# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2007--Silva-A-C-Agren-J-Clavaguera-Mora-M-T-et-al--Al-Ni # implementation = 2007--Silva-A-C--Al-Ni--LAMMPS--ipr1 # composition = AlNi # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan 2.248718621e+02 2.248718621e+02 nan nan 0.78 nan nan nan nan 2.106833477e+02 2.106833477e+02 nan nan 0.80 nan nan nan nan 1.973395586e+02 1.973395586e+02 nan nan 0.82 nan nan nan nan 1.847910012e+02 1.847910012e+02 nan nan 0.84 nan nan nan nan 1.729911243e+02 1.729911243e+02 nan nan 0.86 nan nan nan nan 1.618961359e+02 1.618961359e+02 nan nan 0.88 2.358147825e+02 2.358147825e+02 nan nan 1.514648321e+02 1.514648321e+02 nan nan 0.90 2.205756373e+02 2.205756373e+02 nan nan 1.416584377e+02 1.416584377e+02 nan nan 0.92 2.062426893e+02 2.062426893e+02 nan nan 1.324404568e+02 1.324404568e+02 nan nan 0.94 1.927644599e+02 1.927644599e+02 nan nan 1.237765338e+02 1.237765338e+02 nan nan 0.96 1.800923037e+02 1.800923037e+02 2.890337885e+02 2.890337885e+02 1.156343235e+02 1.156343235e+02 nan nan 0.98 1.681802556e+02 1.681802556e+02 2.704622221e+02 2.704622221e+02 1.079833690e+02 1.079833690e+02 3.179781953e+02 3.179781953e+02 1.00 1.569848875e+02 1.569848875e+02 2.529929261e+02 2.529929261e+02 1.007949884e+02 1.007949884e+02 2.977422335e+02 2.977422335e+02 1.02 1.464651707e+02 1.464651707e+02 2.365634536e+02 2.365634536e+02 9.404216802e+01 9.404216802e+01 2.787024779e+02 2.787024779e+02 1.04 1.365823473e+02 1.365823473e+02 2.211147731e+02 2.211147731e+02 8.769946289e+01 8.769946289e+01 2.607911573e+02 2.607911573e+02 1.06 1.272998076e+02 1.272998076e+02 2.065910873e+02 2.065910873e+02 8.174290326e+01 8.174290326e+01 2.439442269e+02 2.439442269e+02 1.08 1.185829738e+02 1.185829738e+02 1.929396613e+02 1.929396613e+02 7.614990723e+01 7.614990723e+01 2.281011681e+02 2.281011681e+02 1.10 1.103991901e+02 1.103991901e+02 1.801106594e+02 1.801106594e+02 7.089919876e+01 7.089919876e+01 2.132047983e+02 2.132047983e+02 1.12 1.027176193e+02 1.027176193e+02 1.680569905e+02 1.680569905e+02 6.597073076e+01 6.597073076e+01 1.992010908e+02 1.992010908e+02 1.14 9.550914335e+01 9.550914335e+01 1.567341614e+02 1.567341614e+02 6.134561297e+01 6.134561297e+01 1.860390045e+02 1.860390045e+02 1.16 8.874627094e+01 8.874627094e+01 1.461001382e+02 1.461001382e+02 5.700604436e+01 5.700604436e+01 1.736703232e+02 1.736703232e+02 1.18 8.240304862e+01 8.240304862e+01 1.361152141e+02 1.361152141e+02 5.293524959e+01 5.293524959e+01 1.620495023e+02 1.620495023e+02 1.20 7.645497738e+01 7.645497738e+01 1.267418852e+02 1.267418852e+02 4.911741932e+01 4.911741932e+01 1.511335249e+02 1.511335249e+02 1.22 7.087893342e+01 7.087893342e+01 1.179447313e+02 1.179447313e+02 4.553765425e+01 4.553765425e+01 1.408817644e+02 1.408817644e+02 1.24 6.565309322e+01 6.565309322e+01 1.096903044e+02 1.096903044e+02 4.218191239e+01 4.218191239e+01 1.312558555e+02 1.312558555e+02 1.26 6.075686258e+01 6.075686258e+01 1.019470223e+02 1.019470223e+02 3.903695967e+01 3.903695967e+01 1.222195715e+02 1.222195715e+02 1.28 5.617080942e+01 5.617080942e+01 9.468506781e+01 9.468506781e+01 3.609032338e+01 3.609032338e+01 1.137387080e+02 1.137387080e+02 1.30 5.187660021e+01 5.187660021e+01 8.787629310e+01 8.787629310e+01 3.333024838e+01 3.333024838e+01 1.057809733e+02 1.057809733e+02 1.32 4.785693973e+01 4.785693973e+01 8.149412965e+01 8.149412965e+01 3.074565594e+01 3.074565594e+01 9.831588412e+01 9.831588412e+01 1.34 4.409551415e+01 4.409551415e+01 7.551350237e+01 7.551350237e+01 2.832610506e+01 2.832610506e+01 9.131466729e+01 9.131466729e+01 1.36 4.057693711e+01 4.057693711e+01 6.991074854e+01 6.991074854e+01 2.606175595e+01 2.606175595e+01 8.475016657e+01 8.475016657e+01 1.38 3.728669864e+01 3.728669864e+01 6.466354090e+01 6.466354090e+01 2.394333572e+01 2.394333572e+01 7.859675433e+01 7.859675433e+01 1.40 3.421111693e+01 3.421111693e+01 5.975081485e+01 5.975081485e+01 2.196210605e+01 2.196210605e+01 7.283024804e+01 7.283024804e+01 1.42 3.133729254e+01 3.133729254e+01 5.515269949e+01 5.515269949e+01 2.010983276e+01 2.010983276e+01 6.742783122e+01 6.742783122e+01 1.44 2.865306524e+01 2.865306524e+01 5.085045235e+01 5.085045235e+01 1.837875709e+01 1.837875709e+01 6.236797862e+01 6.236797862e+01 1.46 2.614697306e+01 2.614697306e+01 4.682639755e+01 4.682639755e+01 1.676156868e+01 1.676156868e+01 5.763038541e+01 5.763038541e+01 1.48 2.380821360e+01 2.380821360e+01 4.306386725e+01 4.306386725e+01 1.525138013e+01 1.525138013e+01 5.319590016e+01 5.319590016e+01 1.50 2.162660734e+01 2.162660734e+01 3.954714617e+01 3.954714617e+01 1.384170293e+01 1.384170293e+01 4.904646134e+01 4.904646134e+01 1.52 1.959256306e+01 1.959256306e+01 3.626141919e+01 3.626141919e+01 1.252642484e+01 1.252642484e+01 4.516503736e+01 4.516503736e+01 1.54 1.769704507e+01 1.769704507e+01 3.319272162e+01 3.319272162e+01 1.129978855e+01 1.129978855e+01 4.153556974e+01 4.153556974e+01 1.56 1.593154215e+01 1.593154215e+01 3.032789224e+01 3.032789224e+01 1.015637155e+01 1.015637155e+01 3.814291938e+01 3.814291938e+01 1.58 1.428803831e+01 1.428803831e+01 2.765452872e+01 2.765452872e+01 9.091067125e+00 9.091067125e+00 3.497281564e+01 3.497281564e+01 1.60 1.275898498e+01 1.275898498e+01 2.516094557e+01 2.516094557e+01 8.099066429e+00 8.099066429e+00 3.201180828e+01 3.201180828e+01 1.62 1.133727485e+01 1.133727485e+01 2.283613424e+01 2.283613424e+01 7.175841611e+00 7.175841611e+00 2.924722189e+01 2.924722189e+01 1.64 1.001621706e+01 1.001621706e+01 2.066972546e+01 2.066972546e+01 6.317129861e+00 6.317129861e+00 2.666711286e+01 2.666711286e+01 1.66 8.789513752e+00 8.789513752e+00 1.865195353e+01 1.865195353e+01 5.518918359e+00 5.518918359e+00 2.426022863e+01 2.426022863e+01 1.68 7.651237904e+00 7.651237904e+00 1.677362260e+01 1.677362260e+01 4.777430074e+00 4.777430074e+00 2.201596910e+01 2.201596910e+01 1.70 6.595812376e+00 6.595812376e+00 1.502607468e+01 1.502607468e+01 4.089110365e+00 4.089110365e+00 1.992435024e+01 1.992435024e+01 1.72 5.617990106e+00 5.617990106e+00 1.340115952e+01 1.340115952e+01 3.450614330e+00 3.450614330e+00 1.797596959e+01 1.797596959e+01 1.74 4.712835398e+00 4.712835398e+00 1.189120602e+01 1.189120602e+01 2.858794879e+00 2.858794879e+00 1.616197366e+01 1.616197366e+01 1.76 3.875706213e+00 3.875706213e+00 1.048899522e+01 1.048899522e+01 2.310691451e+00 2.310691451e+00 1.447402711e+01 1.447402711e+01 1.78 3.102237453e+00 3.102237453e+00 9.187734755e+00 9.187734755e+00 1.803519382e+00 1.803519382e+00 1.290428358e+01 1.290428358e+01 1.80 2.388325157e+00 2.388325157e+00 7.981034721e+00 7.981034721e+00 1.334659863e+00 1.334659863e+00 1.144535812e+01 1.144535812e+01 1.82 1.730111575e+00 1.730111575e+00 6.862884856e+00 6.862884856e+00 9.016504591e-01 9.016504591e-01 1.009030116e+01 1.009030116e+01 1.84 1.123971063e+00 1.123971063e+00 5.827632956e+00 5.827632956e+00 5.021761675e-01 5.021761675e-01 8.832573865e+00 8.832573865e+00 1.86 5.664967521e-01 5.664967521e-01 4.869964479e+00 4.869964479e+00 1.340609603e-01 1.340609603e-01 7.666024840e+00 7.666024840e+00 1.88 5.448796026e-02 5.448796026e-02 3.984883267e+00 3.984883267e+00 -2.047401887e-01 -2.047401887e-01 6.584868129e+00 6.584868129e+00 1.90 -4.150616950e-01 -4.150616950e-01 3.167693336e+00 3.167693336e+00 -5.161488324e-01 -5.161488324e-01 5.583662412e+00 5.583662412e+00 1.92 -8.449755219e-01 -8.449755219e-01 2.413981669e+00 2.413981669e+00 -8.019701561e-01 -8.019701561e-01 4.657291354e+00 4.657291354e+00 1.94 -1.237904360e+00 -1.237904360e+00 1.719601953e+00 1.719601953e+00 -1.063899689e+00 -1.063899689e+00 3.800945029e+00 3.800945029e+00 1.96 -1.596336596e+00 -1.596336596e+00 1.080659213e+00 1.080659213e+00 -1.303529639e+00 -1.303529639e+00 3.010102369e+00 3.010102369e+00 1.98 -1.922607612e+00 -1.922607612e+00 4.934953059e-01 4.934953059e-01 -1.522354874e+00 -1.522354874e+00 2.280514586e+00 2.280514586e+00 2.00 -2.218908713e+00 -2.218908713e+00 -4.532478635e-02 -4.532478635e-02 -1.721778561e+00 -1.721778561e+00 1.608189509e+00 1.608189509e+00 2.02 -2.487295545e+00 -2.487295545e+00 -5.390258904e-01 -5.390258904e-01 -1.903117495e+00 -1.903117495e+00 9.893768014e-01 9.893768014e-01 2.04 -2.729696048e+00 -2.729696048e+00 -9.906348700e-01 -9.906348700e-01 -2.067607128e+00 -2.067607128e+00 4.205539795e-01 4.205539795e-01 2.06 -2.947917958e+00 -2.947917958e+00 -1.402992164e+00 -1.402992164e+00 -2.216406327e+00 -2.216406327e+00 -1.015867782e-01 -1.015867782e-01 2.08 -3.143655890e+00 -3.143655890e+00 -1.778762676e+00 -1.778762676e+00 -2.350601857e+00 -2.350601857e+00 -5.801510892e-01 -5.801510892e-01 2.10 -3.318498013e+00 -3.318498013e+00 -2.120446057e+00 -2.120446057e+00 -2.471212456e+00 -2.471212456e+00 -1.018054127e+00 -1.018054127e+00 2.12 -3.473932353e+00 -3.473932353e+00 -2.430386409e+00 -2.430386409e+00 -2.579193117e+00 -2.579193117e+00 -1.418031726e+00 -1.418031726e+00 2.14 -3.611352736e+00 -3.611352736e+00 -2.710781439e+00 -2.710781439e+00 -2.675438632e+00 -2.675438632e+00 -1.782650863e+00 -1.782650863e+00 2.16 -3.732064396e+00 -3.732064396e+00 -2.963691110e+00 -2.963691110e+00 -2.760787202e+00 -2.760787202e+00 -2.114319553e+00 -2.114319553e+00 2.18 -3.837289264e+00 -3.837289264e+00 -3.191045785e+00 -3.191045785e+00 -2.836023784e+00 -2.836023784e+00 -2.415296182e+00 -2.415296182e+00 2.20 -3.928170947e+00 -3.928170947e+00 -3.394653917e+00 -3.394653917e+00 -2.901883248e+00 -2.901883248e+00 -2.687698320e+00 -2.687698320e+00 2.22 -4.005779432e+00 -4.005779432e+00 -3.576209309e+00 -3.576209309e+00 -2.959053363e+00 -2.959053363e+00 -2.933511026e+00 -2.933511026e+00 2.24 -4.071115517e+00 -4.071115517e+00 -3.737297949e+00 -3.737297949e+00 -3.008177603e+00 -3.008177603e+00 -3.154594699e+00 -3.154594699e+00 2.26 -4.125114985e+00 -4.125114985e+00 -3.879404465e+00 -3.879404465e+00 -3.049857800e+00 -3.049857800e+00 -3.352692469e+00 -3.352692469e+00 2.28 -4.168652543e+00 -4.168652543e+00 -4.003918207e+00 -4.003918207e+00 -3.084656642e+00 -3.084656642e+00 -3.529437177e+00 -3.529437177e+00 2.30 -4.202545527e+00 -4.202545527e+00 -4.112138976e+00 -4.112138976e+00 -3.113100028e+00 -3.113100028e+00 -3.686357948e+00 -3.686357948e+00 2.32 -4.227557397e+00 -4.227557397e+00 -4.205282434e+00 -4.205282434e+00 -3.135679296e+00 -3.135679296e+00 -3.824886398e+00 -3.824886398e+00 2.34 -4.244401030e+00 -4.244401030e+00 -4.284485195e+00 -4.284485195e+00 -3.152853308e+00 -3.152853308e+00 -3.946362483e+00 -3.946362483e+00 2.36 -4.253741822e+00 -4.253741822e+00 -4.350809625e+00 -4.350809625e+00 -3.165050433e+00 -3.165050433e+00 -4.052040014e+00 -4.052040014e+00 2.38 -4.256200602e+00 -4.256200602e+00 -4.405248367e+00 -4.405248367e+00 -3.172670403e+00 -3.172670403e+00 -4.143091846e+00 -4.143091846e+00 2.40 -4.252356387e+00 -4.252356387e+00 -4.448728593e+00 -4.448728593e+00 -3.176086064e+00 -3.176086064e+00 -4.220614782e+00 -4.220614782e+00 2.42 -4.242748967e+00 -4.242748967e+00 -4.482116024e+00 -4.482116024e+00 -3.175645032e+00 -3.175645032e+00 -4.285634183e+00 -4.285634183e+00 2.44 -4.227881345e+00 -4.227881345e+00 -4.506218707e+00 -4.506218707e+00 -3.171671249e+00 -3.171671249e+00 -4.339108318e+00 -4.339108318e+00 2.46 -4.208222027e+00 -4.208222027e+00 -4.521790573e+00 -4.521790573e+00 -3.164471147e+00 -3.164471147e+00 -4.381932460e+00 -4.381932460e+00 2.48 -4.184207181e+00 -4.184207181e+00 -4.529534783e+00 -4.529534783e+00 -3.156435478e+00 -3.156435478e+00 -4.414942739e+00 -4.414942739e+00 2.50 -4.156242669e+00 -4.156242669e+00 -4.530106886e+00 -4.530106886e+00 -3.157403991e+00 -3.157403991e+00 -4.438919776e+00 -4.438919776e+00 2.52 -4.124705954e+00 -4.124705954e+00 -4.524117786e+00 -4.524117786e+00 -3.145718925e+00 -3.145718925e+00 -4.454592106e+00 -4.454592106e+00 2.54 -4.089947899e+00 -4.089947899e+00 -4.512136531e+00 -4.512136531e+00 -3.128280542e+00 -3.128280542e+00 -4.462639394e+00 -4.462639394e+00 2.56 -4.052294459e+00 -4.052294459e+00 -4.494692943e+00 -4.494692943e+00 -3.108802965e+00 -3.108802965e+00 -4.463695470e+00 -4.463695470e+00 2.58 -4.012048261e+00 -4.012048261e+00 -4.472280090e+00 -4.472280090e+00 -3.087482547e+00 -3.087482547e+00 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