# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = Cr3Fe # 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 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 -2.675143055e+02 nan nan 0.92 -2.548120896e+02 nan nan 0.94 -2.437703115e+02 nan nan 0.96 -2.337033411e+02 nan nan 0.98 -2.241023200e+02 nan nan 1.00 -2.149252112e+02 nan nan 1.02 -2.060825089e+02 -2.478634997e+02 -2.647956890e+02 1.04 -1.975458727e+02 -2.377131983e+02 -2.535014235e+02 1.06 -1.894213313e+02 -2.283971408e+02 -2.431452102e+02 1.08 -1.818953809e+02 -2.198811936e+02 -2.335111835e+02 1.10 -1.750339226e+02 -2.119746378e+02 -2.243537486e+02 1.12 -1.687195955e+02 -2.045308497e+02 -2.155652413e+02 1.14 -1.627224514e+02 -1.974314546e+02 -2.071385567e+02 1.16 -1.568103486e+02 -1.905130866e+02 -1.991544717e+02 1.18 -1.508396773e+02 -1.836570780e+02 -1.917214310e+02 1.20 -1.447199244e+02 -1.768357608e+02 -1.848838861e+02 1.22 -1.385115868e+02 -1.701551239e+02 -1.786387052e+02 1.24 -1.323741837e+02 -1.638387863e+02 -1.728572647e+02 1.26 -1.263999728e+02 -1.580143139e+02 -1.674155314e+02 1.28 -1.205215527e+02 -1.526522481e+02 -1.621857605e+02 1.30 -1.146096968e+02 -1.475985559e+02 -1.571004318e+02 1.32 -1.086102667e+02 -1.427284940e+02 -1.521317116e+02 1.34 -1.025284980e+02 -1.379549940e+02 -1.472298940e+02 1.36 -9.637721266e+01 -1.331710983e+02 -1.423451167e+02 1.38 -9.017966060e+01 -1.282713915e+02 -1.374652151e+02 1.40 -8.399067516e+01 -1.232028353e+02 -1.325866936e+02 1.42 -7.784270922e+01 -1.179448170e+02 -1.276963511e+02 1.44 -7.173979142e+01 -1.124828031e+02 -1.227422745e+02 1.46 -6.567300948e+01 -1.068069755e+02 -1.176051280e+02 1.48 -5.964279432e+01 -1.009125174e+02 -1.122497279e+02 1.50 -5.366644337e+01 -9.481231738e+01 -1.067238475e+02 1.52 -4.776955678e+01 -8.853185668e+01 -1.010906658e+02 1.54 -4.197428151e+01 -8.210567042e+01 -9.539405012e+01 1.56 -3.629991474e+01 -7.560045439e+01 -8.965698732e+01 1.58 -3.079096951e+01 -6.911896513e+01 -8.389923174e+01 1.60 -2.552494499e+01 -6.276762579e+01 -7.814805800e+01 1.62 -2.059095736e+01 -5.661728711e+01 -7.241291848e+01 1.64 -1.607471765e+01 -5.071295489e+01 -6.669157535e+01 1.66 -1.202952212e+01 -4.509850606e+01 -6.099303437e+01 1.68 -8.645470246e+00 -3.980247795e+01 -5.534756039e+01 1.70 -6.189760018e+00 -3.481894633e+01 -4.979929200e+01 1.72 -4.507032088e+00 -3.012893360e+01 -4.439288049e+01 1.74 -3.383747687e+00 -2.570939107e+01 -3.916635210e+01 1.76 -2.673011346e+00 -2.155208480e+01 -3.415795383e+01 1.78 -2.264596831e+00 -1.765546463e+01 -2.939609988e+01 1.80 -2.073453685e+00 -1.405786878e+01 -2.489761583e+01 1.82 -2.034470303e+00 -1.087551405e+01 -2.069386843e+01 1.84 -2.098012896e+00 -8.119700994e+00 -1.697202016e+01 1.86 -2.225938989e+00 -6.040756598e+00 -1.373386406e+01 1.88 -2.390274753e+00 -4.553333020e+00 -1.088259019e+01 1.90 -2.573184127e+00 -3.518013107e+00 -8.331112350e+00 1.92 -2.762852870e+00 -2.824923645e+00 -6.167404450e+00 1.94 -2.948685741e+00 -2.390200596e+00 -4.553161189e+00 1.96 -3.120779309e+00 -2.149100924e+00 -3.381949466e+00 1.98 -3.271173060e+00 -2.049104610e+00 -2.567494976e+00 2.00 -3.396427434e+00 -2.051306984e+00 -2.044750270e+00 2.02 -3.496689630e+00 -2.126570154e+00 -1.759079091e+00 2.04 -3.579534225e+00 -2.251041738e+00 -1.656780317e+00 2.06 -3.653509215e+00 -2.406078595e+00 -1.688677298e+00 2.08 -3.723548133e+00 -2.576710874e+00 -1.812306736e+00 2.10 -3.791911442e+00 -2.751658060e+00 -1.993175339e+00 2.12 -3.857416003e+00 -2.925192716e+00 -2.205612712e+00 2.14 -3.919285598e+00 -3.094276996e+00 -2.430971716e+00 2.16 -3.976370388e+00 -3.254102128e+00 -2.655146316e+00 2.18 -4.027193739e+00 -3.399884475e+00 -2.867013699e+00 2.20 -4.070284682e+00 -3.529228480e+00 -3.057284231e+00 2.22 -4.104192129e+00 -3.643000635e+00 -3.222181708e+00 2.24 -4.127734743e+00 -3.744205474e+00 -3.367286347e+00 2.26 -4.140417741e+00 -3.835117370e+00 -3.498409341e+00 2.28 -4.142836666e+00 -3.916397361e+00 -3.620070414e+00 2.30 -4.135583183e+00 -3.987386372e+00 -3.733083822e+00 2.32 -4.119006033e+00 -4.047430212e+00 -3.835690796e+00 2.34 -4.093255467e+00 -4.096185870e+00 -3.926801885e+00 2.36 -4.058398447e+00 -4.133726492e+00 -4.005861957e+00 2.38 -4.014732463e+00 -4.160566295e+00 -4.072625663e+00 2.40 -3.963046481e+00 -4.177447667e+00 -4.127031187e+00 2.42 -3.904528184e+00 -4.185243901e+00 -4.169235919e+00 2.44 -3.840610201e+00 -4.185052973e+00 -4.199950348e+00 2.46 -3.772742816e+00 -4.177800082e+00 -4.220564119e+00 2.48 -3.702238607e+00 -4.164372165e+00 -4.232674699e+00 2.50 -3.630317370e+00 -4.146028254e+00 -4.238289296e+00 2.52 -3.557878318e+00 -4.123521085e+00 -4.238405901e+00 2.54 -3.485502715e+00 -4.096958581e+00 -4.232806105e+00 2.56 -3.413793739e+00 -4.066388219e+00 -4.220964925e+00 2.58 -3.343281829e+00 -4.031885038e+00 -4.202162498e+00 2.60 -3.274556183e+00 -3.993709506e+00 -4.176370131e+00 2.62 -3.208269617e+00 -3.952164690e+00 -4.144237754e+00 2.64 -3.144985768e+00 -3.907522509e+00 -4.106446617e+00 2.66 -3.085169855e+00 -3.860038792e+00 -4.063820402e+00 2.68 -3.028976046e+00 -3.809822462e+00 -4.017303701e+00 2.70 -2.976245479e+00 -3.756924596e+00 -3.967880783e+00 2.72 -2.926654247e+00 -3.701425466e+00 -3.916459647e+00 2.74 -2.878730902e+00 -3.643411969e+00 -3.863755283e+00 2.76 -2.827044918e+00 -3.582964991e+00 -3.810205678e+00 2.78 -2.766534566e+00 -3.520304812e+00 -3.755987053e+00 2.80 -2.693668178e+00 -3.455824613e+00 -3.701243428e+00 2.82 -2.606005790e+00 -3.390005842e+00 -3.646109047e+00 2.84 -2.501930729e+00 -3.323367633e+00 -3.590698146e+00 2.86 -2.380399348e+00 -3.256448980e+00 -3.535161668e+00 2.88 -2.240552916e+00 -3.189761080e+00 -3.479684212e+00 2.90 -2.081597754e+00 -3.123764606e+00 -3.424457259e+00 2.92 -1.902932080e+00 -3.058776941e+00 -3.369650327e+00 2.94 -1.704556595e+00 -2.994830785e+00 -3.315375500e+00 2.96 -1.490234617e+00 -2.931902583e+00 -3.261721927e+00 2.98 -1.265569881e+00 -2.870040693e+00 -3.208800963e+00 3.00 -1.035782090e+00 -2.809392371e+00 -3.156797616e+00 3.02 -8.060141526e-01 -2.749736789e+00 -3.105909328e+00 3.04 -5.817222113e-01 -2.688278610e+00 -3.055271014e+00 3.06 -3.685343960e-01 -2.621380326e+00 -3.002322472e+00 3.08 -1.717553293e-01 -2.545401408e+00 -2.944485038e+00 3.10 4.320088220e-03 -2.456710348e+00 -2.879348612e+00 3.12 1.570767583e-01 -2.351830929e+00 -2.804815513e+00 3.14 2.860405741e-01 -2.227684735e+00 -2.719078041e+00 3.16 3.926687555e-01 -2.081649877e+00 -2.620625497e+00 3.18 4.796622468e-01 -1.911359740e+00 -2.508323617e+00 3.20 5.502048600e-01 -1.714659577e+00 -2.381375711e+00 3.22 6.072829247e-01 -1.491396369e+00 -2.239412654e+00 3.24 6.532689035e-01 -1.250309382e+00 -2.082876574e+00 3.26 6.898576402e-01 -1.002894572e+00 -1.912913519e+00 3.28 7.181978597e-01 -7.598366930e-01 -1.730984668e+00 3.30 7.390766622e-01 -5.301967235e-01 -1.540512145e+00 3.32 7.530979857e-01 -3.205933259e-01 -1.346268576e+00 3.34 7.608045504e-01 -1.347145585e-01 -1.152204614e+00 3.36 7.627282567e-01 2.652372931e-02 -9.614448660e-01 3.38 7.593078205e-01 1.643607395e-01 -7.763381321e-01 3.40 7.508175183e-01 2.812979813e-01 -5.985618405e-01 3.42 7.374146331e-01 3.801352252e-01 -4.293241146e-01 3.44 7.191111569e-01 4.633784342e-01 -2.694604595e-01 3.46 6.958283236e-01 5.329682493e-01 -1.195128409e-01 3.48 6.677053152e-01 5.902769902e-01 2.020403725e-02 3.50 6.349509808e-01 6.362580707e-01 1.495436226e-01 3.52 5.977881250e-01 6.716406181e-01 2.684772807e-01 3.54 5.564535947e-01 6.970995838e-01 3.770501273e-01 3.56 5.111970723e-01 7.133657358e-01 4.753433903e-01 3.58 4.622803747e-01 7.212371456e-01 5.634420403e-01 3.60 4.099765975e-01 7.215008802e-01 6.414081714e-01 3.62 3.545701398e-01 7.149105485e-01 7.092607722e-01 3.64 2.963564601e-01 7.021789054e-01 7.669724802e-01 3.66 2.356452267e-01 6.839585704e-01 8.144898810e-01 3.68 1.727660594e-01 6.608448193e-01 8.517220740e-01 3.70 1.081206272e-01 6.333793256e-01 8.785645664e-01 3.72 4.207369825e-02 6.020480150e-01 8.949698201e-01 3.74 -2.489414357e-02 5.672797308e-01 9.010456801e-01 3.76 -8.346373361e-02 5.294465902e-01 8.971396246e-01 3.78 -1.151216602e-01 4.888634974e-01 8.839073037e-01 3.80 -1.050864026e-01 4.457895675e-01 8.623394557e-01 3.82 -4.284467019e-02 4.004286257e-01 8.337178863e-01 3.84 7.814880069e-02 3.529309481e-01 7.994873048e-01 3.86 2.607894833e-01 3.034159411e-01 7.610752861e-01 3.88 5.046534288e-01 2.521546218e-01 7.198340275e-01 3.90 8.063641943e-01 1.995127086e-01 6.768519927e-01 3.92 1.159990049e+00 1.458640644e-01 6.327905097e-01 3.94 1.557387687e+00 9.155486088e-02 5.878732647e-01 3.96 1.988600776e+00 3.687082747e-02 5.419933008e-01 3.98 2.442247387e+00 -1.785922594e-02 4.948528748e-01 4.00 2.905926349e+00 -7.228723320e-02 4.461002904e-01 4.02 3.366613352e+00 -1.236386612e-01 3.954377899e-01 4.04 3.811080911e+00 -1.623552159e-01 3.426928066e-01 4.06 4.226618699e+00 -1.803486084e-01 2.878487343e-01 4.08 4.603405812e+00 -1.722091941e-01 2.310480117e-01 4.10 4.933920304e+00 -1.348126740e-01 1.725687847e-01 4.12 5.212264305e+00 -6.696314853e-02 1.127735765e-01 4.14 5.434182022e+00 3.093624061e-02 5.197782273e-02 4.16 5.596992077e+00 1.571771120e-01 -9.532570520e-03 4.18 5.699532304e+00 3.090028990e-01 -7.139335574e-02 4.20 5.742027146e+00 4.828415715e-01 -1.271037633e-01 4.22 5.725975466e+00 6.744881307e-01 -1.630566869e-01 4.24 5.653987030e+00 8.793164829e-01 -1.679514604e-01 4.26 5.529650207e+00 1.092463203e+00 -1.332796388e-01 4.28 5.357349199e+00 1.308962204e+00 -5.315892821e-02 4.30 5.142130310e+00 1.523897797e+00 7.586332184e-02 4.32 4.889515564e+00 1.732501548e+00 2.549775767e-01 4.34 4.605392509e+00 1.930277107e+00 4.833041164e-01 4.36 4.295841235e+00 2.113092368e+00 7.581049160e-01 4.38 3.967029203e+00 2.277252925e+00 1.074995400e+00 4.40 3.625067839e+00 2.419594181e+00 1.428171306e+00 4.42 3.275908754e+00 2.537549061e+00 1.810631812e+00 4.44 2.925267451e+00 2.629210417e+00 2.214411725e+00 4.46 2.578518997e+00 2.693389272e+00 2.630817737e+00 4.48 2.240624945e+00 2.729658805e+00 3.050651627e+00 4.50 1.916105564e+00 2.738386082e+00 3.464450023e+00 4.52 1.608950674e+00 2.720664176e+00 3.862703605e+00 4.54 1.322576772e+00 2.677990871e+00 4.236481860e+00 4.56 1.059803443e+00 2.613207395e+00 4.578994314e+00 4.58 8.228382997e-01 2.529982390e+00 4.884801431e+00 4.60 6.132368331e-01 2.432403070e+00 5.149503678e+00 4.62 4.318863112e-01 2.324724823e+00 5.369766402e+00 4.64 2.789833554e-01 2.211063012e+00 5.543262649e+00 4.66 1.540092031e-01 2.095130852e+00 5.668662987e+00 4.68 5.560092115e-02 1.979983565e+00 5.745558093e+00 4.70 -1.830458432e-02 1.867864033e+00 5.774411512e+00 4.72 -7.014165998e-02 1.760135702e+00 5.756467508e+00 4.74 -1.026966540e-01 1.657324129e+00 5.693686151e+00 4.76 -1.190560332e-01 1.559242937e+00 5.588618119e+00 4.78 -1.224876455e-01 1.465196079e+00 5.444359646e+00 4.80 -1.162949643e-01 1.374184838e+00 5.264437528e+00 4.82 -1.036173233e-01 1.285113384e+00 5.052727456e+00 4.84 -8.723700042e-02 1.196961494e+00 4.813357498e+00 4.86 -6.947183329e-02 1.108930149e+00 4.550626837e+00 4.88 -5.209071615e-02 1.020511372e+00 4.268918490e+00 4.90 -3.629744358e-02 9.315350345e-01 3.972652437e+00 4.92 -2.278002908e-02 8.421448001e-01 3.666195086e+00 4.94 -1.180591953e-02 7.527654536e-01 3.353794520e+00 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