# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2006--Chamati-H-Papanicolaou-N-I-Mishin-Y-Papaconstantopoulos-D-A--Fe # implementation = 2006--Chamati-H--Fe--LAMMPS--ipr1 # composition = Fe # 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 A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 7.189644248e+05 nan 0.74 nan nan nan nan nan nan nan nan 4.965673706e+05 nan 0.76 nan nan nan nan nan nan nan nan 3.235956246e+05 nan 0.78 nan nan nan nan nan 4.133150288e+05 nan nan 1.900703591e+05 nan 0.80 nan nan nan nan nan 2.940479299e+05 nan nan 8.801650907e+04 nan 0.82 nan nan nan nan nan 2.003943069e+05 nan nan 1.105848272e+04 nan 0.84 nan nan nan nan nan 1.275107909e+05 nan nan -4.592634560e+04 nan 0.86 nan nan nan nan nan 7.144881973e+04 nan nan -8.706311090e+04 nan 0.88 nan nan nan 1.354690742e+05 1.355150268e+05 2.897792659e+04 nan nan -1.156651478e+05 -6.791590437e+04 0.90 nan -2.695136615e+05 nan 7.497359911e+03 7.534095924e+03 -2.550992088e+03 -1.770823305e+05 nan -1.343943710e+05 -1.201484483e+05 0.92 nan -2.862532014e+05 nan -9.094911339e+04 -9.091561199e+04 -2.529176946e+04 -2.079567677e+05 nan -1.453902395e+05 -1.576028278e+05 0.94 nan -2.938446523e+05 nan -1.654200722e+05 -1.653894430e+05 -4.098420214e+04 -2.277559161e+05 nan -1.503651417e+05 -1.832542899e+05 0.96 nan -2.944074497e+05 nan -2.204739707e+05 -2.204508156e+05 -5.104431796e+04 -2.388400882e+05 nan -1.506851180e+05 -1.995239872e+05 0.98 nan -2.896304170e+05 nan -2.598450647e+05 -2.598325105e+05 -5.663374379e+04 -2.431088716e+05 nan -1.474433653e+05 -2.083896752e+05 1.00 -2.865921701e+05 -2.808584954e+05 -3.021408089e+05 -2.865966822e+05 -2.865930924e+05 -5.870368147e+04 -2.420955988e+05 -3.019205498e+05 -1.415167123e+05 -2.114546535e+05 1.02 -3.032265438e+05 -2.691602573e+05 -3.084101717e+05 -3.032461955e+05 -3.032474082e+05 -5.802848351e+04 -2.370387450e+05 -3.108328081e+05 -1.336063758e+05 -2.100128956e+05 1.04 -3.118391578e+05 -2.553821063e+05 -3.086385293e+05 -3.118564027e+05 -3.118580408e+05 -5.523533973e+04 -2.289362952e+05 -3.131522442e+05 -1.242714592e+05 -2.051113407e+05 1.06 -3.141111112e+05 -2.401922958e+05 -3.041840493e+05 -3.141125004e+05 -3.141113394e+05 -5.083217803e+04 -2.185912048e+05 -3.103273281e+05 -1.139562829e+05 -1.975902109e+05 1.08 -3.114095791e+05 -2.241135768e+05 -2.961484386e+05 -3.113930025e+05 -3.113881109e+05 -4.522895675e+04 -2.066450878e+05 -3.035323514e+05 -1.030115372e+05 -1.881174939e+05 1.10 -3.048502149e+05 -2.075493406e+05 -2.854206977e+05 -3.048254792e+05 -3.048183593e+05 -3.875257750e+04 -1.936016275e+05 -2.937229808e+05 -9.171144968e+04 -1.772276253e+05 1.12 -2.953451931e+05 -1.908097043e+05 -2.727146363e+05 -2.953258801e+05 -2.953195775e+05 -3.166298568e+04 -1.798517918e+05 -2.816764808e+05 -8.026860073e+04 -1.653544852e+05 1.14 -2.836378444e+05 -1.741342737e+05 -2.586011347e+05 -2.836328936e+05 -2.836307594e+05 -2.416933106e+04 -1.657018960e+05 -2.680196655e+05 -6.884694073e+04 -1.528507049e+05 1.16 -2.703311846e+05 -1.577065774e+05 -2.435388746e+05 -2.703418503e+05 -2.703458052e+05 -1.644196642e+04 -1.513955389e+05 -2.532544085e+05 -5.757225351e+04 -1.399967423e+05 1.18 -2.559118075e+05 -1.416622670e+05 -2.278996174e+05 -2.559333927e+05 -2.559427491e+05 -8.675869781e+03 -1.371253346e+05 -2.377818220e+05 -4.653926658e+04 -1.270096123e+05 1.20 -2.407708784e+05 -1.260974788e+05 -2.119817642e+05 -2.407956296e+05 -2.408077876e+05 -2.827756130e+03 -1.230394409e+05 -2.219212203e+05 -3.581643938e+04 -1.140554510e+05 1.22 -2.252200515e+05 -1.110766212e+05 -1.960170629e+05 -2.252403660e+05 -2.252524881e+05 8.405152020e+02 -1.092480276e+05 -2.059232884e+05 -2.545023634e+04 -1.012624758e+05 1.24 -2.095033683e+05 -9.664086609e+04 -1.801804152e+05 -2.095149732e+05 -2.095250456e+05 3.019794383e+03 -9.583160867e+04 -1.899811534e+05 -1.655372843e+04 -8.872977911e+04 1.26 -1.938098912e+05 -8.281576053e+04 -1.646036501e+05 -1.938123879e+05 -1.938190944e+05 4.197239368e+03 -8.284906149e+04 -1.742417778e+05 -1.036025057e+04 -7.653175125e+04 1.28 -1.782855406e+05 -6.961457742e+04 -1.493858350e+05 -1.782805215e+05 -1.782829645e+05 4.713114774e+03 -7.034243922e+04 -1.588158837e+05 -6.115722282e+03 -6.472052700e+04 1.30 -1.630417048e+05 -5.703951762e+04 -1.345982954e+05 -1.630313756e+05 -1.630294630e+05 4.803406365e+03 -5.833900587e+04 -1.437853804e+05 -3.254659542e+03 -5.332890513e+04 1.32 -1.481621991e+05 -4.508405513e+04 -1.202893654e+05 -1.481492961e+05 -1.481442601e+05 4.630720346e+03 -4.685233115e+04 -1.292096986e+05 -1.369207510e+03 -4.237501667e+04 1.34 -1.337094195e+05 -3.374079382e+04 -1.064914451e+05 -1.336971150e+05 -1.336912654e+05 4.305927432e+03 -3.588411106e+04 -1.151310691e+05 -1.655863511e+02 -3.186799006e+04 1.36 -1.197284097e+05 -2.436937483e+04 -9.322655920e+04 -1.197198481e+05 -1.197156265e+05 3.903472913e+03 -2.592669397e+04 -1.015781827e+05 5.670001984e+02 -2.266722685e+04 1.38 -1.062489965e+05 -1.748625092e+04 -8.050842107e+04 -1.062470528e+05 -1.062462480e+05 3.472303118e+03 -1.847455681e+04 -8.856831234e+04 9.788739011e+02 -1.592269262e+04 1.40 -9.328849284e+04 -1.244942128e+04 -6.834217905e+04 -9.329547464e+04 -9.329897088e+04 3.043671258e+03 -1.302910790e+04 -7.610928525e+04 1.176506585e+03 -1.102880418e+04 1.42 -8.085583684e+04 -8.780763162e+03 -5.672450625e+04 -8.087247342e+04 -8.088026668e+04 2.636654933e+03 -9.071487035e+03 -6.420175305e+04 1.234785375e+03 -7.502736641e+03 1.44 -6.895496841e+04 -6.123794303e+03 -4.564579098e+04 -6.897910784e+04 -6.899039602e+04 2.262010482e+03 -6.214284374e+03 -5.284072191e+04 1.205913393e+03 -4.983123561e+03 1.46 -5.758519449e+04 -4.212347311e+03 -3.509284037e+04 -5.761176389e+04 -5.762515620e+04 1.924879856e+03 -4.168159799e+03 -4.201619688e+04 1.125836191e+03 -3.200479398e+03 1.48 -4.673975384e+04 -2.847907955e+03 -2.611446287e+04 -4.676267729e+04 -4.677652036e+04 1.626697854e+03 -2.717312413e+03 -3.185888955e+04 1.018897271e+03 -1.954784588e+03 1.50 -3.640558032e+04 -1.882990533e+03 -1.934070382e+04 -3.642042693e+04 -3.643320416e+04 1.366537294e+03 -1.701118479e+03 -2.377511043e+04 9.012153268e+02 -1.098152813e+03 1.52 -2.739040760e+04 -1.208469459e+03 -1.424652599e+04 -2.739493649e+04 -2.740376559e+04 1.142056436e+03 -1.000289196e+03 -1.766074363e+04 7.831236755e+02 -5.215712935e+02 1.54 -2.051713202e+04 -7.437854751e+02 -1.042922787e+04 -2.051541006e+04 -2.052073900e+04 9.501522510e+02 -5.264849866e+02 -1.304852537e+04 6.709258464e+02 -1.448893035e+02 1.56 -1.529518699e+04 -4.295530906e+02 -7.579789368e+03 -1.529092784e+04 -1.529363539e+04 7.873938488e+02 -2.145645161e+02 -9.580844573e+03 5.681581286e+02 9.067602174e+01 1.58 -1.133927362e+04 -2.221117235e+02 -5.461770566e+03 -1.133474331e+04 -1.133559831e+04 6.503009079e+02 -1.678167706e+01 -6.983819871e+03 4.764921128e+02 2.280744488e+02 1.60 -8.352858013e+03 -8.952987669e+01 -3.895091199e+03 -8.349068217e+03 -8.348669039e+03 5.355184024e+02 1.016246244e+02 -5.047708873e+03 3.963751822e+02 2.985138839e+02 1.62 -6.107488756e+03 -8.638113348e+00 -2.743070207e+03 -6.104754316e+03 -6.103590670e+03 4.399199504e+02 1.658036390e+02 -3.612029843e+03 3.274821258e+02 3.244927755e+02 1.64 -4.427259092e+03 3.722291255e+01 -1.902089410e+03 -4.425586094e+03 -4.424088560e+03 3.606623493e+02 1.938324135e+02 -2.554159029e+03 2.690293361e+02 3.220516706e+02 1.66 -3.176874967e+03 5.992033276e+01 -1.293607635e+03 -3.176120268e+03 -3.174654536e+03 2.952069415e+02 1.985938092e+02 -1.780495147e+03 2.199893530e+02 3.024683449e+02 1.68 -2.252374439e+03 6.782123203e+01 -8.581178492e+02 -2.252322194e+03 -2.251152559e+03 2.413187551e+02 1.891582510e+02 -1.219669628e+03 1.792345803e+02 2.735371447e+02 1.70 -1.573983528e+03 6.674772091e+01 -5.505881811e+02 -1.574390937e+03 -1.573645622e+03 1.970523538e+02 1.718038744e+02 -8.173764412e+02 1.456309172e+02 2.405233117e+02 1.72 -1.080621043e+03 6.067740175e+01 -3.370135373e+02 -1.081248251e+03 -1.080919907e+03 1.607303271e+02 1.507743560e+02 -5.324187416e+02 1.180957548e+02 2.068702365e+02 1.74 -7.256267604e+02 5.225757189e+01 -1.917941604e+02 -7.262709339e+02 -7.262611202e+02 1.309194469e+02 1.288450714e+02 -3.336623756e+02 9.563076522e+01 1.747239924e+02 1.76 -4.734391763e+02 4.318460173e+01 -9.573815238e+01 -4.739693941e+02 -4.741509217e+02 1.064254512e+02 1.077449391e+02 -1.976775795e+02 7.733815690e+01 1.453210242e+02 1.78 -2.970456701e+02 3.448502037e+01 -3.454434942e+01 -2.974150931e+02 -2.976790627e+02 8.628440130e+01 8.846880095e+01 -1.069211436e+02 6.242711849e+01 1.192713361e+02 1.80 -1.760283694e+02 2.672263418e+01 2.355022322e+00 -1.762545246e+02 -1.765288625e+02 6.972063153e+01 7.150693167e+01 -4.833763078e+01 5.022996235e+01 9.676417720e+01 1.82 -9.504818715e+01 2.014898783e+01 2.269019046e+01 -9.517681610e+01 -9.542353767e+01 5.610772453e+01 5.701217916e+01 -1.227998282e+01 4.022134760e+01 7.771634733e+01 1.84 -4.265387042e+01 1.481107045e+01 3.205280618e+01 -4.272962002e+01 -4.293421388e+01 4.493526134e+01 4.492038897e+01 8.323728282e+00 3.199419748e+01 6.187805884e+01 1.86 -1.035157467e+01 1.062770202e+01 3.443650317e+01 -1.040446173e+01 -1.056575252e+01 3.578001278e+01 3.503621199e+01 1.860925787e+01 2.523168750e+01 4.890686239e+01 1.88 8.113486225e+00 7.443647517e+00 3.264863221e+01 8.068396746e+00 7.945248907e+00 2.828976031e+01 2.709341686e+01 2.226268884e+01 1.968346987e+01 3.841845605e+01 1.90 1.730571008e+01 5.067485554e+00 2.862106910e+01 1.726282176e+01 1.717032257e+01 2.217242114e+01 2.079572393e+01 2.188858927e+01 1.514338558e+01 3.002092317e+01 1.92 2.051662428e+01 3.297342642e+00 2.364480772e+01 2.047465923e+01 2.040525969e+01 1.718655345e+01 1.584330824e+01 1.928863394e+01 1.143862992e+01 2.333690204e+01 1.94 2.008316055e+01 1.943798760e+00 1.854721815e+01 2.004210961e+01 1.998938452e+01 1.313280981e+01 1.194958612e+01 1.567300941e+01 8.424240851e+00 1.801730059e+01 1.96 1.762950594e+01 8.662782136e-01 1.382444738e+01 1.758965629e+01 1.754885025e+01 9.846355805e+00 8.857509759e+00 1.182081212e+01 5.978762716e+00 1.375493329e+01 1.98 1.425166641e+01 -2.290480321e-02 9.739597081e+00 1.421369478e+01 1.418183527e+01 7.190592491e+00 6.368700624e+00 8.202052170e+00 4.000603508e+00 1.031020709e+01 2.00 1.065877753e+01 -7.741081811e-01 6.395113612e+00 1.062410030e+01 1.059977383e+01 5.052054112e+00 4.342802217e+00 5.069930057e+00 2.405278970e+00 7.507687682e+00 2.02 7.281347798e+00 -1.413025253e+00 3.786050797e+00 7.252213177e+00 7.235090058e+00 3.336260495e+00 2.681859030e+00 2.529609447e+00 1.123089766e+00 5.219664865e+00 2.04 4.353638644e+00 -1.953702212e+00 1.839581168e+00 4.332608322e+00 4.322846222e+00 1.964547471e+00 1.318111676e+00 5.884383864e-01 9.682558415e-02 3.353239398e+00 2.06 1.975221370e+00 -2.407643787e+00 4.444029664e-01 1.964319524e+00 1.962046350e+00 8.718412082e-01 2.016465205e-01 -8.080963226e-01 -7.203914944e-01 1.837456920e+00 2.08 1.558218835e-01 -2.785166731e+00 -5.281255217e-01 1.558814967e-01 1.609456019e-01 4.498557923e-03 -7.089113663e-01 -1.750982454e+00 -1.366946097e+00 6.131347559e-01 2.10 -1.152498119e+00 -3.095649165e+00 -1.208983705e+00 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