# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Purja-Pun-G-P-Mishin-Y--Ni-Al # implementation = 2009--Purja-Pun-G-P--Ni-Al--LAMMPS--ipr1 # composition = AlNi3 # 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 nan nan nan 0.94 nan nan nan 0.96 1.132632683e+03 nan nan 0.98 1.000649056e+03 nan nan 1.00 8.817283198e+02 nan nan 1.02 7.748173504e+02 nan nan 1.04 6.789688099e+02 nan nan 1.06 5.933185592e+02 nan nan 1.08 5.170339626e+02 9.216891253e+02 1.094654739e+03 1.10 4.492756087e+02 8.177418458e+02 9.793870305e+02 1.12 3.892834108e+02 7.240296923e+02 8.743166203e+02 1.14 3.363538944e+02 6.397652949e+02 7.787818756e+02 1.16 2.898249634e+02 5.641559997e+02 6.921417972e+02 1.18 2.490773484e+02 4.964812338e+02 6.137761601e+02 1.20 2.135243738e+02 4.360931230e+02 5.430653350e+02 1.22 1.826163709e+02 3.823431851e+02 4.794256605e+02 1.24 1.558250238e+02 3.345922079e+02 4.222972123e+02 1.26 1.326640476e+02 2.922777736e+02 3.711297010e+02 1.28 1.127136948e+02 2.548971874e+02 3.254259238e+02 1.30 9.559499133e+01 2.219616042e+02 2.847366866e+02 1.32 8.095259834e+01 1.930014168e+02 2.486191728e+02 1.34 6.847579042e+01 1.676036726e+02 2.166522485e+02 1.36 5.790457041e+01 1.454117395e+02 1.884545653e+02 1.38 4.899079821e+01 1.260873169e+02 1.636687755e+02 1.40 4.148480610e+01 1.092993511e+02 1.419372664e+02 1.42 3.520857837e+01 9.473346167e+01 1.229198763e+02 1.44 3.001425759e+01 8.209885030e+01 1.063229811e+02 1.46 2.572716981e+01 7.113853848e+01 9.189149613e+01 1.48 2.217522705e+01 6.162614760e+01 7.938510714e+01 1.50 1.920200758e+01 5.336403980e+01 6.856946696e+01 1.52 1.668018397e+01 4.618506432e+01 5.922848657e+01 1.54 1.451194986e+01 3.996319938e+01 5.118147417e+01 1.56 1.261629418e+01 3.461211582e+01 4.427200352e+01 1.58 1.092744571e+01 3.002507987e+01 3.835567038e+01 1.60 9.397153482e+00 2.608028843e+01 3.333194576e+01 1.62 7.993669459e+00 2.267667285e+01 2.908261276e+01 1.64 6.701091780e+00 1.973340479e+01 2.548397531e+01 1.66 5.512415476e+00 1.717932266e+01 2.242470131e+01 1.68 4.422953196e+00 1.495012195e+01 1.980566280e+01 1.70 3.427255927e+00 1.299162039e+01 1.753966982e+01 1.72 2.519591317e+00 1.126036767e+01 1.555263306e+01 1.74 1.695036753e+00 9.720920692e+00 1.378435435e+01 1.76 9.484326839e-01 8.342563830e+00 1.218848019e+01 1.78 2.734291026e-01 7.097516943e+00 1.072964964e+01 1.80 -3.370549176e-01 5.961810397e+00 9.380625712e+00 1.82 -8.892162917e-01 4.918436000e+00 8.123664047e+00 1.84 -1.387878490e+00 3.957874952e+00 6.949899484e+00 1.86 -1.836945428e+00 3.074278321e+00 5.855792585e+00 1.88 -2.239530278e+00 2.262728346e+00 4.839928117e+00 1.90 -2.597984153e+00 1.517976056e+00 3.900126473e+00 1.92 -2.914099865e+00 8.345647548e-01 3.033036191e+00 1.94 -3.189155937e+00 2.078509723e-01 2.235903958e+00 1.96 -3.424367679e+00 -3.657444281e-01 1.506851691e+00 1.98 -3.622595570e+00 -8.890206900e-01 8.444020115e-01 2.00 -3.790099304e+00 -1.364457808e+00 2.464364274e-01 2.02 -3.934826272e+00 -1.794233957e+00 -2.915527648e-01 2.04 -4.062979237e+00 -2.180040779e+00 -7.775441226e-01 2.06 -4.176703370e+00 -2.523420960e+00 -1.221005137e+00 2.08 -4.275005746e+00 -2.826676558e+00 -1.628370972e+00 2.10 -4.356882762e+00 -3.093343100e+00 -2.001860314e+00 2.12 -4.422568110e+00 -3.327640501e+00 -2.341879288e+00 2.14 -4.473250120e+00 -3.533752988e+00 -2.649134618e+00 2.16 -4.510366653e+00 -3.715711591e+00 -2.925371729e+00 2.18 -4.535303734e+00 -3.876956417e+00 -3.172872135e+00 2.20 -4.549230681e+00 -4.019363209e+00 -3.393706894e+00 2.22 -4.553122550e+00 -4.143927471e+00 -3.589742843e+00 2.24 -4.547734061e+00 -4.251442135e+00 -3.762987244e+00 2.26 -4.533575785e+00 -4.342384060e+00 -3.915718376e+00 2.28 -4.510897493e+00 -4.417608258e+00 -4.050086539e+00 2.30 -4.479859035e+00 -4.478100890e+00 -4.167931699e+00 2.32 -4.440981574e+00 -4.524887182e+00 -4.270656725e+00 2.34 -4.395695053e+00 -4.559066423e+00 -4.358843624e+00 2.36 -4.346331577e+00 -4.581915307e+00 -4.432474711e+00 2.38 -4.295293122e+00 -4.594760729e+00 -4.491891075e+00 2.40 -4.243997352e+00 -4.598788211e+00 -4.538254291e+00 2.42 -4.192668257e+00 -4.595078282e+00 -4.573484265e+00 2.44 -4.140914623e+00 -4.584611358e+00 -4.599512072e+00 2.46 -4.088341772e+00 -4.568268279e+00 -4.617637750e+00 2.48 -4.034832974e+00 -4.546832746e+00 -4.628302775e+00 2.50 -3.980555028e+00 -4.520912325e+00 -4.631451574e+00 2.52 -3.925724243e+00 -4.491009540e+00 -4.627079891e+00 2.54 -3.870506136e+00 -4.457545714e+00 -4.615475996e+00 2.56 -3.815025961e+00 -4.420870111e+00 -4.597243103e+00 2.58 -3.759390853e+00 -4.381270495e+00 -4.573095387e+00 2.60 -3.703712393e+00 -4.338983503e+00 -4.543766663e+00 2.62 -3.648096147e+00 -4.294201015e+00 -4.509990109e+00 2.64 -3.592575629e+00 -4.247086808e+00 -4.472414485e+00 2.66 -3.537120606e+00 -4.197834767e+00 -4.431610563e+00 2.68 -3.481686610e+00 -4.146719735e+00 -4.388123221e+00 2.70 -3.426233388e+00 -4.094057856e+00 -4.342473929e+00 2.72 -3.370744620e+00 -4.040075096e+00 -4.295155298e+00 2.74 -3.315255692e+00 -3.984769754e+00 -4.246590196e+00 2.76 -3.259847476e+00 -3.927974078e+00 -4.197068501e+00 2.78 -3.204636002e+00 -3.869656765e+00 -4.146806870e+00 2.80 -3.149746579e+00 -3.810227101e+00 -4.095962720e+00 2.82 -3.095277022e+00 -3.750549157e+00 -4.044643051e+00 2.84 -3.041252070e+00 -3.691597550e+00 -3.992914033e+00 2.86 -2.987543219e+00 -3.634000314e+00 -3.940810539e+00 2.88 -2.933844386e+00 -3.577808458e+00 -3.888331879e+00 2.90 -2.879773180e+00 -3.522653623e+00 -3.835433603e+00 2.92 -2.824970035e+00 -3.468056074e+00 -3.782027968e+00 2.94 -2.769185832e+00 -3.413643121e+00 -3.727987541e+00 2.96 -2.712374040e+00 -3.359247077e+00 -3.673151154e+00 2.98 -2.654714577e+00 -3.304910255e+00 -3.617333812e+00 3.00 -2.596542240e+00 -3.250774548e+00 -3.560343123e+00 3.02 -2.538192007e+00 -3.196979260e+00 -3.501999612e+00 3.04 -2.479826298e+00 -3.143645585e+00 -3.442184239e+00 3.06 -2.421400157e+00 -3.090859251e+00 -3.380950176e+00 3.08 -2.362739940e+00 -3.038656054e+00 -3.318648330e+00 3.10 -2.303657602e+00 -2.987030837e+00 -3.255975542e+00 3.12 -2.244037690e+00 -2.935902959e+00 -3.193853525e+00 3.14 -2.183877999e+00 -2.885152810e+00 -3.133158582e+00 3.16 -2.123258540e+00 -2.834644237e+00 -3.074447064e+00 3.18 -2.062301189e+00 -2.784254228e+00 -3.017838022e+00 3.20 -2.001161269e+00 -2.733879631e+00 -2.963056275e+00 3.22 -1.940024788e+00 -2.683415507e+00 -2.909628508e+00 3.24 -1.879118295e+00 -2.632768494e+00 -2.857053440e+00 3.26 -1.818689269e+00 -2.581868525e+00 -2.804930107e+00 3.28 -1.758984851e+00 -2.530669107e+00 -2.753003101e+00 3.30 -1.700231212e+00 -2.479145551e+00 -2.701147631e+00 3.32 -1.642615647e+00 -2.427287817e+00 -2.649285246e+00 3.34 -1.586279200e+00 -2.375089445e+00 -2.597349892e+00 3.36 -1.531321197e+00 -2.322556830e+00 -2.545308590e+00 3.38 -1.477811183e+00 -2.269712935e+00 -2.493163525e+00 3.40 -1.425800745e+00 -2.216597209e+00 -2.440949956e+00 3.42 -1.375330034e+00 -2.163265266e+00 -2.388727392e+00 3.44 -1.326431226e+00 -2.109788477e+00 -2.336565587e+00 3.46 -1.279126338e+00 -2.056253528e+00 -2.284530496e+00 3.48 -1.233425616e+00 -2.002762053e+00 -2.232676204e+00 3.50 -1.189325845e+00 -1.949430406e+00 -2.181046018e+00 3.52 -1.146810308e+00 -1.896381100e+00 -2.129670520e+00 3.54 -1.105852204e+00 -1.843714389e+00 -2.078542910e+00 3.56 -1.066419460e+00 -1.791528670e+00 -2.027656041e+00 3.58 -1.028477820e+00 -1.739927427e+00 -1.977021094e+00 3.60 -9.919921649e-01 -1.689018487e+00 -1.926671130e+00 3.62 -9.569264490e-01 -1.638914166e+00 -1.876668521e+00 3.64 -9.232427928e-01 -1.589717662e+00 -1.827092649e+00 3.66 -8.909023844e-01 -1.541513070e+00 -1.778031608e+00 3.68 -8.598645239e-01 -1.494362013e+00 -1.729577427e+00 3.70 -8.300843416e-01 -1.448304610e+00 -1.681817274e+00 3.72 -8.015127567e-01 -1.403364853e+00 -1.634824899e+00 3.74 -7.740965066e-01 -1.359554006e+00 -1.588664226e+00 3.76 -7.477781613e-01 -1.316870448e+00 -1.543388931e+00 3.78 -7.224961904e-01 -1.275307218e+00 -1.499041314e+00 3.80 -6.981900395e-01 -1.234856102e+00 -1.455651452e+00 3.82 -6.748045587e-01 -1.195509021e+00 -1.413236670e+00 3.84 -6.522982800e-01 -1.157257997e+00 -1.371802804e+00 3.86 -6.306441529e-01 -1.120093083e+00 -1.331347179e+00 3.88 -6.098146752e-01 -1.084005101e+00 -1.291861854e+00 3.90 -5.897813499e-01 -1.048985709e+00 -1.253335190e+00 3.92 -5.705149043e-01 -1.015024745e+00 -1.215752396e+00 3.94 -5.519855269e-01 -9.821097746e-01 -1.179096104e+00 3.96 -5.341630961e-01 -9.502260276e-01 -1.143346989e+00 3.98 -5.170175210e-01 -9.193574620e-01 -1.108484448e+00 4.00 -5.005189913e-01 -8.894870408e-01 -1.074487329e+00 4.02 -4.846384045e-01 -8.605969009e-01 -1.041334741e+00 4.04 -4.693476548e-01 -8.326684829e-01 -1.009006891e+00 4.06 -4.546197520e-01 -8.056826316e-01 -9.774859115e-01 4.08 -4.404274793e-01 -7.796196363e-01 -9.467565569e-01 4.10 -4.267453275e-01 -7.544562100e-01 -9.168065807e-01 4.12 -4.135505102e-01 -7.301620503e-01 -8.876265745e-01 4.14 -4.008234546e-01 -7.067050401e-01 -8.592090706e-01 4.16 -3.885485397e-01 -6.840519596e-01 -8.315468197e-01 4.18 -3.767145875e-01 -6.621684437e-01 -8.046304277e-01 4.20 -3.653154789e-01 -6.410189224e-01 -7.784457987e-01 4.22 -3.543503986e-01 -6.205665476e-01 -7.529720344e-01 4.24 -3.438152925e-01 -6.007743956e-01 -7.281823122e-01 4.26 -3.337009170e-01 -5.816087741e-01 -7.040492534e-01 4.28 -3.239975102e-01 -5.630387029e-01 -6.805455358e-01 4.30 -3.146948377e-01 -5.450436835e-01 -6.576572333e-01 4.32 -3.057820238e-01 -5.276054145e-01 -6.353743028e-01 4.34 -2.972476485e-01 -5.107049320e-01 -6.136883284e-01 4.36 -2.890793403e-01 -4.943256377e-01 -5.925935689e-01 4.38 -2.812636668e-01 -4.784532011e-01 -5.720872890e-01 4.40 -2.737860308e-01 -4.630721684e-01 -5.521696007e-01 4.42 -2.666303428e-01 -4.481654441e-01 -5.328430124e-01 4.44 -2.597788018e-01 -4.337139255e-01 -5.141115346e-01 4.46 -2.532114409e-01 -4.196965221e-01 -4.959803153e-01 4.48 -2.469057336e-01 -4.060902963e-01 -4.784555887e-01 4.50 -2.408426645e-01 -3.928711419e-01 -4.615439830e-01 4.52 -2.350084885e-01 -3.800141351e-01 -4.452516330e-01 4.54 -2.293856317e-01 -3.674949030e-01 -4.295835226e-01 4.56 -2.239513730e-01 -3.552929294e-01 -4.145425819e-01 4.58 -2.186770049e-01 -3.433972281e-01 -4.001304844e-01 4.60 -2.135271326e-01 -3.318111988e-01 -3.863479071e-01 4.62 -2.084595921e-01 -3.205554457e-01 -3.731945549e-01 4.64 -2.034263074e-01 -3.096672396e-01 -3.606690296e-01 4.66 -1.983752733e-01 -2.991955533e-01 -3.487688266e-01 4.68 -1.932542465e-01 -2.891920957e-01 -3.374902692e-01 4.70 -1.880169155e-01 -2.797006951e-01 -3.268286674e-01 4.72 -1.826308670e-01 -2.707476621e-01 -3.167775109e-01 4.74 -1.770859793e-01 -2.623324515e-01 -3.073214019e-01 4.76 -1.714011369e-01 -2.544302097e-01 -2.984389053e-01 4.78 -1.656269076e-01 -2.469992319e-01 -2.901070878e-01 4.80 -1.598413342e-01 -2.399874001e-01 -2.823016001e-01 4.82 -1.541378924e-01 -2.333387133e-01 -2.749967304e-01 4.84 -1.486081010e-01 -2.269977955e-01 -2.681656387e-01 4.86 -1.433244115e-01 -2.209134241e-01 -2.617804580e-01 4.88 -1.383268532e-01 -2.150396226e-01 -2.558122710e-01 4.90 -1.336177929e-01 -2.093378977e-01 -2.502312537e-01 4.92 -1.291649495e-01 -2.037782884e-01 -2.450067662e-01 4.94 -1.249104197e-01 -1.983386423e-01 -2.401074161e-01 4.96 -1.207819475e-01 -1.930012464e-01 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