# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2002--Mishin-Y-Mehl-M-J-Papaconstantopoulos-D-A--Ni-Al # implementation = 2002--Mishin-Y--Ni-Al--LAMMPS--ipr1 # composition = Al3Ni # 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 nan nan nan 0.92 2.099503104e+03 nan nan 0.94 1.924327741e+03 nan nan 0.96 1.763558453e+03 nan nan 0.98 1.615943574e+03 nan nan 1.00 1.480983529e+03 nan nan 1.02 1.357732489e+03 nan nan 1.04 1.244727135e+03 1.816306485e+03 2.046760155e+03 1.06 1.141015069e+03 1.676235075e+03 1.893126744e+03 1.08 1.045946111e+03 1.547147816e+03 1.750719046e+03 1.10 9.585796247e+02 1.428346413e+03 1.619701282e+03 1.12 8.778924003e+02 1.318604599e+03 1.499348873e+03 1.14 8.033922391e+02 1.217249328e+03 1.388511118e+03 1.16 7.349165189e+02 1.123861468e+03 1.285926209e+03 1.18 6.720554418e+02 1.037798832e+03 1.190526957e+03 1.20 6.141267352e+02 9.583502504e+02 1.101636230e+03 1.22 5.608093489e+02 8.845798301e+02 1.018794667e+03 1.24 5.120792938e+02 8.154896198e+02 9.415768143e+02 1.26 4.677318532e+02 7.506742181e+02 8.695953466e+02 1.28 4.273253196e+02 6.904071615e+02 8.026169791e+02 1.30 3.902639377e+02 6.349274974e+02 7.405824226e+02 1.32 3.559373916e+02 5.840004999e+02 6.833447007e+02 1.34 3.239778855e+02 5.371347378e+02 6.305428856e+02 1.36 2.943275797e+02 4.940239057e+02 5.817839126e+02 1.38 2.669467692e+02 4.544993680e+02 5.367269671e+02 1.40 2.416640194e+02 4.181806178e+02 4.949995158e+02 1.42 2.183479983e+02 3.845092682e+02 4.562193322e+02 1.44 1.969509804e+02 3.530218630e+02 4.201608991e+02 1.46 1.773096666e+02 3.235392255e+02 3.867211086e+02 1.48 1.590898048e+02 2.960833748e+02 3.557022010e+02 1.50 1.420080723e+02 2.706445935e+02 3.267178266e+02 1.52 1.260256906e+02 2.470775728e+02 2.994198107e+02 1.54 1.112835351e+02 2.251651494e+02 2.737245329e+02 1.56 9.784453323e+01 2.046860123e+02 2.498111668e+02 1.58 8.556941618e+01 1.854350610e+02 2.278382694e+02 1.60 7.422405609e+01 1.672969891e+02 2.077263312e+02 1.62 6.363970336e+01 1.503268325e+02 1.892391695e+02 1.64 5.377833311e+01 1.347038658e+02 1.721339364e+02 1.66 4.467121110e+01 1.205433609e+02 1.562148706e+02 1.68 3.645929106e+01 1.077506608e+02 1.413502308e+02 1.70 2.970505552e+01 9.608691467e+01 1.274441467e+02 1.72 2.416885743e+01 8.531873225e+01 1.144113726e+02 1.74 1.959876945e+01 7.528455035e+01 1.021739708e+02 1.76 1.583486255e+01 6.586882657e+01 9.067819604e+01 1.78 1.276587328e+01 5.696531916e+01 7.989965040e+01 1.80 1.029186238e+01 4.847516264e+01 6.981391599e+01 1.82 8.304686349e+00 4.033854131e+01 6.037283327e+01 1.84 6.693057753e+00 3.283576856e+01 5.152535785e+01 1.86 5.361631601e+00 2.662732776e+01 4.325757619e+01 1.88 4.242517317e+00 2.158988392e+01 3.571267656e+01 1.90 3.292501646e+00 1.751960147e+01 2.947383136e+01 1.92 2.483531233e+00 1.422071341e+01 2.435465223e+01 1.94 1.792946368e+00 1.153437802e+01 2.010079075e+01 1.96 1.197415424e+00 9.339105158e+00 1.653119058e+01 1.98 6.732623786e-01 7.535073487e+00 1.352338458e+01 2.00 1.992359405e-01 6.035247604e+00 1.098974196e+01 2.02 -2.400810339e-01 4.768841032e+00 8.860499716e+00 2.04 -6.523192259e-01 3.686427252e+00 7.076929787e+00 2.06 -1.037974097e+00 2.757527453e+00 5.589397316e+00 2.08 -1.392763222e+00 1.962374845e+00 4.352657924e+00 2.10 -1.711499396e+00 1.284338086e+00 3.321430023e+00 2.12 -1.991743637e+00 7.055924277e-01 2.450847002e+00 2.14 -2.234909752e+00 2.066659556e-01 1.702172107e+00 2.16 -2.445003020e+00 -2.311859168e-01 1.048281161e+00 2.18 -2.626924173e+00 -6.237440676e-01 4.734176554e-01 2.20 -2.785151269e+00 -9.820566544e-01 -3.143493463e-02 2.22 -2.923039110e+00 -1.312101039e+00 -4.732975977e-01 2.24 -3.042906951e+00 -1.615878542e+00 -8.597665353e-01 2.26 -3.146704903e+00 -1.893183421e+00 -1.199432629e+00 2.28 -3.236280191e+00 -2.143380883e+00 -1.500851523e+00 2.30 -3.313376101e+00 -2.366632270e+00 -1.771103363e+00 2.32 -3.379587524e+00 -2.564241484e+00 -2.015106282e+00 2.34 -3.436269196e+00 -2.738360497e+00 -2.235814807e+00 2.36 -3.484414780e+00 -2.891585957e+00 -2.435060879e+00 2.38 -3.524574166e+00 -3.026506963e+00 -2.614459523e+00 2.40 -3.556902477e+00 -3.145358566e+00 -2.775926741e+00 2.42 -3.581371803e+00 -3.249938059e+00 -2.921734050e+00 2.44 -3.598041966e+00 -3.341564014e+00 -3.054229559e+00 2.46 -3.607217390e+00 -3.421149080e+00 -3.175358456e+00 2.48 -3.609411877e+00 -3.489353628e+00 -3.286171267e+00 2.50 -3.605209173e+00 -3.546763258e+00 -3.386684225e+00 2.52 -3.595164157e+00 -3.594012227e+00 -3.476204149e+00 2.54 -3.579796387e+00 -3.631820930e+00 -3.553928970e+00 2.56 -3.559621997e+00 -3.660973180e+00 -3.619474311e+00 2.58 -3.535187570e+00 -3.682272136e+00 -3.673120113e+00 2.60 -3.507053151e+00 -3.696499246e+00 -3.715735778e+00 2.62 -3.475726023e+00 -3.704388897e+00 -3.748528273e+00 2.64 -3.441634764e+00 -3.706623971e+00 -3.772777380e+00 2.66 -3.405126195e+00 -3.703836027e+00 -3.789637552e+00 2.68 -3.366457504e+00 -3.696601439e+00 -3.800015682e+00 2.70 -3.325820017e+00 -3.685432286e+00 -3.804606837e+00 2.72 -3.283378013e+00 -3.670762508e+00 -3.804016734e+00 2.74 -3.239285251e+00 -3.652933100e+00 -3.798766606e+00 2.76 -3.193698616e+00 -3.632184290e+00 -3.789279917e+00 2.78 -3.146786501e+00 -3.608664419e+00 -3.775881088e+00 2.80 -3.098723314e+00 -3.582460035e+00 -3.758814876e+00 2.82 -3.049666392e+00 -3.553639805e+00 -3.738283886e+00 2.84 -2.999723857e+00 -3.522296025e+00 -3.714488542e+00 2.86 -2.948932349e+00 -3.488572364e+00 -3.687651773e+00 2.88 -2.897261736e+00 -3.452680073e+00 -3.658021848e+00 2.90 -2.844651600e+00 -3.414908389e+00 -3.625859664e+00 2.92 -2.791072368e+00 -3.375621377e+00 -3.591421091e+00 2.94 -2.736596694e+00 -3.335223263e+00 -3.554941823e+00 2.96 -2.681459535e+00 -3.294091015e+00 -3.516627386e+00 2.98 -2.626078463e+00 -3.252505175e+00 -3.476648119e+00 3.00 -2.571008701e+00 -3.210619122e+00 -3.435138530e+00 3.02 -2.516823432e+00 -3.168483645e+00 -3.392201504e+00 3.04 -2.463988019e+00 -3.126096150e+00 -3.347911533e+00 3.06 -2.412796691e+00 -3.083441584e+00 -3.302316979e+00 3.08 -2.363378485e+00 -3.040514500e+00 -3.255445654e+00 3.10 -2.315742369e+00 -2.997322951e+00 -3.207316568e+00 3.12 -2.269820315e+00 -2.953881650e+00 -3.157961133e+00 3.14 -2.225492528e+00 -2.910200599e+00 -3.107456291e+00 3.16 -2.182606832e+00 -2.866275488e+00 -3.055968148e+00 3.18 -2.141007954e+00 -2.822085552e+00 -3.003796224e+00 3.20 -2.100574868e+00 -2.777593755e+00 -2.951397419e+00 3.22 -2.061226758e+00 -2.732748049e+00 -2.899363216e+00 3.24 -2.022903785e+00 -2.687484600e+00 -2.848335483e+00 3.26 -1.985562928e+00 -2.641734230e+00 -2.798878279e+00 3.28 -1.949167302e+00 -2.595433638e+00 -2.751356166e+00 3.30 -1.913675903e+00 -2.548542934e+00 -2.705873766e+00 3.32 -1.879040346e+00 -2.501070194e+00 -2.662297912e+00 3.34 -1.845200644e+00 -2.453101395e+00 -2.620339807e+00 3.36 -1.812084663e+00 -2.404829933e+00 -2.579653081e+00 3.38 -1.779619900e+00 -2.356574690e+00 -2.539912331e+00 3.40 -1.747742986e+00 -2.308772329e+00 -2.500858572e+00 3.42 -1.716405046e+00 -2.261932952e+00 -2.462315580e+00 3.44 -1.685574204e+00 -2.216561334e+00 -2.424187973e+00 3.46 -1.655235397e+00 -2.173064431e+00 -2.386447102e+00 3.48 -1.625381111e+00 -2.131677520e+00 -2.349089873e+00 3.50 -1.596004043e+00 -2.092435645e+00 -2.312111612e+00 3.52 -1.567096654e+00 -2.055196105e+00 -2.275504367e+00 3.54 -1.538651209e+00 -2.019696056e+00 -2.239256802e+00 3.56 -1.510659797e+00 -1.985620178e+00 -2.203354040e+00 3.58 -1.483114356e+00 -1.952658209e+00 -2.167777469e+00 3.60 -1.456006681e+00 -1.920543428e+00 -2.132504523e+00 3.62 -1.429328438e+00 -1.889072755e+00 -2.097508460e+00 3.64 -1.403071166e+00 -1.858113937e+00 -2.062758184e+00 3.66 -1.377226285e+00 -1.827605178e+00 -2.028218183e+00 3.68 -1.351785079e+00 -1.797533094e+00 -1.993848678e+00 3.70 -1.326738701e+00 -1.767892332e+00 -1.959606142e+00 3.72 -1.302078150e+00 -1.738677317e+00 -1.925444403e+00 3.74 -1.277794254e+00 -1.709882270e+00 -1.891316624e+00 3.76 -1.253877654e+00 -1.681501234e+00 -1.857178475e+00 3.78 -1.230318763e+00 -1.653528095e+00 -1.822992878e+00 3.80 -1.207107741e+00 -1.625956609e+00 -1.788736591e+00 3.82 -1.184234448e+00 -1.598780415e+00 -1.754408600e+00 3.84 -1.161688396e+00 -1.571993046e+00 -1.720039807e+00 3.86 -1.139458694e+00 -1.545587944e+00 -1.685702567e+00 3.88 -1.117533979e+00 -1.519558462e+00 -1.651517628e+00 3.90 -1.095902340e+00 -1.493897864e+00 -1.617655167e+00 3.92 -1.074551232e+00 -1.468599332e+00 -1.584326669e+00 3.94 -1.053467374e+00 -1.443655955e+00 -1.551765983e+00 3.96 -1.032636634e+00 -1.419060726e+00 -1.520201206e+00 3.98 -1.012043896e+00 -1.394806529e+00 -1.489822958e+00 4.00 -9.916729151e-01 -1.370886129e+00 -1.460757139e+00 4.02 -9.715061475e-01 -1.347292151e+00 -1.433049622e+00 4.04 -9.515245619e-01 -1.324017063e+00 -1.406666456e+00 4.06 -9.317074312e-01 -1.301053147e+00 -1.381507855e+00 4.08 -9.120321023e-01 -1.278392471e+00 -1.357430502e+00 4.10 -8.924737485e-01 -1.256026860e+00 -1.334271549e+00 4.12 -8.730051063e-01 -1.233947847e+00 -1.311869294e+00 4.14 -8.535962088e-01 -1.212146639e+00 -1.290078017e+00 4.16 -8.342141276e-01 -1.190614058e+00 -1.268776808e+00 4.18 -8.148227452e-01 -1.169340486e+00 -1.247873583e+00 4.20 -7.953825949e-01 -1.148315800e+00 -1.227305947e+00 4.22 -7.758508157e-01 -1.127529299e+00 -1.207040332e+00 4.24 -7.561812947e-01 -1.106969617e+00 -1.187065538e+00 4.26 -7.363250927e-01 -1.086624637e+00 -1.167376000e+00 4.28 -7.162312874e-01 -1.066481387e+00 -1.147966293e+00 4.30 -6.958483902e-01 -1.046525927e+00 -1.128831040e+00 4.32 -6.751265436e-01 -1.026743231e+00 -1.109964914e+00 4.34 -6.540207054e-01 -1.007117060e+00 -1.091362626e+00 4.36 -6.324950271e-01 -9.876298277e-01 -1.073018918e+00 4.38 -6.105285500e-01 -9.682624674e-01 -1.054928558e+00 4.40 -5.881221704e-01 -9.489943056e-01 -1.037086325e+00 4.42 -5.653065188e-01 -9.298029540e-01 -1.019487006e+00 4.44 -5.421499412e-01 -9.106642335e-01 -1.002125379e+00 4.46 -5.187651919e-01 -8.915521558e-01 -9.849962060e-01 4.48 -4.953129015e-01 -8.724389870e-01 -9.680942191e-01 4.50 -4.719995862e-01 -8.532954452e-01 -9.514141057e-01 4.52 -4.490682681e-01 -8.340910783e-01 -9.349504945e-01 4.54 -4.267809253e-01 -8.147948955e-01 -9.186979406e-01 4.56 -4.053939732e-01 -7.953763353e-01 -9.026509062e-01 4.58 -3.851302988e-01 -7.758066671e-01 -8.868037410e-01 4.60 -3.661531297e-01 -7.560609274e-01 -8.711506642e-01 4.62 -3.485472821e-01 -7.361204726e-01 -8.556857374e-01 4.64 -3.323117507e-01 -7.159761973e-01 -8.404028424e-01 4.66 -3.173646744e-01 -6.956323718e-01 -8.252956510e-01 4.68 -3.035586348e-01 -6.751109179e-01 -8.103575966e-01 4.70 -2.907021842e-01 -6.544557279e-01 -7.955818389e-01 4.72 -2.785830270e-01 -6.337363882e-01 -7.809612255e-01 4.74 -2.669891645e-01 -6.130504117e-01 -7.664882535e-01 4.76 -2.557258827e-01 -5.925229142e-01 -7.521550187e-01 4.78 -2.446280115e-01 -5.723027450e-01 -7.379531708e-01 4.80 -2.335679618e-01 -5.525544461e-01 -7.238738525e-01 4.82 -2.224605472e-01 -5.334462089e-01 -7.099076396e-01 4.84 -2.112656080e-01 -5.151350095e-01 -6.960444721e-01 4.86 -1.999891475e-01 -4.977511017e-01 -6.822735776e-01 4.88 -1.886825114e-01 -4.813846052e-01 -6.685833890e-01 4.90 -1.774310056e-01 -4.660767291e-01 -6.549614519e-01 4.92 -1.663397899e-01 -4.518172076e-01 -6.413943252e-01 4.94 -1.555284663e-01 -4.385480845e-01 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