# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Castin-N-Terentyev-D--Fe-Ni-Cr # implementation = 2013--Bonny-G--Fe-Ni-Cr--LAMMPS--ipr1 # composition = Cr3Ni # 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 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 9.456436588e+03 nan nan 0.86 8.600119383e+03 nan nan 0.88 7.820703790e+03 nan nan 0.90 7.110856542e+03 1.017492490e+04 nan 0.92 6.463366744e+03 nan nan 0.94 5.871441732e+03 8.540510127e+03 9.585325369e+03 0.96 5.329532820e+03 7.821245979e+03 8.809227520e+03 0.98 4.831986215e+03 7.160127317e+03 8.095632547e+03 1.00 4.374579055e+03 6.551994513e+03 7.438790166e+03 1.02 3.952975238e+03 5.993001287e+03 6.831833396e+03 1.04 3.563899500e+03 5.479454270e+03 6.269544816e+03 1.06 3.204989136e+03 5.007718950e+03 5.748742626e+03 1.08 2.874206321e+03 4.574272194e+03 5.266827676e+03 1.10 2.569626573e+03 4.175562595e+03 4.821472385e+03 1.12 2.289176254e+03 3.808109373e+03 4.410202554e+03 1.14 2.030409001e+03 3.468727664e+03 4.029556383e+03 1.16 1.791296707e+03 3.154742672e+03 3.676916073e+03 1.18 1.570137963e+03 2.862934281e+03 3.350183267e+03 1.20 1.364987054e+03 2.590110640e+03 3.047215540e+03 1.22 1.173358266e+03 2.334680690e+03 2.765805683e+03 1.24 1.007501448e+03 2.095365271e+03 2.504003676e+03 1.26 8.700332088e+02 1.870999244e+03 2.260353577e+03 1.28 7.552587938e+02 1.660587242e+03 2.033539572e+03 1.30 6.587598247e+02 1.463207340e+03 1.821620156e+03 1.32 5.770967034e+02 1.278010955e+03 1.622269929e+03 1.34 5.075694272e+02 1.107238791e+03 1.434243357e+03 1.36 4.480072961e+02 9.627977149e+02 1.256762417e+03 1.38 3.966488985e+02 8.417553386e+02 1.093523518e+03 1.40 3.520679807e+02 7.393248883e+02 9.549914243e+02 1.42 3.131263676e+02 6.521145684e+02 8.375242283e+02 1.44 2.789110048e+02 5.774761914e+02 7.373973787e+02 1.46 2.486908408e+02 5.132392418e+02 6.516561752e+02 1.48 2.218743899e+02 4.576235744e+02 5.779382793e+02 1.50 1.979761393e+02 4.091763438e+02 5.143420292e+02 1.52 1.765957513e+02 3.667286390e+02 4.593245444e+02 1.54 1.574017345e+02 3.293330550e+02 4.116145843e+02 1.56 1.401144031e+02 2.962135801e+02 3.701650011e+02 1.58 1.244948564e+02 2.667318197e+02 3.340217619e+02 1.60 1.103343692e+02 2.403693648e+02 3.021872342e+02 1.62 9.745328537e+01 2.166957678e+02 2.738936636e+02 1.64 8.571305083e+01 1.953534681e+02 2.486207626e+02 1.66 7.501498336e+01 1.760432022e+02 2.259365872e+02 1.68 6.528355014e+01 1.585142378e+02 2.054737979e+02 1.70 5.646436034e+01 1.425590565e+02 1.869192665e+02 1.72 4.852382814e+01 1.280040573e+02 1.700064135e+02 1.74 4.144351969e+01 1.147049026e+02 1.545121363e+02 1.76 3.521453016e+01 1.025409658e+02 1.402501882e+02 1.78 2.983455000e+01 9.141063204e+01 1.270605830e+02 1.80 2.530579424e+01 8.122744216e+01 1.148092793e+02 1.82 2.155768122e+01 7.191944918e+01 1.033869595e+02 1.84 1.834659601e+01 6.343374826e+01 9.271580638e+01 1.86 1.547077878e+01 5.572117371e+01 8.273598789e+01 1.88 1.290065618e+01 4.873906459e+01 7.339910351e+01 1.90 1.062853492e+01 4.245029113e+01 6.466785302e+01 1.92 8.627905433e+00 3.681394302e+01 5.651390584e+01 1.94 6.869406765e+00 3.172541283e+01 4.891683647e+01 1.96 5.324663934e+00 2.705216987e+01 4.186307329e+01 1.98 3.966082975e+00 2.272292763e+01 3.534396777e+01 2.00 2.766604864e+00 1.872210629e+01 2.935459396e+01 2.02 1.698717004e+00 1.504776248e+01 2.389257323e+01 2.04 7.349208763e-01 1.170390302e+01 1.895732565e+01 2.06 -1.460205489e-01 8.697224031e+00 1.454950872e+01 2.08 -9.448665831e-01 6.034522259e+00 1.067042844e+01 2.10 -1.657593272e+00 3.721726257e+00 7.319889210e+00 2.12 -2.279664204e+00 1.759859061e+00 4.493885238e+00 2.14 -2.806241422e+00 1.402037372e-01 2.175157053e+00 2.16 -3.231917814e+00 -1.148374876e+00 3.430808604e-01 2.18 -3.554486790e+00 -2.117815167e+00 -1.022358759e+00 2.20 -3.774460277e+00 -2.779101395e+00 -1.940570976e+00 2.22 -3.898593919e+00 -3.158865697e+00 -2.454885395e+00 2.24 -3.958308031e+00 -3.349867267e+00 -2.705568762e+00 2.26 -3.989799456e+00 -3.459718931e+00 -2.851548629e+00 2.28 -4.010685830e+00 -3.549878618e+00 -2.982014210e+00 2.30 -4.022005828e+00 -3.633357897e+00 -3.113509310e+00 2.32 -4.024752202e+00 -3.711905522e+00 -3.245874758e+00 2.34 -4.019961916e+00 -3.784839610e+00 -3.375401012e+00 2.36 -4.008551835e+00 -3.850993628e+00 -3.498025517e+00 2.38 -3.991266544e+00 -3.908802268e+00 -3.609313216e+00 2.40 -3.968801477e+00 -3.956636961e+00 -3.705476297e+00 2.42 -3.941791072e+00 -3.993413535e+00 -3.784068674e+00 2.44 -3.910790452e+00 -4.020438723e+00 -3.846215876e+00 2.46 -3.876338753e+00 -4.039548400e+00 -3.893956945e+00 2.48 -3.838968615e+00 -4.052198809e+00 -3.929808594e+00 2.50 -3.799203902e+00 -4.059749551e+00 -3.956481527e+00 2.52 -3.757377582e+00 -4.063307006e+00 -3.976305452e+00 2.54 -3.713620030e+00 -4.063050584e+00 -3.990217105e+00 2.56 -3.668111449e+00 -4.058889326e+00 -3.998757628e+00 2.58 -3.621070858e+00 -4.050644145e+00 -4.002407164e+00 2.60 -3.572756349e+00 -4.038136964e+00 -4.001677123e+00 2.62 -3.523436242e+00 -4.021396722e+00 -3.997083652e+00 2.64 -3.473387706e+00 -4.000737896e+00 -3.989147275e+00 2.66 -3.422886768e+00 -3.976479810e+00 -3.978376879e+00 2.68 -3.372207761e+00 -3.948834403e+00 -3.965270850e+00 2.70 -3.321623150e+00 -3.918020334e+00 -3.950309364e+00 2.72 -3.271403296e+00 -3.884301468e+00 -3.933715419e+00 2.74 -3.221826362e+00 -3.847939993e+00 -3.915372957e+00 2.76 -3.173153557e+00 -3.809196439e+00 -3.895142764e+00 2.78 -3.125391699e+00 -3.768329660e+00 -3.872882538e+00 2.80 -3.078490006e+00 -3.725597158e+00 -3.848446172e+00 2.82 -3.032396211e+00 -3.681284022e+00 -3.821727227e+00 2.84 -2.987057019e+00 -3.635789098e+00 -3.792788246e+00 2.86 -2.942421656e+00 -3.589539157e+00 -3.761732095e+00 2.88 -2.898442066e+00 -3.542894112e+00 -3.728659164e+00 2.90 -2.855070888e+00 -3.496012448e+00 -3.693667458e+00 2.92 -2.812262129e+00 -3.448987370e+00 -3.656852606e+00 2.94 -2.769970065e+00 -3.401879377e+00 -3.618307424e+00 2.96 -2.728143519e+00 -3.354721928e+00 -3.578111581e+00 2.98 -2.686721064e+00 -3.307523784e+00 -3.536404880e+00 3.00 -2.645607469e+00 -3.260291284e+00 -3.493371259e+00 3.02 -2.604686497e+00 -3.213030289e+00 -3.449259654e+00 3.04 -2.563852571e+00 -3.165746086e+00 -3.404420464e+00 3.06 -2.523001612e+00 -3.118443268e+00 -3.359212363e+00 3.08 -2.482030484e+00 -3.071089891e+00 -3.313939849e+00 3.10 -2.440836995e+00 -3.023510212e+00 -3.268693505e+00 3.12 -2.399304319e+00 -2.975536202e+00 -3.223510738e+00 3.14 -2.357222933e+00 -2.927196843e+00 -3.178429353e+00 3.16 -2.314349429e+00 -2.878632399e+00 -3.133487583e+00 3.18 -2.270441270e+00 -2.830007725e+00 -3.088724090e+00 3.20 -2.225256838e+00 -2.781498736e+00 -3.044177979e+00 3.22 -2.178617359e+00 -2.733296344e+00 -2.999888783e+00 3.24 -2.130682455e+00 -2.685593065e+00 -2.955896463e+00 3.26 -2.081727046e+00 -2.638582043e+00 -2.912241382e+00 3.28 -2.032027018e+00 -2.592457058e+00 -2.868964288e+00 3.30 -1.981859124e+00 -2.547411586e+00 -2.826106280e+00 3.32 -1.931500964e+00 -2.503612540e+00 -2.783692706e+00 3.34 -1.881230976e+00 -2.461172415e+00 -2.741678435e+00 3.36 -1.831328417e+00 -2.419999291e+00 -2.699970283e+00 3.38 -1.782073187e+00 -2.379895316e+00 -2.658459149e+00 3.40 -1.733744127e+00 -2.340657285e+00 -2.617023707e+00 3.42 -1.686619653e+00 -2.302079457e+00 -2.575537815e+00 3.44 -1.640977112e+00 -2.263956684e+00 -2.533875234e+00 3.46 -1.596914299e+00 -2.226084460e+00 -2.491909638e+00 3.48 -1.554238256e+00 -2.188258912e+00 -2.449514524e+00 3.50 -1.512817573e+00 -2.150276796e+00 -2.406563130e+00 3.52 -1.472535661e+00 -2.111935487e+00 -2.362928338e+00 3.54 -1.433276582e+00 -2.073032970e+00 -2.318482569e+00 3.56 -1.394925031e+00 -2.033369664e+00 -2.273097673e+00 3.58 -1.357366301e+00 -1.992796574e+00 -2.226644810e+00 3.60 -1.320486266e+00 -1.951260957e+00 -2.179055607e+00 3.62 -1.284171341e+00 -1.908876872e+00 -2.130507807e+00 3.64 -1.248308446e+00 -1.865799792e+00 -2.081260348e+00 3.66 -1.212784976e+00 -1.822185736e+00 -2.031584610e+00 3.68 -1.177497529e+00 -1.778194737e+00 -1.981753237e+00 3.70 -1.142454668e+00 -1.734024443e+00 -1.932045858e+00 3.72 -1.107742076e+00 -1.689895410e+00 -1.882745058e+00 3.74 -1.073447193e+00 -1.646028989e+00 -1.834133811e+00 3.76 -1.039657637e+00 -1.602647002e+00 -1.786495467e+00 3.78 -1.006461156e+00 -1.559971723e+00 -1.740113755e+00 3.80 -9.739454404e-01 -1.518225858e+00 -1.695272768e+00 3.82 -9.421933010e-01 -1.477623815e+00 -1.652243892e+00 3.84 -9.112360348e-01 -1.438345534e+00 -1.611246583e+00 3.86 -8.810614632e-01 -1.400518910e+00 -1.572422026e+00 3.88 -8.516549544e-01 -1.364097395e+00 -1.535649572e+00 3.90 -8.230011430e-01 -1.328991063e+00 -1.500743363e+00 3.92 -7.950836921e-01 -1.295110274e+00 -1.467517883e+00 3.94 -7.678850241e-01 -1.262365649e+00 -1.435787949e+00 3.96 -7.413860239e-01 -1.230668034e+00 -1.405368709e+00 3.98 -7.155657080e-01 -1.199928454e+00 -1.376075631e+00 4.00 -6.904009426e-01 -1.170058078e+00 -1.347724512e+00 4.02 -6.658661038e-01 -1.140968164e+00 -1.320131461e+00 4.04 -6.419317469e-01 -1.112570005e+00 -1.293112901e+00 4.06 -6.185655268e-01 -1.084770332e+00 -1.266485568e+00 4.08 -5.957323881e-01 -1.057453218e+00 -1.240066504e+00 4.10 -5.733859952e-01 -1.030495544e+00 -1.213673056e+00 4.12 -5.514855718e-01 -1.003789722e+00 -1.187146569e+00 4.14 -5.299670329e-01 -9.772909899e-01 -1.160423462e+00 4.16 -5.087239006e-01 -9.509698604e-01 -1.133464154e+00 4.18 -4.875991075e-01 -9.247962354e-01 -1.106229343e+00 4.20 -4.671693041e-01 -8.987392513e-01 -1.078680059e+00 4.22 -4.478793842e-01 -8.727670839e-01 -1.050777600e+00 4.24 -4.286549516e-01 -8.468470801e-01 -1.022484107e+00 4.26 -4.083123605e-01 -8.209654965e-01 -9.937924246e-01 4.28 -3.865482974e-01 -7.951383996e-01 -9.647429978e-01 4.30 -3.637479718e-01 -7.693825722e-01 -9.353805691e-01 4.32 -3.409906826e-01 -7.437123863e-01 -9.057501945e-01 4.34 -3.189483767e-01 -7.181393050e-01 -8.758972822e-01 4.36 -2.985345496e-01 -6.926717636e-01 -8.458675720e-01 4.38 -2.802299499e-01 -6.673146800e-01 -8.157071369e-01 4.40 -2.643028824e-01 -6.420669886e-01 -7.854623984e-01 4.42 -2.507459120e-01 -6.169232006e-01 -7.551801423e-01 4.44 -2.382656753e-01 -5.918841881e-01 -7.249075078e-01 4.46 -2.259077237e-01 -5.669696013e-01 -6.946919140e-01 4.48 -2.131312216e-01 -5.422108558e-01 -6.645811987e-01 4.50 -1.996859468e-01 -5.176242207e-01 -6.346240188e-01 4.52 -1.855124854e-01 -4.932513616e-01 -6.048695673e-01 4.54 -1.705905888e-01 -4.691078113e-01 -5.753657887e-01 4.56 -1.552592463e-01 -4.452439204e-01 -5.461634091e-01 4.58 -1.400342004e-01 -4.216559401e-01 -5.173132823e-01 4.60 -1.252873638e-01 -3.981081834e-01 -4.888621330e-01 4.62 -1.112491678e-01 -3.749731224e-01 -4.608671608e-01 4.64 -9.803019289e-02 -3.528486893e-01 -4.333658449e-01 4.66 -8.569813680e-02 -3.328270271e-01 -4.062868217e-01 4.68 -7.432682084e-02 -3.141429185e-01 -3.794432349e-01 4.70 -6.394870093e-02 -2.954819955e-01 -3.537489472e-01 4.72 -5.456207539e-02 -2.747744215e-01 -3.306385621e-01 4.74 -4.614329205e-02 -2.509873611e-01 -3.100183634e-01 4.76 -3.865334356e-02 -2.241059739e-01 -2.886980804e-01 4.78 -3.204299193e-02 -1.953828249e-01 -2.638840815e-01 4.80 -2.625670898e-02 -1.663166468e-01 -2.347551044e-01 4.82 -2.123562877e-02 -1.386016296e-01 -2.021687234e-01 4.84 -1.691968598e-02 -1.132662668e-01 -1.686039496e-01 4.86 -1.324909371e-02 -9.082274248e-02 -1.367999521e-01 4.88 -1.016529558e-02 -7.143674381e-02 -1.082535095e-01 4.90 -7.611508340e-03 -5.505251149e-02 -8.361213705e-02 4.92 -5.532955417e-03 -4.148222361e-02 -6.299059309e-02 4.94 -3.876875909e-03 -3.046750968e-02 -4.619208435e-02 4.96 -2.592379838e-03 -2.171969599e-02 -3.285647902e-02 4.98 -1.630207579e-03 -1.494428772e-02 -2.255413450e-02 5.00 -9.424399531e-04 -9.854198733e-03 -1.484058298e-02 5.02 -4.821952142e-04 -6.175346478e-03 -9.284295459e-03 5.04 -2.033402833e-04 -3.647436636e-03 -5.477061603e-03 5.06 -6.023588481e-05 -2.022070667e-03 -3.034180422e-03 5.08 -7.528882224e-06 -1.059718503e-03 -1.589653897e-03 5.10 3.780689080e-11 -5.266087525e-04 -7.899131285e-04 5.12 0.000000000e+00 -2.219834692e-04 -3.329752038e-04 5.14 0.000000000e+00 -6.574543238e-05 -9.861814857e-05 5.16 0.000000000e+00 -8.216912639e-06 -1.232536896e-05 5.18 0.000000000e+00 -5.217423213e-10 -1.040700876e-09 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 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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 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