101597e+00 -2.595936744e+00 2.30 -2.998131983e+00 -2.954002775e+00 -2.681409814e+00 2.32 -2.980680867e+00 -2.970137660e+00 -2.756595144e+00 2.34 -2.955670557e+00 -2.984426630e+00 -2.821144134e+00 2.36 -2.923483474e+00 -2.999051772e+00 -2.876334883e+00 2.38 -2.885003531e+00 -3.013021176e+00 -2.923378930e+00 2.40 -2.841404459e+00 -3.024962634e+00 -2.963177827e+00 2.42 -2.793845936e+00 -3.033482196e+00 -2.996585492e+00 2.44 -2.743480297e+00 -3.037184178e+00 -3.024434730e+00 2.46 -2.691415551e+00 -3.034691381e+00 -3.047114932e+00 2.48 -2.638728271e+00 -3.025618902e+00 -3.064530697e+00 2.50 -2.586501197e+00 -3.010534891e+00 -3.076557286e+00 2.52 -2.535576187e+00 -2.990171192e+00 -3.082967473e+00 2.54 -2.485710979e+00 -2.965186643e+00 -3.083138660e+00 2.56 -2.436367051e+00 -2.936181418e+00 -3.076347439e+00 2.58 -2.387005355e+00 -2.903754645e+00 -3.062028875e+00 2.60 -2.337110357e+00 -2.868504519e+00 -3.040723692e+00 2.62 -2.286243978e+00 -2.831028410e+00 -3.013577120e+00 2.64 -2.233983443e+00 -2.791927281e+00 -2.981833389e+00 2.66 -2.179912984e+00 -2.751804530e+00 -2.946750092e+00 2.68 -2.123997540e+00 -2.710979436e+00 -2.909592131e+00 2.70 -2.066817088e+00 -2.669331764e+00 -2.871637537e+00 2.72 -2.009017259e+00 -2.626700390e+00 -2.833680090e+00 2.74 -1.951221806e+00 -2.582913008e+00 -2.795410197e+00 2.76 -1.893946692e+00 -2.537770310e+00 -2.756324586e+00 2.78 -1.837533745e+00 -2.491069239e+00 -2.715901170e+00 2.80 -1.782233107e+00 -2.442610380e+00 -2.673622919e+00 2.82 -1.728254986e+00 -2.392204229e+00 -2.628972318e+00 2.84 -1.675313067e+00 -2.339811704e+00 -2.581414089e+00 2.86 -1.622804803e+00 -2.285653146e+00 -2.530753842e+00 2.88 -1.570121807e+00 -2.229966077e+00 -2.477085402e+00 2.90 -1.516695446e+00 -2.173082324e+00 -2.420674996e+00 2.92 -1.462035286e+00 -2.115464383e+00 -2.362107487e+00 2.94 -1.405658958e+00 -2.057549180e+00 -2.302004248e+00 2.96 -1.347084867e+00 -1.999776242e+00 -2.240986463e+00 2.98 -1.286081474e+00 -1.942586872e+00 -2.179675011e+00 3.00 -1.223401690e+00 -1.886360197e+00 -2.118690313e+00 3.02 -1.160098214e+00 -1.831273072e+00 -2.058652195e+00 3.04 -1.097222886e+00 -1.777467592e+00 -2.000180701e+00 3.06 -1.035809046e+00 -1.725085739e+00 -1.943899252e+00 3.08 -9.768654090e-01 -1.674205466e+00 -1.890338769e+00 3.10 -9.213339404e-01 -1.624489842e+00 -1.839414858e+00 3.12 -8.701609833e-01 -1.575408217e+00 -1.790763560e+00 3.14 -8.237306983e-01 -1.526425110e+00 -1.744021843e+00 3.16 -7.815576671e-01 -1.477113645e+00 -1.698820986e+00 3.18 -7.430442478e-01 -1.427471866e+00 -1.654777271e+00 3.20 -7.075573821e-01 -1.377670455e+00 -1.611496257e+00 3.22 -6.744558262e-01 -1.327893497e+00 -1.568583061e+00 3.24 -6.431070936e-01 -1.278323823e+00 -1.525648344e+00 3.26 -6.128821825e-01 -1.229155030e+00 -1.482320484e+00 3.28 -5.832394002e-01 -1.180772611e+00 -1.438500693e+00 3.30 -5.540648069e-01 -1.133757198e+00 -1.394361293e+00 3.32 -5.254587880e-01 -1.088615437e+00 -1.350086820e+00 3.34 -4.974249859e-01 -1.045427822e+00 -1.305862001e+00 3.36 -4.704379667e-01 -1.004104797e+00 -1.261854910e+00 3.38 -4.454564606e-01 -9.645151716e-01 -1.218206941e+00 3.40 -4.195705193e-01 -9.265072590e-01 -1.175057591e+00 3.42 -3.919212148e-01 -8.899311029e-01 -1.132546881e+00 3.44 -3.650551779e-01 -8.546477313e-01 -1.090817311e+00 3.46 -3.409873506e-01 -8.204595721e-01 -1.049939769e+00 3.48 -3.200037062e-01 -7.869943007e-01 -1.009718370e+00 3.50 -3.017158447e-01 -7.540164616e-01 -9.699078389e-01 3.52 -2.855639093e-01 -7.213699053e-01 -9.302633512e-01 3.54 -2.710016016e-01 -6.888993830e-01 -8.905404538e-01 3.56 -2.575335934e-01 -6.564499469e-01 -8.504949504e-01 3.58 -2.446973029e-01 -6.238670534e-01 -8.098826845e-01 3.60 -2.321243700e-01 -5.909967570e-01 -7.684593347e-01 3.62 -2.196861276e-01 -5.576883802e-01 -7.259798639e-01 3.64 -2.073090552e-01 -5.238308603e-01 -6.822529405e-01 3.66 -1.950381749e-01 -4.896309721e-01 -6.375633891e-01 3.68 -1.829819872e-01 -4.554615102e-01 -5.924618175e-01 3.70 -1.712432686e-01 -4.215328410e-01 -5.475115161e-01 3.72 -1.599307871e-01 -3.886743983e-01 -5.032678704e-01 3.74 -1.491594833e-01 -3.578197745e-01 -4.602381531e-01 3.76 -1.390357041e-01 -3.277940750e-01 -4.189763720e-01 3.78 -1.296770440e-01 -2.978489184e-01 -3.811275660e-01 3.80 -1.212023261e-01 -2.685801658e-01 -3.456785682e-01 3.82 -1.137254464e-01 -2.418681278e-01 -3.110214749e-01 3.84 -1.072072191e-01 -2.187865583e-01 -2.783192066e-01 3.86 -1.015645625e-01 -1.994189952e-01 -2.500461401e-01 3.88 -9.675494841e-02 -1.834616363e-01 -2.269143261e-01 3.90 -9.271010871e-02 -1.704586656e-01 -2.084985543e-01 3.92 -8.934380682e-02 -1.599672599e-01 -1.939888270e-01 3.94 -8.655765969e-02 -1.515334828e-01 -1.825536262e-01 3.96 -8.424544379e-02 -1.447065868e-01 -1.734433473e-01 3.98 -8.232590727e-02 -1.390425529e-01 -1.659841516e-01 4.00 -8.068235161e-02 -1.341039502e-01 -1.595319548e-01 4.02 -7.915073319e-02 -1.295377596e-01 -1.535488018e-01 4.04 -7.765047022e-02 -1.252413943e-01 -1.479110349e-01 4.06 -7.613942776e-02 -1.211794534e-01 -1.425984917e-01 4.08 -7.459079647e-02 -1.173235994e-01 -1.375930781e-01 4.10 -7.298653940e-02 -1.136502399e-01 -1.328769867e-01 4.12 -7.131552781e-02 -1.101395256e-01 -1.284325988e-01 4.14 -6.957203162e-02 -1.067719105e-01 -1.242384859e-01 4.16 -6.775447772e-02 -1.035308629e-01 -1.202744343e-01 4.18 -6.586443232e-02 -1.004077285e-01 -1.165295305e-01 4.20 -6.390577032e-02 -9.739634093e-02 -1.129947284e-01 4.22 -6.188400003e-02 -9.449136544e-02 -1.096609026e-01 4.24 -5.980571212e-02 -9.168798328e-02 -1.065188219e-01 4.26 -5.766777286e-02 -8.897352340e-02 -1.035469710e-01 4.28 -5.548304264e-02 -8.631214476e-02 -1.006945418e-01 4.30 -5.327689194e-02 -8.371510572e-02 -9.797246552e-02 4.32 -5.106973852e-02 -8.119938583e-02 -9.539316423e-02 4.34 -4.887780582e-02 -7.877643399e-02 -9.296392590e-02 4.36 -4.671376146e-02 -7.645298592e-02 -9.068776190e-02 4.38 -4.458725210e-02 -7.423173469e-02 -8.856413699e-02 4.40 -4.250534761e-02 -7.211187052e-02 -8.658958970e-02 4.42 -4.047290538e-02 -7.008950471e-02 -8.475825845e-02 4.44 -3.849286346e-02 -6.816404321e-02 -8.307140233e-02 4.46 -3.656646880e-02 -6.634582530e-02 -8.154887072e-02 4.48 -3.469344555e-02 -6.459434854e-02 -8.013646378e-02 4.50 -3.287210608e-02 -6.286809815e-02 -7.878063062e-02 4.52 -3.109940659e-02 -6.113206410e-02 -7.743947428e-02 4.54 -2.937094824e-02 -5.936044172e-02 -7.608603043e-02 4.56 -2.768092516e-02 -5.753345836e-02 -7.470178724e-02 4.58 -2.602202432e-02 -5.563761100e-02 -7.327377201e-02 4.60 -2.438529028e-02 -5.366853550e-02 -7.179350201e-02 4.62 -2.275998537e-02 -5.163523673e-02 -7.025610061e-02 4.64 -2.113351018e-02 -4.956422099e-02 -6.865955491e-02 4.66 -1.949151064e-02 -4.750015692e-02 -6.700409376e-02 4.68 -1.781839937e-02 -4.549894235e-02 -6.529166835e-02 4.70 -1.609866812e-02 -4.361239151e-02 -6.352551992e-02 4.72 -1.431953711e-02 -4.187090793e-02 -6.170982109e-02 4.74 -1.247555823e-02 -4.027454218e-02 -5.984937955e-02 4.76 -1.057545923e-02 -3.879193500e-02 -5.794102380e-02 4.78 -8.650284946e-03 -3.738634015e-02 -5.599243407e-02 4.80 -6.759444165e-03 -3.602935297e-02 -5.402244683e-02 4.82 -4.988620987e-03 -3.469949089e-02 -5.204660725e-02 4.84 -3.434067262e-03 -3.338510194e-02 -5.007762412e-02 4.86 -2.175102641e-03 -3.208384038e-02 -4.812576057e-02 4.88 -1.247560452e-03 -3.079944554e-02 -4.619916831e-02 4.90 -6.339996922e-04 -2.953611460e-02 -4.430417190e-02 4.92 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